Sample records for bond orbital population

  1. About counterintuitive orbital mixing and bond populations

    International Nuclear Information System (INIS)

    Jorge, F.E.; Giambiagi, M.; Giambiagi, M.S. de


    It is shown that negative bond and orbital populations may be avoided by the introduction of a weight factor in a bond index definition, together with a suitable parameterization. The negative bond populations found for first-row metal complexes need not be ascribed to counterintuitive orbital mixing but rather, essentially, to the equipartition of the charge distribution. Different definitions of the bond population are compared for ferrocene and the effects of some parameterizations are discussed. (Author) [pt

  2. NASA Orbital Debris Baseline Populations (United States)

    Krisko, Paula H.; Vavrin, A. B.


    The NASA Orbital Debris Program Office has created high fidelity populations of the debris environment. The populations include objects of 1 cm and larger in Low Earth Orbit through Geosynchronous Transfer Orbit. They were designed for the purpose of assisting debris researchers and sensor developers in planning and testing. This environment is derived directly from the newest ORDEM model populations which include a background derived from LEGEND, as well as specific events such as the Chinese ASAT test, the Iridium 33/Cosmos 2251 accidental collision, the RORSAT sodium-potassium droplet releases, and other miscellaneous events. It is the most realistic ODPO debris population to date. In this paper we present the populations in chart form. We describe derivations of the background population and the specific populations added on. We validate our 1 cm and larger Low Earth Orbit population against SSN, Haystack, and HAX radar measurements.

  3. Introducing a new bond reactivity index: Philicities for natural bond orbitals. (United States)

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


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

  4. Assessing the Bonding Properties of Individual Molecular Orbitals


    Robinson, PJ; Alexandrova, AN


    © 2015 American Chemical Society. Molecular orbitals (MOs), while one of the most widely used representations of the electronic structure of a system, are often too complex to intuit properties. Aside from the simplest of cases, it is not necessarily possible to visually tell which orbitals are bonding or antibonding along particular directions, especially in cases of highly delocalized and nontrivial bonding like metal clusters or solids. We propose a method for easily assessing and comparin...

  5. Density functional theory, natural bond orbital and quantum theory of ...

    Indian Academy of Sciences (India)

    Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes. XIQIAN NIU, ZHENGGUO HUANG. ∗. , LINGLING MA, TINGTING SHEN and LINGFEI GUO. Tianjin Key Laboratory of Structure and Performance for ...

  6. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions

    International Nuclear Information System (INIS)

    West, Aaron C.; Schmidt, Michael W.; Gordon, Mark S.; Ruedenberg, Klaus


    Through a basis-set-independent web of localizing orbital-transformations, the electronic wave function of a molecule is expressed in terms of a set of orbitals that reveal the atomic structure and the bonding pattern of a molecule. The analysis is based on resolving the valence orbital space in terms of an internal space, which has minimal basis set dimensions, and an external space. In the internal space, oriented quasi-atomic orbitals and split-localized molecular orbitals are determined by new, fast localization methods. The density matrix between the oriented quasi-atomic orbitals as well as the locations of the split-localized orbitals exhibit atomic populations and inter-atomic bonding patterns. A correlation-adapted quasi-atomic basis is determined in the external orbital space. The general formulations are specified in detail for Hartree-Fock wave functions. Applications to specific molecules exemplify the general scheme

  7. Impacts on Explorer 46 from an Earth orbiting population (United States)

    Kessler, D. J.


    Explorer 46 was launched into Earth orbit in August 1972 to evaluate the effectiveness of using double-wall structures to protect against meteoroids. The data from the Meteoroid Bumper Experiment on Explorer 46 is reexamined and it is concluded that most of the impacts originated from an Earth orbiting population. The probable source of this orbiting population is solid rocket motors fired in Earth orbit.

  8. Molecular orbital studies of the bonding in heavy element organometallics

    International Nuclear Information System (INIS)

    Bursten, B.E.


    This progress report contains highlights of research projects in actinide chemistry. Projects covered are bonding in Np, Pu, and transplutonium organometallic compounds, applications of the discrete variational Xα method to actinide chemistry, ab initio calculations on actinide molecules, and experimental comparisons of organoactinide and organotransition metal chemistry. Also included is brief discussions on budgets, funding, invited papers and invited presentations. (JL)

  9. Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model

    International Nuclear Information System (INIS)

    Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En


    We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

  10. The role of radial nodes of atomic orbitals for chemical bonding and the periodic table. (United States)

    Kaupp, Martin


    The role of radial nodes, or of their absence, in valence orbitals for chemical bonding and periodic trends is discussed from a unified viewpoint. In particular, we emphasize the special role of the absence of a radial node whenever a shell with angular quantum number l is occupied for the first time (lack of "primogenic repulsion"), as with the 1s, 2p, 3d, and 4f shells. Although the consequences of the very compact 2p shell (e.g. good isovalent hybridization, multiple bonding, high electronegativity, lone-pair repulsion, octet rule) are relatively well known, it seems that some of the aspects of the very compact 3d shell in transition-metal chemistry are less well appreciated, e.g., the often weakened and stretched bonds at equilibrium structure, the frequently colored complexes, and the importance of nondynamical electron-correlation effects in bonding. Copyright (c) 2006 Wiley Periodicals, Inc.

  11. Bony orbital distances among the Filipino population. (United States)

    Barone, Constance M; Jimenez, David F; Laskey, Antoinette; Alcantara, Briccio G; Braddock, Stephen R


    Six hundred and seventy seven radiographs were selected from the logs of films taken in a major hospital in Metro Manila, Philippines over the course of the previous year. Two hundred and eighty-eight female and 389 male, healthy Filipinos between the ages of birth and twenty years were selected based on the availability of a modified Waters' projection and lateral skull film taken at the same time. Measurements for the lateral orbital wall were made at the site of the suture on the medial surface of the zygomatic bone. The medial orbital wall measurement was the distance between the dacrya using a correction factor formula of CF = D-d/D where D is the target film distance and d is the object film distance (1). The actual bony measurements were calculated. The data was gathered and plotted according to sex and in age in years. Graphs were generated using SAS over a graph software. Lines were smooth using cubic spline technique developed by Reinsch with the smoothest value of 75 (2). The mean plus two, four, and six standard deviations were included in each of the curves.

  12. DFT Study of the Structure, Reactivity, Natural Bond Orbital and Hyperpolarizability of Thiazole Azo Dyes

    Directory of Open Access Journals (Sweden)

    Osman I. Osman


    Full Text Available The structure, reactivity, natural bond orbital (NBO, linear and nonlinear optical (NLO properties of three thiazole azo dyes (A, B and C were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters,dipolemoments,HOMO-LUMO(highest occupied molecular orbital,lowest unoccupied molecular orbital energy gaps, absorption wavelengths and total hyperpolarizabilities were investigated in carbon tetrachloride (CCl4 chloroform (CHCl3, dichloromethane (CH2Cl2 and dimethlysulphoxide (DMSO. The donor methoxyphenyl group deviates from planarity with the thiazole azo moiety by ca. 38◦; while the acceptor dicyanovinyl, indandione and dicyanovinylindanone groups diverge by ca. 6◦. The HOMOs for the three dyes are identical. They spread over the methoxyphenyl donor moiety, the thiazole and benzene rings as π-bonding orbitals. The LUMOs are shaped up by the nature of the acceptor moieties. The LUMOs of the A, B and C dyes extend over the indandione, malononitrile and dicyanovinylindanone acceptor moieties, respectively, as π-antibonding orbitals. The HOMO-LUMO splittings showed that Dye C is much more reactive than dyes A and B. Compared to dyes A and B, Dye C yielded a longer maximum absorption wavelength because of the stabilization of its LUMOs relative to those of the other two. The three dyes show solvatochromism accompanied by significant increases in hyperpolarizability. The enhancement of the total hyperpolarizability of C compared to those of A and B is due to the cumulative action of the long π-conjugation of the indanone ring and the stronger electron-withdrawing ability of the dicyanovinyl moiety that form the dicyanovinylindanone acceptor group. These findings are facilitated by a natural bond orbital (NBO technique. The very high total hyperpolarizabilities of the three dyes define their potent nonlinear optical (NLO behaviour.

  13. Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate (United States)

    Edwin, Bismi; Amalanathan, M.; Hubert Joe, I.


    Vibrational spectral analysis and quantum chemical computations based on density functional theory (DFT) have been performed on the organic crystal L-prolinium picrate (LPP). The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers of LPP have been investigated using B3LYP method. The calculated molecular geometry has been compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA 4 program. The various intramolecular interactions confirming the biological activity of the compound have been exposed by natural bond orbital analysis. The distribution of Mulliken atomic charges and bending of natural hybrid orbitals associated with hydrogen bonding also reflects the presence of intramolecular hydrogen bonding thereby enhancing bioactivity. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicates electron transport in the molecule and thereby bioactivity. Vibrational analysis reveals the presence of strong O-H⋯O and N-H⋯O interaction between L-prolinium and picrate ions providing evidence for the charge transfer interaction between the donor and acceptor groups and is responsible for its bioactivity.

  14. The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory. (United States)

    Canotilho, João; Castro, Ricardo A E


    Betaxolol is a selective beta(1) receptor blocker used in the treatment of hypertension and glaucoma. A study of the betaxolol structure based on infrared spectroscopy and natural bond orbital (NBO) theory is the main aim of the present research. FTIR spectra of the solid betaxolol were recorded in the region from 4000 to 400cm(-1), in the temperature range between 25 and -170 degrees C. For spectral interpretation, spectrum of the deuterated betaxolol and the theoretical vibrational spectra of the conformer present in the solid obtained at the B3LYP/6-31G* level of theory, were used. Further insight into the structure was provided by natural bond orbital theory. NBO analysis of the conformer, before and after optimization, was carried out at the same level of theory referred above. Vibrational modes involved in hydrogen bond in the stretching and bending region were used in the estimation of the enthalpy using empirical correlations between enthalpy and the frequency shift that occurs as a result of the establishment of intermolecular hydrogen bonds. A detailed study of the structure of betaxolol and of its intermolecular interactions was obtained from the combination spectroscopy and NBO theory. Copyright 2010 Elsevier B.V. All rights reserved.

  15. Orbital Exponent Optimization in Elementary VB Calculations of the Chemical Bond in the Ground State of Simple Molecular Systems (United States)

    Magnasco, Valerio


    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…

  16. Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

    Directory of Open Access Journals (Sweden)

    Dieter Cremer


    Full Text Available The bonding situation in mercury-alkali diatomics HgA (2Σ+ (A = Li, Na, K, Rb has been investigated employing the relativistic all-electron method Normalized Elimination of the Small Component (NESC, CCSD(T, and augmented VTZ basis sets. Although Hg,A interactions are typical of van der Waals complexes, trends in calculated De values can be explained on the basis of a 3-electron 2-orbital model utilizing calculated ionization potentials and the De values of HgA+(1Σ+ diatomics. HgA molecules are identified as orbital-driven van der Waals complexes. The relevance of results for the understanding of the properties of liquid alkali metal amalgams is discussed.

  17. Cleavage of thymine N3-H bonds by low-energy electrons attached to base π* orbitals

    International Nuclear Information System (INIS)

    Theodore, Magali; Sobczyk, Monika; Simons, Jack


    In this work, we extend our earlier studies on single strand break (SSB) formation in DNA to consider the possibility of cleaving a thymine N 3 -H bond to generate a nitrogen-centered anion and a hydrogen radical which might proceed to induce further bond cleavages. In earlier studies, we considered SSBs induced by low-energy electrons that attach to DNA bases' π* orbitals or to phosphate P=O π* orbitals to cleave sugar-phosphate C-O bonds or base-sugar N 1 -C bonds. We also studied the effects of base π-stacking on the rates of such bond cleavages. To date, our results suggest that sugar-phosphate C-O bonds have the lowest barriers to cleavage, that attachment of electrons with energies below 2 eV most likely occurs at the base π* orbitals, that electrons with energy above 2 eV can also attach to phosphate P=O π* orbitals, and that base π stacking has a modest but slowing effect on the rates of SSB formation. However, we had not yet examined the possibility that base N 3 -H bonds could rupture subsequent to base π* orbital capture. In the present work, the latter possibility is considered and it is found that the barrier to cleavage of the N 3 -H bond in thymine is considerably higher than for cleaving sugar-phosphate C-O bonds, so our prediction that SSB formation is dominated by C-O bond cleavage remains intact

  18. Global and local approaches to population analysis: Bonding patterns in superheavy element compounds (United States)

    Oleynichenko, Alexander; Zaitsevskii, Andréi; Romanov, Stepan; Skripnikov, Leonid V.; Titov, Anatoly V.


    Relativistic effective atomic configurations of superheavy elements Cn, Nh and Fl and their lighter homologues (Hg, Tl and Pb) in their simple compounds with fluorine and oxygen are determined using the analysis of local properties of molecular Kohn-Sham density matrices in the vicinity of heavy nuclei. The difference in populations of atomic spinors with the same orbital angular momentum and different total angular momenta is demonstrated to be essential for understanding the peculiarities of chemical bonding in superheavy element compounds. The results are fully compatible with those obtained by the relativistic iterative version of conventional projection analysis of global density matrices.

  19. Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

    International Nuclear Information System (INIS)

    Yao, Y.X.; Wang, C.Z.; Ho, K.M.


    A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

  20. The effective fragment molecular orbital method for fragments connected by covalent bonds.

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

    Full Text Available We extend the effective fragment molecular orbital method (EFMO into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kcal/mol for neutral polypeptides and 6 kcal/mol for charged polypeptides similar to FMO but obtained two to five times faster. For proteins, the errors are also within a few kcal/mol of the FMO results. We developed both the RHF and MP2 gradient for EFMO. Compared to ab initio, the EFMO optimized structures had an RMSD of 0.40 and 0.44 Å for RHF and MP2, respectively.

  1. A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. (United States)

    West, Aaron C; Schmidt, Michael W; Gordon, Mark S; Ruedenberg, Klaus


    The analysis of molecular electron density matrices in terms of quasi-atomic orbitals, which was developed in previous investigations, is quantitatively exemplified by a detailed application to the urea molecule. The analysis is found to identify strong and weak covalent bonding interactions as well as intramolecular charge transfers. It yields a qualitative as well as quantitative ab initio description of the bonding structure of this molecule, which raises questions regarding some traditional rationalizations.

  2. New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

    International Nuclear Information System (INIS)

    Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.


    An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

  3. Bonding character and s-p hybridization of orbitals of hydride molecules according to photoelectron spectroscopy data

    International Nuclear Information System (INIS)

    Vovna, V.I.


    In consideration of the electron structure of the molecules in terms of canonical many-centered orbitals by s-p hybridization we mean mixture of the ns and np orbitals of an atom into one molecular orbital. The PE spectra of the valence levels of the molecules give direct information on the influence of s-p hybridization on the bonding character and energies of the levels [1, 3]. In this article we discuss the influence of hybridization on the bonding character of the MO of the isoelectronic series A 7 H - A 6 H 2 - A 5 H 2 - A 4 H 4 according to the results of PE spectroscopy. To simplify the discussion we adopt the approximation of Kupmans theorem IP i = -var epsilon i

  4. Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity. (United States)

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


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

  5. Hydrogen bonded C-H···Y (Y = O, S, Hal) molecular complexes: A natural bond orbital analysis (United States)

    Isaev, A. N.


    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.

  6. Orbits

    CERN Document Server

    Xu, Guochang


    This is the first book of the satellite era which describes orbit theory with analytical solutions of the second order with respect to all possible disturbances. Based on such theory, the algorithms of orbits determination are completely revolutionized.

  7. Orbital


    Yourshaw, Matthew Stephen


    Orbital is a virtual reality gaming experience designed to explore the use of traditional narrative structure to enhance immersion in virtual reality. The story structure of Orbital was developed based on the developmental steps of 'The Hero's Journey,' a narrative pattern identified by Joseph Campbell. Using this standard narrative pattern, Orbital is capable of immersing the player quickly and completely for the entirety of play time. MFA

  8. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei


    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  9. Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory (United States)

    Borah, Mukunda Madhab; Devi, Th. Gomti


    The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

  10. Collisional cascading - The limits of population growth in low earth orbit (United States)

    Kessler, Donald J.


    Random collisions between made-made objects in earth orbit will lead to a significant source of orbital debris, but there are a number of uncertainties in these models, and additional analysis and data are required to fully characterize the future environment. However, the nature of these uncertainties are such that while the future environment is uncertain, the fact that collisions will control the future environment is less uncertain. The data that already exist is sufficient to show that cascading collisions will control the future debris environment with no, or very minor increases in the current low-earth-orbit population. Two populations control this process: explosion fragments and expended rocket bodies and payloads. Practices are already changing to limit explosions in low earth orbit; it is necessary to begin limiting the number of expended rocket bodies and payloads in orbit.

  11. Cooperativity of hydrogen-bonded networks in 7-azaindole(CH3OH)n (n=2,3) clusters evidenced by IR-UV ion-dip spectroscopy and natural bond orbital analysis. (United States)

    Sakota, Kenji; Kageura, Yutaka; Sekiya, Hiroshi


    IR-UV ion-dip spectra of the 7-azaindole (7AI)(CH(3)OH)(n) (n=1-3) clusters have been measured in the hydrogen-bonded NH and OH stretching regions to investigate the stable structures of 7AI(CH(3)OH)(n) (n=1-3) in the S(0) state and the cooperativity of the H-bonding interactions in the H-bonded networks. The comparison of the IR-UV ion-dip spectra with IR spectra obtained by quantum chemistry calculations shows that 7AI(CH(3)OH)(n) (n=1-3) have cyclic H-bonded structures, where the NH group and the heteroaromatic N atom of 7AI act as the proton donor and proton acceptor, respectively. The H-bonded OH stretch fundamental of 7AI(CH(3)OH)(2) is remarkably redshifted from the corresponding fundamental of (CH(3)OH)(2) by 286 cm(-1), which is an experimental manifestation of the cooperativity in H-bonding interaction. Similarly, two localized OH fundamentals of 7AI(CH(3)OH)(3) also exhibit large redshifts. The cooperativity of 7AI(CH(3)OH)(n) (n=2,3) is successfully explained by the donor-acceptor electron delocalization interactions between the lone-pair orbital in the proton acceptor and the antibonding orbital in the proton donor in natural bond orbital (NBO) analyses.

  12. Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, thermodynamic analysis and normal coordinate analysis of Salicylaldehyde p-methylphenylthiosemicarbazone by density functional method (United States)

    Porchelvi, E. Elamurugu; Muthu, S.


    The thiosemicarbazone compound, Salicylaldehyde p-methylphenylthiosemicarbazone (abbreviated as SMPTSC) was synthesized and characterized by FTIR, FT-Raman and UV. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31++G(d,p) basis set. The molecular geometry and vibrational frequencies were calculated and compared with the experimental data. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using density functional theory (DFT/B3LYP) with 6-311++G(d,p) basis set. The stability and charge delocalization of the molecule was studied by natural bond orbital (NBO) analysis. Thearomaticities of the phenyl rings were studied using the standard harmonic oscillator model of aromaticity (HOMA) index. Mulliken population analysis on atomic charges is also calculated. The molecule orbital contributions are studied by density of energy states (DOSs).

  13. NASA Orbital Debris Large-Object Baseline Population in ORDEM 3.0 (United States)

    Krisco, Paula H.; Vavrin, A. B.; Anz-Meador, P. D.


    The NASA Orbital Debris Program Office (ODPO) has created and validated high fidelity populations of the debris environment for the latest Orbital Debris Engineering Model (ORDEM 3.0). Though the model includes fluxes of objects 10 um and larger, this paper considers particle fluxes for 1 cm and larger debris objects from low Earth orbit (LEO) through Geosynchronous Transfer Orbit (GTO). These are validated by several reliable radar observations through the Space Surveillance Network (SSN), Haystack, and HAX radars. ORDEM 3.0 populations were designed for the purpose of assisting, debris researchers and sensor developers in planning and testing. This environment includes a background derived from the LEO-to-GEO ENvironment Debris evolutionary model (LEGEND) with a Bayesian rescaling as well as specific events such as the FY-1C anti-satellite test, the Iridium 33/Cosmos 2251 accidental collision, and the Soviet/Russian Radar Ocean Reconnaissance Satellite (RORSAT) sodium-potassium droplet releases. The environment described in this paper is the most realistic orbital debris population larger than 1 cm, to date. We describe derivations of the background population and added specific populations. We present sample validation charts of our 1 cm and larger LEO population against Space Surveillance Network (SSN), Haystack, and HAX radar measurements.

  14. Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory (United States)

    Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.


    The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

  15. Chemical bond activation observed with an x-ray laser

    International Nuclear Information System (INIS)

    Beye, Martin; Öberg, Henrik; Xin, Hongliang


    The concept of bonding and anti-bonding orbitals is fundamental in chemistry. The population of those orbitals and the energetic difference between the two reflect the strength of the bonding interaction. Weakening the bond is expected to reduce this energetic splitting, but the transient character of bond-activation has so far prohibited direct experimental access. Lastly, we apply time-resolved soft X-ray spectroscopy at a free-electron laser to directly observe the decreased bonding–anti-bonding splitting following bond-activation using an ultra short optical laser pulse.

  16. Simulation of Micron-Sized Debris Populations in Low Earth Orbit (United States)

    Xu, Y.-L.; Matney, M.; Liou, J.-C.; Hyde, J. L.; Prior, T. G.


    The update of ORDEM2000, the NASA Orbital Debris Engineering Model, to its new version . ORDEM2010, is nearly complete. As a part of the ORDEM upgrade, this paper addresses the simulation of micro-debris (greater than 10 micron and smaller than 1 mm in size) populations in low Earth orbit. The principal data used in the modeling of the micron-sized debris populations are in-situ hypervelocity impact records, accumulated in post-flight damage surveys on the space-exposed surfaces of returned spacecrafts. The development of the micro-debris model populations follows the general approach to deriving other ORDEM2010-required input populations for various components and types of debris. This paper describes the key elements and major steps in the statistical inference of the ORDEM2010 micro-debris populations. A crucial step is the construction of a degradation/ejecta source model to provide prior information on the micron-sized objects (such as orbital and object-size distributions). Another critical step is to link model populations with data, which is rather involved. It demands detailed information on area-time/directionality for all the space-exposed elements of a shuttle orbiter and damage laws, which relate impact damage with the physical properties of a projectile and impact conditions such as impact angle and velocity. Also needed are model-predicted debris fluxes as a function of object size and impact velocity from all possible directions. In spite of the very limited quantity of the available shuttle impact data, the population-derivation process is satisfactorily stable. Final modeling results obtained from shuttle window and radiator impact data are reasonably convergent and consistent, especially for the debris populations with object-size thresholds at 10 and 100 micron.

  17. Investigation of Orbital Debris: Mitigation, Removal, and Modeling the Debris Population (United States)

    Slotten, Joel

    The population of objects in orbit around Earth has grown since the late 1950s. Today there are over 21,000 objects over 10 cm in length in orbit, and an estimated 500,000 more between 1 and 10 cm. Only a small fraction of these objects are operational satellites. The rest are debris: old derelict spacecraft or rocket bodies, fragments created as the result of explosions or collisions, discarded objects, slag from solid rockets, or even flaked off paint. Traveling at up to 7 km/s, a collision with even a 1 cm piece of debris could severely damage or destroy a satellite. This dissertation examines three aspects of orbital debris. First, the concept of a self-consuming satellite is explored. This nanosatellite would use its own external structure as propellant to execute a deorbit maneuver at the end of its operational life, thus allowing it to meet current debris mitigation standards. Results from lab experiments examining potential materials for this concept have shown favorable results. Second, Particle in Cell techniques are modified and used to model the plasma plume from a micro-cathode arc thruster. This model is then applied to the concept of an ion beam shepherd satellite. This satellite would use its plasma plume to deorbit another derelict satellite. Results from these simulations indicate the micro-cathode arc thruster could potentially deorbit a derelict CubeSat in a matter of a few weeks. Finally, the orbital debris population at geosynchronous orbit is examined, focusing on variations in the density of the population as a function of longitude. New insights are revealed demonstrating that the variation in population density is slightly less than previously reported.

  18. Metal-metal bonds involving the f elements. 4. Molecular orbital studies of metal-metal and metal-ligand interactions in dinuclear uranium(V) systems

    International Nuclear Information System (INIS)

    Cayton, R.H.; Novo-Gradac, K.J.; Bursten, B.E.


    The electronic structures of a series of dinuclear uranium(V) complexes have been investigated using Xα-SW molecular orbital calculations including quasirelativistic corrections. Complexes of the formula U 2 H 10 and U 2 (OH) 10 were used to model the metal-ligand σ and π interactions, respectively, in the known species U 2 (O-i-Pr) 10 . Two basic geometries were investigated: a vertex-sharing bioctahedron with only terminal ligands (D 4h symmetry) and an edge-sharing bioctahedron containing two bridging ligands (D 2h symmetry). The latter geometry, which is that of U 2 (O-i-Pr) 10 , was also examined at U-U bonding and nonbonding distances. The calculations indicate that the U-U interactions are significantly perturbed when H is replaced by OH, owing to strong donation from the OH pπ orbitals into selected U 5f orbitals. The result is a lack of any appreciable U-U interaction for U 2 (OH) 10 in either the D 4h or D 2h geometry. In addition, the overall OH π donation to the U 5f levels is enhanced in the D 2h geometry. The electronic structure of a hypothetical U(V) dimer, Cp 2 U 2 O 4 , was also examined in both bridged and unsupported geometries. The unbridged geometry, like that for U 2 (OH) 10 , suffered from a destabilization of the U-U σ orbital due to ligand π donation and revealed no net U-U bonding. However, the geometry exhibiting two bridging oxo ligands maintains the U-U σ-bonding MO as its lowest energy U 5f orbital. 21 refs., 8 figs., 8 tabs

  19. Generalized Population Analysis of Three-Center Two-Electron Bonding

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D. L.


    Roč. 97, č. 6 (2004), s. 1002-1011 ISSN 0020-7608 R&D Projects: GA AV ČR IAA4072006; GA MŠk OC D9.20 Institutional research plan: CEZ:AV0Z4072921 Keywords : multicenter bonding * generalized population analysis * post-Hartree Fock wave functions Subject RIV: CF - Physical ; The oretical Chemistry Impact factor: 1.392, year: 2004

  20. The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: Implications for the enzyme mechanism‡ (United States)

    Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La


    The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy and magnetic susceptibilities argues for a low-spin, (dxy)2(dyz,dxz)3, ground state in both azide and cyanide complexes. The switch from singly-occupied dyz for the cyanide to dxz for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide π-plane in the latter complex, which is ∼90° in-plane rotated from that of the imidazole π-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicate that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 → Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed. PMID:19243105

  1. The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: implications for the enzyme mechanism. (United States)

    Ogura, Hiroshi; Evans, John P; Peng, Dungeng; Satterlee, James D; Ortiz de Montellano, Paul R; La Mar, Gerd N


    The active site electronic structure of the azide complex of substrate-bound human heme oxygenase 1 (hHO) has been investigated by (1)H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. Two-dimensional (1)H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts that places the lone iron pi-spin in the d(xz) orbital, rather than the d(yz) orbital found in the cyanide complex. Comparison of iron spin relaxivity, magnetic anisotropy, and magnetic susceptibilities argues for a low-spin, (d(xy))(2)(d(yz),d(xz))(3), ground state in both azide and cyanide complexes. The switch from singly occupied d(yz) for the cyanide to d(xz) for the azide complex of hHO is shown to be consistent with the orbital hole determined by the azide pi-plane in the latter complex, which is approximately 90 degrees in-plane rotated from that of the imidazole pi-plane. The induction of the altered orbital ground state in the azide relative to the cyanide hHO complex, as well as the mean low-field bias of methyl hyperfine shifts and their paramagnetic relaxivity relative to those in globins, indicates that azide exerts a stronger ligand field in hHO than in the globins, or that the distal H-bonding to azide is weaker in hHO than in globins. The Asp140 --> Ala hHO mutant that abolishes activity retains the unusual WT azide complex spin/orbital ground state. The relevance of our findings for other HO complexes and the HO mechanism is discussed.

  2. Natural bond orbital analysis of molecular interactions: Theoretical study of W(CO)5 complexes with E(PH3)2 and NHEMe ligands (E=C, Si, Ge, Sn, Pb)

    International Nuclear Information System (INIS)

    Nguyen Thi Ai Nhung; Huynh Thi Phuong Loan; Duong Tuan Quang; Pham Van Tat


    The complexes with ligands carbodiphosphorane-analogues (called tetrylones) [(CO) 5 W-{E(PH 3 ) 2 }] (W5-EP 2 ) and N-heterocyclic carbene-analogues (called tetrylenes) [(CO) 5 W-{NHE Me }] (W5-NHE Me ) when E=C-Pb have been studied using natural bond orbital (NBO) method. The NBO analysis provides a consistent picture of the chemical bonding is two entire families of transition metal complexes of tetrylone and tetrylene ligands in term of donor-acceptor interactions, showing the correlation of these interactions with Wiberg bond indies (WBI), natural partial charges, and the energetically highest lying occupied molecular orbitals for σ and π orbitals of free ligands E(PH 3 ) 2 and NHE Me . Analysis of the bonding situation reveals that in E(PH 3 ) 2 and NHE Me ligands, the energy level of the π orbital rises, whereas that of the σ orbital decreases as atom E becomes heavier. The complexes with head-on-bonded ligands have (CO) 5 W←E donation which comes from the σ-lone-pair orbital of E(PH 3 ) 2 and NHE Me where E=C for tetrylones and E=C, Si, Ge for tetrylenes, whereas the (CO) 5 W←E donation in the side-on bonded complexes when E becomes heavier arises from the π-lone-pair orbital of E(PH 3 ) 2 and NHE Me ligands which is the HOMO of the free ligands. This makes the heavier adducts of tetrylones and tetrylenes become stronger donors than the lighter systems. The NBO analysis suggests that the E(PH 3 ) 2 ligands are strong σ-donors and strong π-acceptors while the NHE Me ligands are strong σ-donors and weak π-acceptors. This is possible for tetrylones that have two lone-pair orbitals available for donation, whereas the tetrylenes have only one lone-pair orbital available for donation. (author)

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

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


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

  4. Photoisomerization around a fulvene double bond: coherent population transfer to the electronic ground state? (United States)

    Ioffe, Ilya; Dobryakov, Alexander L; Granovsky, Alexander A; Ernsting, Nikolaus P; Lustres, J Luis Pérez


    Photoisomerization around a central fulvene-type double bond is known to proceed through a conical intersection at the perpendicular geometry. The process is studied with an indenylidene-dihydropyridine model compound, allowing the use of visible excitation pulses. Transient absorption shows that 1) stimulated emission shifts to the red and loses oscillator strength on a 50 fs timescale, and 2) bleach recovery is highly nonexponential and not affected by solvent viscosity or methyl substitution at the dihydropyridine ring. Quantum-chemical calculations are used to explain point 1 as a result of initial elongation of the central C=C bond with mixing of S(2) and S(1) states. From point 2 it is concluded that internal conversion of S(1)→S(0) does not require torsional motion to the fully perpendicular state. The S(1) population appears to encounter a sink on the torsional coordinate before the conical intersection is reached. Rate equations cannot model the observed ground-state recovery adequately. Instead the dynamics are best described with a strongly damped oscillatory contribution, which could indicate coherent S(1)-S(0) population transfer. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Orbital interactions and charge redistribution in weak hydrogen bonds: The Watson-Crick AT mimic adenine-2,4-difluorotoluene

    NARCIS (Netherlands)

    Fonseca Guerra, C.; Bickelhaupt, F.M.


    An overview is given of results that reestablish hydrogen bonding as an essential factor in DNA replication involving natural bases as well as less polar mimics and they also confirm the importance of steric factors, in line with Kool's experimental work. In addition they show that knowledge of the

  6. Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?

    Czech Academy of Sciences Publication Activity Database

    Cooper, D.L.; Ponec, Robert; Kohout, M.


    Roč. 113, 13-14 (2015), s. 1682-1689 ISSN 0026-8976 Institutional support: RVO:67985858 Keywords : domain averaged fermi holes * shared electron-distribution indices * Cioslowski covalent bond orders Subject RIV: CC - Organic Chemistry Impact factor: 1.837, year: 2015

  7. Application of Time-Dependent Density Functional and Natural Bond Orbital Theories to the UV-vis Absorption Spectra of Some Phenolic Compounds. (United States)

    Marković, Svetlana; Tošović, Jelena


    The UV-vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, and flavonoids were systematically examined. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP, B3LYP-D2, B3P86, and M06-2X functionals was used to simulate the UV-vis spectra of the investigated compounds. It was shown that all methods exhibit very good (B3LYP slightly better) performance in reproducing the examined UV-vis spectra. However, the shapes of the Kohn-Sham molecular orbitals (MOs) involved in electronic transitions were misleading in constructing the MO correlation diagrams. To provide better understanding of redistribution of electron density upon excitation, the natural bond orbital (NBO) analysis was applied. Bearing in mind the spatial and energetic separations, as well as the character of the π bonding, lone pair, and π* antibonding natural localized molecular orbitals (NLMOs), the "NLMO clusters" were constructed. NLMO cluster should be understood as a part of a molecule characterized with distinguished electron density. It was shown that all absorption bands including all electronic transitions need to be inspected to fully understand the UV-vis spectrum of a certain compound, and, thus, to learn more about its UV-vis light absorption. Our investigation showed that the TDDFT and NBO theories are complementary, as the results from the two approaches can be combined to interpret the UV-vis spectra. Agreement between the predictions of the TDDFT approach and those based on the NLMO clusters is excellent in the case of major electronic transitions and long wavelengths. It should be emphasized that the approach for investigation of UV-vis light absorption based on the NLMO clusters is applied for the first time.

  8. Orbital localization criterion as a complementary tool in the bonding analysis by means of electron localization function: study of the Si(n)(BH)(5-n)(2-) (n = 0-5) clusters. (United States)

    Oña, Ofelia B; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Torres-Vega, Juan J; Tiznado, William


    A recently proposed molecular orbital localization procedure, based on the electron localization function (ELF) technique, has been used to describe chemical bonding in the cluster series Sin(BH)(5-n)(2-) (n = 0-5). The method combines the chemically intuitive information obtained from the traditional ELF analysis with the flexibility and generality of canonical molecular orbital theory. This procedure attempts to localize the molecular orbitals in regions that have the highest probability for finding a pair of electrons, providing a chemical bonding description according to the classical Lewis theory. The results confirm that conservation of the structures upon isoelectronic replacement of a B-H group by a Si atom, allowing evolution from B5H5(2-) to Si5(2-), is in total agreement with the preservation of the chemical bonding pattern.


    Directory of Open Access Journals (Sweden)

    Koyela Mondal


    Full Text Available NTRODUCTION : Paranasal and extra - ocular orbital malignant tumors are comparatively rare in pediatric patients and difficult to diagnose early. Malignant lesions in this region tend to be locally aggressive, often presenting at an advanced stage. Non osseous, extra ocular orbital tumors represent a different histologic spectrum in children than in adults. AIMS: To study the spectrum of malignant lesions of paranasal sinuses and orbital area in patients under 18 years of age. MATERIALS AND METHODS: A retrospective and prospective study was done from July 2004 to June 2014. Malignant paranasal and orbital neoplasms were recorded including clinico - radiological and cytological data. Review of histopathological slides along with immunohistochemistry (IHC of selected cases were done. RESULTS: Total 69 cases were recorded over the ten year period as per our inclusion criteria. Out of these, 46 (67% patients presented with malignant paranasal neoplasm and 23 (33% with orbital mass. Most cases were found in the age group of 7 - 12 years, where females were preponderant. Rhabdomyosarcoma (RMS was the commonest tumor arising in paranasal as well as in orbital area (33%. IHC aided the confirmation of our diagnoses. CONCLUSION: Paranasal malignancy in the pediatric population often presents with non - specific symptoms, and high index of suspicion along with better diagnostic tools like computed tomography (CT scan is necessary for a timely diagnosis . IHC should be done in all malignant neoplasms of pediatric population to arrive at a proper diagnosis, to facilitate proper management to these patients

  10. No large population of unbound or wide-orbit Jupiter-mass planets. (United States)

    Mróz, Przemek; Udalski, Andrzej; Skowron, Jan; Poleski, Radosław; Kozłowski, Szymon; Szymański, Michał K; Soszyński, Igor; Wyrzykowski, Łukasz; Pietrukowicz, Paweł; Ulaczyk, Krzysztof; Skowron, Dorota; Pawlak, Michał


    Planet formation theories predict that some planets may be ejected from their parent systems as result of dynamical interactions and other processes. Unbound planets can also be formed through gravitational collapse, in a way similar to that in which stars form. A handful of free-floating planetary-mass objects have been discovered by infrared surveys of young stellar clusters and star-forming regions as well as wide-field surveys, but these studies are incomplete for objects below five Jupiter masses. Gravitational microlensing is the only method capable of exploring the entire population of free-floating planets down to Mars-mass objects, because the microlensing signal does not depend on the brightness of the lensing object. A characteristic timescale of microlensing events depends on the mass of the lens: the less massive the lens, the shorter the microlensing event. A previous analysis of 474 microlensing events found an excess of ten very short events (1-2 days)-more than known stellar populations would suggest-indicating the existence of a large population of unbound or wide-orbit Jupiter-mass planets (reported to be almost twice as common as main-sequence stars). These results, however, do not match predictions of planet-formation theories and surveys of young clusters. Here we analyse a sample of microlensing events six times larger than that of ref. 11 discovered during the years 2010-15. Although our survey has very high sensitivity (detection efficiency) to short-timescale (1-2 days) microlensing events, we found no excess of events with timescales in this range, with a 95 per cent upper limit on the frequency of Jupiter-mass free-floating or wide-orbit planets of 0.25 planets per main-sequence star. We detected a few possible ultrashort-timescale events (with timescales of less than half a day), which may indicate the existence of Earth-mass and super-Earth-mass free-floating planets, as predicted by planet-formation theories.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

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

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


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

  13. The impact of sexually abstaining groups on persistence of sexually transmitted infections in populations with ephemeral pair bonds

    Czech Academy of Sciences Publication Activity Database

    Maxin, D.; Berec, Luděk; Covello, M.; Jessee, J.; Zimmer, M.


    Roč. 292, - (2012), s. 1-10 ISSN 0022-5193 Grant - others:NSF Grant(US) DMS-0851721 Institutional research plan: CEZ:AV0Z50070508 Keywords : ephemeral pair bond * population dynamics * promiscuous mating system Subject RIV: EH - Ecology, Behaviour Impact factor: 2.351, year: 2012

  14. Effects of Orbital Lifetime Reduction on the Long-Term Earth Satellite Population as Modeled by EVOLVE 4.0 (United States)

    Krisko, Paula H.; Opiela, John N.; Liou, Jer-Chyi; Anz-Meador, Phillip D.; Theall, Jeffrey R.


    The latest update of the NASA orbital debris environment model, EVOLVE 4.0, has been used to study the effect of various proposed debris mitigation measures, including the NASA 25-year guideline. EVOLVE 4.0, which includes updates of the NASA breakup, solar activity, and the orbit propagator models, a GEO analysis option, and non-fragmentation debris source models, allows for the statistical modeling and predicted growth of the particle population >1 mm in characteristic length in LEO and GEO orbits. The initial implementation of this &odel has been to study the sensitivity of the overall LEO debris environment to mitigation measures designed to limit the lifetime of intact objects in LEO orbits. The mitigation measures test matrix for this study included several commonly accepted testing schemes, i.e., the variance of the maximum LEO lifetime from 10 to 50 years, the date of the initial implementation of this policy, the shut off of all explosions at some specified date, and the inclusion of disposal orbits. All are timely studies in that all scenarios have been suggested by researchers and satellite operators as options for the removal of debris from LEO orbits.

  15. Extreme population inversion in the fragments formed by UV photoinduced S-H bond fission in 2-thiophenethiol. (United States)

    Ingle, Rebecca A; Karsili, Tolga N V; Dennis, Gregg J; Staniforth, Michael; Stavros, Vasilios G; Ashfold, Michael N R


    H atom loss following near ultraviolet photoexcitation of gas phase 2-thiophenethiol molecules has been studied experimentally, by photofragment translational spectroscopy (PTS) methods, and computationally, by ab initio electronic structure calculations. The long wavelength (277.5 ≥ λ(phot) ≥ 240 nm) PTS data are consistent with S-H bond fission after population of the first (1)πσ* state. The partner thiophenethiyl (R) radicals are formed predominantly in their first excited Ã(2)A' state, but assignment of a weak signal attributable to H + R(X˜(2)A'') products allows determination of the S-H bond strength, D0 = 27,800 ± 100 cm(-1) and the Ã-X˜ state splitting in the thiophenethiyl radical (ΔE = 3580 ± 100 cm(-1)). The deduced population inversion between the à and X˜ states of the radical reflects the non-planar ground state geometry (wherein the S-H bond is directed near orthogonal to the ring plane) which, post-photoexcitation, is unable to planarise sufficiently prior to bond fission. This dictates that the dissociating molecules follow the adiabatic fragmentation pathway to electronically excited radical products. π* ← π absorption dominates at shorter excitation wavelengths. Coupling to the same (1)πσ* potential energy surface (PES) remains the dominant dissociation route, but a minor yield of H atoms attributable to a rival fragmentation pathway is identified. These products are deduced to arise via unimolecular decay following internal conversion to the ground (S0) state PES via a conical intersection accessed by intra-ring C-S bond extension. The measured translational energy disposal shows a more striking change once λ(phot) ≤ 220 nm. Once again, however, the dominant decay pathway is deduced to be S-H bond fission following coupling to the (1)πσ* PES but, in this case, many of the evolving molecules are deduced to have sufficiently near-planar geometries to allow passage through the conical intersection at extended S-H bond

  16. Parental Bonding

    Directory of Open Access Journals (Sweden)

    T. Paul de Cock


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

  17. Age and sex-specific mortality of wild and captive populations of a monogamous pair-bonded primate (Aotus azarae)

    DEFF Research Database (Denmark)

    Larson, Sam; Colchero, Fernando; Jones, Owen


    In polygynous primates, a greater reproductive variance in males has been linked to their reduced life expectancy relative to females. The mortality patterns of monogamous pair-bonded primates, however, are less clear. We analyzed the sex differences in mortality within wild (NMales = 70, NFemales...... = 73) and captive (NMales = 25, NFemales = 29) populations of Azara's owl monkeys (Aotus azarae), a socially and genetically monogamous primate exhibiting bi-parental care. We used Bayesian Survival Trajectory Analysis (BaSTA) to test age-dependent models of mortality. The wild and captive populations...

  18. Let's stay together? Intrinsic and extrinsic factors involved in pair bond dissolution in a recolonizing wolf population. (United States)

    Milleret, Cyril; Wabakken, Petter; Liberg, Olof; Åkesson, Mikael; Flagstad, Øystein; Andreassen, Harry Peter; Sand, Håkan


    For socially monogamous species, breeder bond dissolution has important consequences for population dynamics, but the extent to which extrinsic or intrinsic population factors causes pair dissolution remain poorly understood, especially among carnivores. Using an extensive life-history data set, a survival analysis and competing risks framework, we examined the fate of 153 different wolf (Canis lupus) pairs in the recolonizing Scandinavian wolf population, during 14 winters of snow tracking and DNA monitoring. Wolf pair dissolution was generally linked to a mortality event and was strongly affected by extrinsic (i.e. anthropogenic) causes. No divorce was observed, and among the pair dissolution where causes have been identified, death of one or both wolves was always involved. Median time from pair formation to pair dissolution was three consecutive winters (i.e. approximately 2 years). Pair dissolution was mostly human-related, primarily caused by legal control actions (36·7%), verified poaching (9·2%) and traffic-related causes (2·1%). Intrinsic factors, such as disease and age, accounted for only 7·7% of pair dissolutions. The remaining 44·3% of dissolution events were from unknown causes, but we argue that a large portion could be explained by an additional source of human-caused mortality, cryptic poaching. Extrinsic population factors, such as variables describing the geographical location of the pair, had a stronger effect on risk of pair dissolution compared to anthropogenic landscape characteristics. Population intrinsic factors, such as the inbreeding coefficient of the male pair member, had a negative effect on pair bond duration. The mechanism behind this result remains unknown, but might be explained by lower survival of inbred males or more complex inbreeding effects mediated by behaviour. Our study provides quantitative estimates of breeder bond duration in a social carnivore and highlights the effect of extrinsic (i.e. anthropogenic) and

  19. Parental bonding and suicidality in pregnant teenagers: a population-based study in southern Brazil. (United States)

    Coelho, Fábio Monteiro da Cunha; Pinheiro, Ricardo Tavares; Silva, Ricardo Azevedo; de Ávila Quevedo, Luciana; de Mattos Souza, Luciano Dias; de Matos, Mariana Bonati; Castelli, Rochele Dias; Pinheiro, Karen Amaral Tavares


    To assess the associations of the perceived quality of parental bonding with suicidality in a sample of pregnant adolescents. A cross-sectional study with a sample size of 828 pregnant teenagers receiving prenatal medical assistance in the national public health system in the urban area of Pelotas, southern Brazil. Suicidality and psychiatric disorders were assessed using the Mini International Neuropsychiatric Interview (MINI), and the Parental Bonding Instrument (PBI) was employed to measure the perceived quality of parental bonding. A self-report questionnaire was used to collect sociodemographic, obstetric and other psychosocial data. Forty-three (4.94 %) teenagers from a consecutive sample of 871 refused to participate, resulting in 828 participants. Prevalence of suicidality was 13.3 %, lifetime suicide attempts were 7.4 % with 1.3 % reporting attempting suicide within the last month. Significant associations of suicidality with the 18-19-year-old subgroup, low education, prior abortion, physical abuse within the last 12 months were present, and most psychiatric disorders were associated with a higher suicidality prevalence. Additionally, after adjustment in the multivariate analysis, the style of parental bonding was independently associated with suicidality in the pregnant adolescent, with a PR of 2.53 (95 % CI 1.14-5.59) for the maternal 'affectionless control' and a PR of 2.91 (95 % CI 1.10-7.70) for the paternal 'neglectful parenting.' We found that maternal 'affectionless control' and paternal 'neglectful parenting' were independent predictors of suicidality in this sample of pregnant teenagers.

  20. Electrochemical, spectroscopic, and DFT study of C60(CF3)n frontier orbitals (n = 2-18): the link between double bonds in pentagons and reduction potentials. (United States)

    Popov, Alexey A; Kareev, Ivan E; Shustova, Natalia B; Stukalin, Evgeny B; Lebedkin, Sergey F; Seppelt, Konrad; Strauss, Steven H; Boltalina, Olga V; Dunsch, Lothar


    The frontier orbitals of 22 isolated and characterized C(60)(CF(3))(n) derivatives, including seven reported here for the first time, have been investigated by electronic spectroscopy (n = 2 [1], 4 [1], 6 [2], 8 [5], 10 [6], 12 [3]; the number of isomers for each composition is shown in square brackets) fluorescence spectroscopy (n = 10 [4]), cyclic voltammetry under air-free conditions (all compounds with n mV s(-1) up to 5.0 V s(-1), respectively. The 18 experimental 0/- E(1/2) values (vs C(60)(0/-)) are a linear function of the DFT-predicted LUMO energies (average E1/2 deviation from the least-squares line is 0.02 V). This linear relationship was used to predict the 0/- E(1/2) values for the n = 16 and 18 derivatives, and none of the predicted values is more positive than the 0/- E(1/2) value for one of the isomers of C(60)(CF(3))(10). In general, reduction potentials for the 0/- couple are shifted anodically relative to the C(60)(0/-) couple. However, the 0/- E(1/2) values for a given composition are strongly dependent on the addition pattern of the CF3 groups. In addition, LUMO energies for isomers of C(60)(X)(n) (n = 2, 4, 6, 8, 10, and 12) that are structurally related to many of the CF(3) derivatives were calculated and compared for X = CH(3), H, Ph, NH(2), CH(2)F, CHF(2), F, NO(2), and CN. The experimental and computational results for the C(60)(CF(3))(n) compounds and the computational results for more than 50 additional C(60)(X)(n) compounds provide new insights about the frontier orbitals of C(60)(X)(n) derivatives. For a given substituent, X, the addition pattern is as important, if not more important in many cases, than the number of substituents, n, in determining E(1/2) values. Those addition patterns with double bonds in pentagons having two C(sp(2)) nearest neighbors result in the strongest electron acceptors.

  1. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study. (United States)

    Ibrahim, Mahmoud A A


    The performance of semiempirical molecular-orbital methods--MNDO, MNDO-d, AM1, RM1, PM3 and PM6--in describing halogen bonding was evaluated, and the results were compared with molecular mechanical (MM) and quantum mechanical (QM) data. Three types of performance were assessed: (1) geometrical optimizations and binding energy calculations for 27 halogen-containing molecules complexed with various Lewis bases (Two of the tested methods, AM1 and RM1, gave results that agree with the QM data.); (2) charge distribution calculations for halobenzene molecules, determined by calculating the solvation free energies of the molecules relative to benzene in explicit and implicit generalized Born (GB) solvents (None of the methods gave results that agree with the experimental data.); and (3) appropriateness of the semiempirical methods in the hybrid quantum-mechanical/molecular-mechanical (QM/MM) scheme, investigated by studying the molecular inhibition of CK2 protein by eight halobenzimidazole and -benzotriazole derivatives using hybrid QM/MM molecular-dynamics (MD) simulations with the inhibitor described at the QM level by the AM1 method and the rest of the system described at the MM level. The pure MM approach with inclusion of an extra point of positive charge on the halogen atom approach gave better results than the hybrid QM/MM approach involving the AM1 method. Also, in comparison with the pure MM-GBSA (generalized Born surface area) binding energies and experimental data, the calculated QM/MM-GBSA binding energies of the inhibitors were improved by replacing the G(GB,QM/MM) solvation term with the corresponding G(GB,MM) term.

  2. Paternal and maternal bonding styles in childhood are associated with the prevalence of chronic pain in a general adult population: the Hisayama Study. (United States)

    Anno, Kozo; Shibata, Mao; Ninomiya, Toshiharu; Iwaki, Rie; Kawata, Hiroshi; Sawamoto, Ryoko; Kubo, Chiharu; Kiyohara, Yutaka; Sudo, Nobuyuki; Hosoi, Masako


    Previous research has suggested that extraordinary adverse experiences during childhood, such as abuse, are possible risk factors for the development of chronic pain. However, the relationship between the perceived parental bonding style during childhood and chronic pain has been much less studied. In this cross-sectional study, 760 community-dwelling Japanese adults were asked if they had pain that had been present for six months or more. They completed the Parental Bonding Instrument (PBI), a self-administrated questionnaire designed to assess perceived parental bonding, and the Patient Health Questionnaire-9 to assess current depressive symptoms. The PBI consists of care and overprotection subscales that are analyzed by assigning the parental bonding style to one of four quadrants: Optimal bonding (high care/low overprotection), neglectful parenting (low care/low overprotection), affectionate constraint (high care/high overprotection), and affectionless control (low care/high overprotection). Logistic regression analysis was done to estimate the contribution of the parental bonding style to the risk of chronic pain, controlling for demographic variables. Compared to the optimal bonding group, the odds ratios (ORs) for having chronic pain were significantly higher in the affectionless control group for paternal bonding (OR: 2.21, 95% CI: 1.50-3.27) and for maternal bonding (OR: 1.60, 95% CI: 1.09-2.36). After adjusting for depression, significance remained only for paternal bonding. The results demonstrate that the parental bonding style during childhood is associated with the prevalence of chronic pain in adults in the general population and that the association is more robust for paternal bonding than for maternal bonding.

  3. Lunar Impact Basins: Stratigraphy, Sequence and Ages from Superposed Impact Crater Populations Measured from Lunar Orbiter Laser Altimeter (LOLA) Data (United States)

    Fassett, C. I.; Head, J. W.; Kadish, S. J.; Mazarico, E.; Neumann, G. A.; Smith, D. E.; Zuber, M. T.


    Impact basin formation is a fundamental process in the evolution of the Moon and records the history of impactors in the early solar system. In order to assess the stratigraphy, sequence, and ages of impact basins and the impactor population as a function of time, we have used topography from the Lunar Orbiter Laser Altimeter (LOLA) on the Lunar Reconnaissance Orbiter (LRO) to measure the superposed impact crater size-frequency distributions for 30 lunar basins (D = 300 km). These data generally support the widely used Wilhelms sequence of lunar basins, although we find significantly higher densities of superposed craters on many lunar basins than derived by Wilhelms (50% higher densities). Our data also provide new insight into the timing of the transition between distinct crater populations characteristic of ancient and young lunar terrains. The transition from a lunar impact flux dominated by Population 1 to Population 2 occurred before the mid-Nectarian. This is before the end of the period of rapid cratering, and potentially before the end of the hypothesized Late Heavy Bombardment. LOLA-derived crater densities also suggest that many Pre-Nectarian basins, such as South Pole-Aitken, have been cratered to saturation equilibrium. Finally, both crater counts and stratigraphic observations based on LOLA data are applicable to specific basin stratigraphic problems of interest; for example, using these data, we suggest that Serenitatis is older than Nectaris, and Humboldtianum is younger than Crisium. Sample return missions to specific basins can anchor these measurements to a Pre-Imbrian absolute chronology.

  4. The orbital ground state of the azide-substrate complex of human heme oxygenase is an indicator of distal H-bonding: Implications for the enzyme mechanism‡


    Ogura, Hiroshi; Evans, John P.; Peng, Dungeng; Satterlee, James D.; de Montellano, Paul R. Ortiz; Mar, Gerd N. La


    The active site electronic structure of the azide complex of substrate-bound human heme oxygenase-1, (hHO) has been investigated by 1H NMR spectroscopy to shed light on the orbital/spin ground state as an indicator of the unique distal pocket environment of the enzyme. 2D 1H NMR assignments of the substrate and substrate-contact residue signals reveal a pattern of substrate methyl contact shifts, that places the lone iron π-spin in the dxz orbital, rather than the dyz orbital found in the cya...

  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. (United States)

    Amin, Elizabeth A; Truhlar, Donald G


    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. Orbital interactions and charge redistribution in weak hydrogen bonds: Watson-Crick GC mimic involving C-H proton donor and F proton acceptor groups

    NARCIS (Netherlands)

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


    The discovery by Kool and coworkers that 2,4-difluorotoluene (F) mimics thymine (T) in DNA replication has led to controversy regarding the question of whether this mimic has the capability of forming hydrogen bonds with adenine (A). Recently, we have provided evidence for an important role of both

  7. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot


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

  8. New type of bonding formed from an overlap between pi aromatic and pi C=O molecular orbitals stabilizes the coexistence in one molecule of the ionic and neutral meso-ionic forms of imidazopyridine. (United States)

    Hoffmann, Marcin; Plutecka, Agnieszka; Rychlewska, Urszula; Kucybala, Zdzislaw; Paczkowski, Jerzy; Pyszka, Ilona


    New bis(imidazo)pyridine dye has been synthesized and tested as a potential photoinitaitor for free-radical polymerization induced with the visible emission of an argon ion laser. The X-ray analysis based on data collected at 170 and 130 K, as well as density functional theory (DFT) calculations, revealed the presence of two different forms of imidazopyridine rings within the same molecule. These two forms of the same moiety had not only different geometries but different electronic structures as well. One of the imidazopyridine rings was in the ionic form, while the other was in the meso-ionic form. DFT calculations provided an explanation for such an observed phenomena. The averaging of ionic and meso-ionic forms of imidazopyridine rings within the same molecule is hindered because of an attractive interaction between them. Analysis of electronic density revealed that, indeed, a new type of bonding is formed as the result of an overlap between pi aromatic and pi C=O molecular orbitals. This bonding, like the hydrogen bond, is primarily of electrostatic character, and its energy was estimated at 3.5 kcal/mol.

  9. Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3 and Ammonia (NH3 Donor-Acceptor Complex

    Directory of Open Access Journals (Sweden)

    Dulal C. Ghosh


    Full Text Available The formation of the F3B–NH3 supermolecule by chemical interaction of its fragment parts, BF3 and NH3, and the dynamics of internal rotation about the ‘B–N’ bond have been studied in terms of parameters provided by the molecular orbital and density functional theories. It is found that the pairs of frontier orbitals of the interacting fragments have matching symmetry and are involved in the charge transfer interaction. The donation process stems from the HOMO of the donor into the LUMO of the acceptor and simultaneously, back donation stems from the HOMO of acceptor into the LUMO of the donor. The density functional computation of chemical activation in the donor and acceptor fragments, associated with the physical process of structural reorganization just prior to the event of chemical reaction, indicates that BF3 becomes more acidic and NH3 becomes more basic, compared to their separate equilibrium states. Theoretically it is observed that the chemical reaction event of the formation of the supermolecule from its fragment parts is in accordance with the chemical potential equalization principle of the density functional theory and the electronegativity equalization principle of Sanderson. The energetics of the chemical reaction, the magnitude of the net charge transfer and the energy of the newly formed bond are quite consistent, both internally and with the principle of maximum hardness, PMH. The dynamics of the internal rotation of one part with respect to the other part of the supermolecule about the ‘B–N’ bond mimics the pattern of the conformational isomerism of the isostructural ethane molecule. It is also observed that the dynamics and evolution of molecular conformations as a function of dihedral angles is also in accordance with the principle of maximum hardness, PMH. Quite consistent with spectroscopic predictions, the height of the molecule

  10. Orbital debris: a technical assessment

    National Research Council Canada - National Science Library

    Committee on Space Debris, National Research Council

    ..., and other debris created as a byproduct of space operations. Orbital Debris examines the methods we can use to characterize orbital debris, estimates the magnitude of the debris population, and assesses the hazard that this population poses to spacecraft...

  11. Surface enhancement Raman scattering of tautomeric thiobarbituric acid. Natural bond orbitals and B3LYP/6-311+G (d, p) assignments of the Fourier Infrared and Fourier Raman Spectra. (United States)

    Soto, C A Téllez; Ramos, J M; Costa Junior, A C; Vieira, Laís S; Rangel, João L; Raniero, L; Fávero, Priscila P; Lemma, Tibebe; Ondar, Grisset F; Versiane, Otavio; Martin, A A


    Surface enhancement Raman scattering (SERS) of two tautomer of thiobarbituric acid was obtained using silver and gold nanoparticles. Large band enhancement in the region of the ν(C=S), ν(C=C), δ(CH2), and δ(CNH) vibrational modes was found. Natural bond analysis of the tautomer species revealed expressive values of charge transfer, principally from lone pair electron orbitals of the S, N, and O atoms. Complete vibrational assignment was done for the two tautomers using the B3LYP/6-311+G (d, p) procedure, band deconvolution analysis, and from a rigorous interpretation of the normal modes matrix. The calculated spectra agree well with the experimental ones. Copyright © 2013 Elsevier B.V. All rights reserved.

  12. Deadly Sunflower Orbits (United States)

    Hamilton, Douglas P.


    Solar radiation pressure is usually very effective at removing hazardous millimeter-sized debris from distant orbits around asteroidsand other small solar system bodies (Hamilton and Burns 1992). Theprimary loss mechanism, driven by the azimuthal component of radiationpressure, is eccentricity growth followed by a forced collision withthe central body. One large class of orbits, however, neatly sidestepsthis fate. Orbits oriented nearly perpendicular to the solar directioncan maintain their face-on geometry, oscillating slowly around a stableequilibrium orbit. These orbits, designated sunflower orbits, arerelated to terminator orbits studied by spacecraft mission designers(Broschart etal. 2014).Destabilization of sunflower orbits occurs only for particles smallenough that radiation pressure is some tens of percent the strength ofthe central body's direct gravity. This greatly enhanced stability,which follows from the inability of radiation incident normal to theorbit to efficiently drive eccentricities, presents a threat tospacecraft missions, as numerous dangerous projectiles are potentiallyretained in orbit. We have investigated sunflower orbits insupport of the New Horizons, Aida, and Lucy missions and find thatthese orbits are stable for hazardous particle sizes at asteroids,comets, and Kuiper belt objects of differing dimensions. Weinvestigate the sources and sinks for debris that might populate suchorbits, estimate timescales and equilibrium populations, and willreport on our findings.

  13. Orbit elements and kinematics of the halo stars and the old disk population: evidence for active phases in the evolution of the Galaxy

    International Nuclear Information System (INIS)

    Marsakov, V.A.; Suchkov, A.A.


    The distributions of orbits eccentricities and of angular momenta for the halo stars and for the old disk population are considered. The distributions have gaps separating the halo from the disk and diving the halo population into three groups. From the point of view of star formation during the collapse at the earliy stages of evolution the gaps evidence that threre were in the Galaxy long periods of suppression of star formation. The kinematics and the orbit elements of the halo stars and of the old disk population allow to conclude that there was no significant relaxation in the halo; the halo subsystems are not stationary, they perform radial oscillations with respect to the galactic centre; the velocity dispersion in the galactic rotation direction for the halo stars having the same age does not exceed 20-40 km/s; the dispersion of the velocity component along the galactic radius is symmetrically higher for the subsystems with a greater eccentrically and reaches 215 km/s for the stars with the greatest eccentricaities; the sing of the angular momentum in the protogalactic gas cloud probably changed at some distance form the galactic centre

  14. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure (United States)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.


    The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new moleculesbnd surface formed bonds after adsorption. We found that Ptsbnd Pt bonds interacting with the molecule and acrolein Cdbnd O and Cdbnd C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained Csbnd Pt and Osbnd Pt OP values suggest that the most stable adsorption modes are η3-cis and η4-trans, while the η1-trans is the less favored configuration. We also found that C pz orbital and Pt pz and d orbitals participate strongly in the adsorption process.

  15. Stratigraphy, Sequence, and Crater Populations of Lunar Impact Basins from Lunar Orbiter Laser Altimeter (LOLA) Data: Implications for the Late Heavy Bombardment (United States)

    Fassett, C. I.; Head, J. W.; Kadish, S. J.; Mazarico, E.; Neumann, G. A.; Smith, D. E.; Zuber, M. T.


    New measurements of the topography of the Moon from the Lunar Orbiter Laser Altimeter (LOLA)[1] provide an excellent base-map for analyzing the large crater population (D.20 km)of the lunar surface [2, 3]. We have recently used this data to calculate crater size-frequency distributions (CSFD) for 30 lunar impact basins, which have implications for their stratigraphy and sequence. These data provide an avenue for assessing the timing of the transitions between distinct crater populations characteristic of ancient and young lunar terrains, which has been linked to the late heavy bombardment (LHB). We also use LOLA data to re-examine relative stratigraphic relationships between key lunar basins.

  16. Hydrogen bonding in ionic liquids. (United States)

    Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P


    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

  17. Bond Issues. (United States)

    Pollack, Rachel H.


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

  18. Theoretical investigation of compounds with triple bonds

    International Nuclear Information System (INIS)

    Devarajan, Deepa


    In this thesis, compounds with potential triple-bonding character involving the heavier main-group elements, Group 4 transition metals, and the actinides uranium and thorium were studied by using molecular quantum mechanics. The triple bonds are described in terms of the individual orbital contributions (σ, π parallel , and π perpendicular to ), involving electron-sharing covalent or donor-acceptor interactions between the orbitals of two atoms or fragments. Energy decomposition, natural bond orbital, and atoms in molecules analyses were used for the bonding analysis of the triple bonds. The results of this thesis suggest that the triple-bonding character between the heavier elements of the periodic table is important and worth further study and exploration.

  19. Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

    DEFF Research Database (Denmark)

    March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina


    We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

  20. Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk


    Full Text Available In the paper, properties of orbit functions are reviewed and further developed. Orbit functions on the Euclidean space E_n are symmetrized exponential functions. The symmetrization is fulfilled by a Weyl group corresponding to a Coxeter-Dynkin diagram. Properties of such functions will be described. An orbit function is the contribution to an irreducible character of a compact semisimple Lie group G of rank n from one of its Weyl group orbits. It is shown that values of orbit functions are repeated on copies of the fundamental domain F of the affine Weyl group (determined by the initial Weyl group in the entire Euclidean space E_n. Orbit functions are solutions of the corresponding Laplace equation in E_n, satisfying the Neumann condition on the boundary of F. Orbit functions determine a symmetrized Fourier transform and a transform on a finite set of points.

  1. BOA valence bonding with f-character in highly coordinated actinides

    International Nuclear Information System (INIS)

    Carter, F.L.


    The addition of f character to bidirectional orbitals enhances their flexibility significantly. The resultant Cf and Gf orbitals are applied to some common high coordinations of the actinides. The valence bond approach implies d and f orbital radial splitting into bonding hybrids and either contracted localized or extended supra-valent d and f orbitals


    Directory of Open Access Journals (Sweden)

    Andrej Kansky


    Full Text Available Background. Orbit is involved in 40% of all facial fractures. There is considerable variety in severity, ranging from simple nondisplaced to complex comminuted fractures. Complex comminuted fractures (up to 20% are responsible for the majority of complications and unfavorable results. Orbital fractures are classified as internal orbital fractures, zygomatico-orbital fractures, naso-orbito-ethmoidal fractures and combined fractures. The ophtalmic sequelae of midfacial fractures are usually edema and ecchymosis of the soft tissues, subconjuctival hemorrhage, diplopia, iritis, retinal edema, ptosis, enophthalmos, ocular muscle paresis, mechanical restriction of ocular movement and nasolacrimal disturbances. More severe injuries such as optic nerve trauma and retinal detachments have also been reported. Within the wide range of orbital fractures small group of complex fractures causes most of the sequelae. Therefore identification of severe injuries and adequate treatment is of major importance. The introduction of craniofacial techniques made possible a wide exposure even of large orbital wall defects and their reconstruction by bone grafts. In spite of significant progress, repair of complex orbital wall defects remains a problem even for the experienced surgeons.Results. In 1999 121 facial injuries were treated at our department (Clinical Centre Ljubljana Dept. Of Maxillofacial and Oral Surgery. Orbit was involved in 65% of cases. Isolated inner orbital fractures presented 4% of all fractures. 17 (14% complex cases were treated, 5 of them being NOE, 5 orbital (frame and inner walls, 3 zygomatico-orbital, 2 FNO and 2 maxillo-orbital fractures.Conclusions. Final result of the surgical treatment depends on severity of maxillofacial trauma. Complex comminuted fractures are responsable for most of the unfavorable results and ocular function is often permanently damaged (up to 75% in these fractures.

  3. Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach. (United States)

    Turek, Jan; Braïda, Benoît; De Proft, Frank


    The bonding in heavier Group 14 zero-valent complexes of a general formula L 2 E (E=Si-Pb; L=phosphine, N-heterocyclic and acyclic carbene, cyclic tetrylene and carbon monoxide) is probed by combining valence bond (VB) theory and maximum probability domain (MPD) approaches. All studied complexes are initially evaluated on the basis of the structural parameters and the shape of frontier orbitals revealing a bent structural motif and the presence of two lone pairs at the central E atom. For the VB calculations three resonance structures are suggested, representing the "ylidone", "ylidene" and "bent allene" structures, respectively. The influence of both ligands and central atoms on the bonding situation is clearly expressed in different weights of the resonance structures for the particular complexes. In general, the bonding in the studied E 0 compounds, the tetrylones, is best described as a resonating combination of "ylidone" and "ylidene" structures with a minor contribution of the "bent allene" structure. Moreover, the VB calculations allow for a straightforward assessment of the π-backbonding (E→L) stabilization energy. The validity of the suggested resonance model is further confirmed by the complementary MPD calculations focusing on the E lone pair region as well as the E-L bonding region. Likewise, the MPD method reveals a strong influence of the σ-donating and π-accepting properties of the ligand. In particular, either one single domain or two symmetrical domains are found in the lone pair region of the central atom, supporting the predominance of either the "ylidene" or "ylidone" structures having one or two lone pairs at the central atom, respectively. Furthermore, the calculated average populations in the lone pair MPDs correlate very well with the natural bond orbital (NBO) populations, and can be related to the average number of electrons that is backdonated to the ligands. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

    International Nuclear Information System (INIS)

    Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.


    We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

  5. [Orbital inflammation]. (United States)

    Mouriaux, F; Coffin-Pichonnet, S; Robert, P-Y; Abad, S; Martin-Silva, N


    Orbital inflammation is a generic term encompassing inflammatory pathologies affecting all structures within the orbit : anterior (involvement up to the posterior aspect of the globe), diffuse (involvement of intra- and/or extraconal fat), apical (involvement of the posterior orbit), myositis (involvement of only the extraocular muscles), dacryoadenitis (involvement of the lacrimal gland). We distinguish between specific inflammation and non-specific inflammation, commonly referred to as idiopathic inflammation. Specific orbital inflammation corresponds to a secondary localization of a "generalized" disease (systemic or auto-immune). Idiopathic orbital inflammation corresponds to uniquely orbital inflammation without generalized disease, and thus an unknown etiology. At the top of the differential diagnosis for specific or idiopathic orbital inflammation are malignant tumors, represented most commonly in the adult by lympho-proliferative syndromes and metastases. Treatment of specific orbital inflammation begins with treatment of the underlying disease. For idiopathic orbital inflammation, treatment (most often corticosteroids) is indicated above all in cases of visual loss due to optic neuropathy, in the presence of pain or oculomotor palsy. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

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

    Wang, Weizhou; Hobza, Pavel


    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.

  7. A DFT study of cyclopropane adsorption on Pt(1 1 1). Electronic structure and bonding

    International Nuclear Information System (INIS)

    Germán, E.; López-Corral, I.; Pirillo, S.; Juan, A.; Brizuela, G.


    We have studied the adsorption of cyclopropane (c-C 3 H 6 ) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. Pt-C equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the Pt-H overlap population. Pt 5p z orbitals play an important role in the bonding between c-C 3 H 6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.

  8. The adsorption of acrolein on a Pt (1 1 1): A study of chemical bonding and electronic structure

    International Nuclear Information System (INIS)

    Pirillo, S.; López-Corral, I.; Germán, E.; Juan, A.


    Highlights: ► Study of acrolein/Pt (1 1 1) adsorption using ab-initio and semiempirical methods. ► Geometry optimization and DOS curves were carried out using VASP code. ► Study of chemical bonding evolution using COOP and OP analysis. ► After adsorption Pt-Pt, C=O and C=C bonds are weakened. ► η 3 -cis and η 4 -trans most stable adsorption modes, η 1 -trans less favored one. - Abstract: The adsorption of acrolein on a Pt (1 1 1) surface was studied using ab-initio and semiempirical calculations. Geometry optimization and densities of states (DOS) curves were carried out using the Vienna Ab-initio Simulation Package (VASP) code. We started our study with the preferential geometries corresponding to the different acrolein/Pt (1 1 1) adsorption modes previously reported. Then, we examined the evolution of the chemical bonding in these geometries, using the crystal orbital overlap population (COOP) and overlap population (OP) analysis of selected pairs of atoms. We analyzed the acrolein intramolecular bonds, Pt (1 1 1) superficial bonds and new molecule-surface formed bonds after adsorption. We found that Pt-Pt bonds interacting with the molecule and acrolein C=O and C=C bonds are weakened after adsorption; this last bond is significantly linked to the surface. The obtained C-Pt and O-Pt OP values suggest that the most stable adsorption modes are η 3 -cis and η 4 -trans, while the η 1 -trans is the less favored configuration. We also found that C p z orbital and Pt p z and d z 2 orbitals participate strongly in the adsorption process.

  9. Hexacoordinate bonding and aromaticity in silicon phthalocyanine. (United States)

    Yang, Yang


    Si-E bondings in hexacoordinate silicon phthalocyanine were analyzed using bond order (BO), energy partition, atoms in molecules (AIM), electron localization function (ELF), and localized orbital locator (LOL). Bond models were proposed to explain differences between hexacoordinate and tetracoordinate Si-E bondings. Aromaticity of silicon phthalocyanine was investigated using nucleus-independent chemical shift (NICS), harmonic oscillator model of aromaticity (HOMA), conceptual density functional theory (DFT), ring critical point (RCP) descriptors, and delocalization index (DI). Structure, energy, bonding, and aromaticity of tetracoordinate silicon phthalocyanine were studied and compared with hexacoordinate one.

  10. Relative Stabilities and Reactivities of Isolated Versus Conjugated Alkenes: Reconciliation Via a Molecular Orbital Approach (United States)

    Sotiriou-Leventis, Chariklia; Hanna, Samir B.; Leventis, Nicholas


    The well-accepted practice of generating a pair of molecular orbitals, one of lower energy and another of higher energy than the original pair of overlapping atomic orbitals, and the concept of a particle in a one-dimensional box are implemented in a simplified, nonmathematical method that explains the relative stabilities and reactivities of alkenes with conjugated versus isolated double bonds. In this method, Huckel-type MO's of higher polyenes are constructed by energy rules of linear combination of atomic orbitals. One additional rule is obeyed: bonding molecular orbitals overlap only with bonding molecular orbitals, and antibonding molecular orbitals overlap only with antibonding molecular orbitals.

  11. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases. (United States)

    Tuckerman, Mark E; Chandra, Amalendu; Marx, Dominik


    Extraction of relaxation times, lifetimes, and rates associated with the transport of topological charge defects in hydrogen-bonded networks from molecular dynamics simulations is a challenge because proton transfer reactions continually change the identity of the defect core. In this paper, we present a statistical mechanical theory that allows these quantities to be computed in an unbiased manner. The theory employs a set of suitably defined indicator or population functions for locating a defect structure and their associated correlation functions. These functions are then used to develop a chemical master equation framework from which the rates and lifetimes can be determined. Furthermore, we develop an integral equation formalism for connecting various types of population correlation functions and derive an iterative solution to the equation, which is given a graphical interpretation. The chemical master equation framework is applied to the problems of both hydronium and hydroxide transport in bulk water. For each case it is shown that the theory establishes direct links between the defect's dominant solvation structures, the kinetics of charge transfer, and the mechanism of structural diffusion. A detailed analysis is presented for aqueous hydroxide, examining both reorientational time scales and relaxation of the rotational anisotropy, which is correlated with recent experimental results for these quantities. Finally, for OH(-)(aq) it is demonstrated that the "dynamical hypercoordination mechanism" is consistent with available experimental data while other mechanistic proposals are shown to fail. As a means of going beyond the linear rate theory valid from short up to intermediate time scales, a fractional kinetic model is introduced in the Appendix in order to describe the nonexponential long-time behavior of time-correlation functions. Within the mathematical framework of fractional calculus the power law decay ∼t(-σ), where σ is a parameter of the

  12. Orbital transport

    International Nuclear Information System (INIS)

    Oertel, H. Jr.; Koerner, H.


    The Third Aerospace Symposium in Braunschweig presented, for the first time, the possibility of bringing together the classical disciplines of aerospace engineering and the natural science disciplines of meteorology and air chemistry in a european setting. In this way, aspects of environmental impact on the atmosphere could be examined quantitatively. An essential finding of the european conference, is the unrestricted agreement of the experts that the given launch frequencies of the present orbital transport result in a negligible amount of pollutants being released in the atmosphere. The symposium does, however, call attention to the increasing need to consider the effect of orbital and atmospheric environmental impact of a future increase in launch frequencies of orbital transport in connection with future space stations. The Third Aerospace Symposium, 'Orbital Transport, Technical, Meteorological and Chemical Aspects', constituted a first forum of discussion for engineers and scientists. Questions of new orbital transport technologies and their environmental impact were to be discussed towards a first consensus. Through the 34 reports and articles, the general problems of space transportation and environmental protection were addressed, as well as particular aspects of high temperatures during reentry in the atmosphere of the earth, precision navigation of flight vehicles or flow behavior and air chemistry in the stratosphere. (orig./CT). 342 figs

  13. Density functional study of the bonding in small silicon clusters

    International Nuclear Information System (INIS)

    Fournier, R.; Sinnott, S.B.; DePristo, A.E.


    We report the ground electronic state, equilibrium geometry, vibrational frequencies, and binding energy for various isomers of Si n (n = 2--8) obtained with the linear combination of atomic orbitals-density functional method. We used both a local density approximation approach and one with gradient corrections. Our local density approximation results concerning the relative stability of electronic states and isomers are in agreement with Hartree--Fock and Moller--Plesset (MP2) calculations [K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. The binding energies calculated with the gradient corrected functional are in good agreement with experiment (Si 2 and Si 3 ) and with the best theoretical estimates. Our analysis of the bonding reveals two limiting modes of bonding and classes of silicon clusters. One class of clusters is characterized by relatively large s atomic populations and a large number of weak bonds, while the other class of clusters is characterized by relatively small s atomic populations and a small number of strong bonds

  14. Bonds Boom. (United States)

    Reynolds, Cathryn


    The combined effect of the "Serrano" decision and Proposition 13 left California school districts with aging, overcrowded facilities. Chico schools won a $18.5 million general obligation bond election for facilities construction. With $11 billion needed for new school construction, California will need to tap local sources. A sidebar…

  15. Diffusion bonding

    International Nuclear Information System (INIS)

    Anderson, R.C.


    A method is described for joining beryllium to beryllium by diffusion bonding. At least one surface portion of at least two beryllium pieces is coated with nickel. A coated surface portion is positioned in a contiguous relationship with another surface portion and subjected to an environment having an atmosphere at a pressure lower than ambient pressure. A force is applied on the beryllium pieces for causing the contiguous surface portions to abut against each other. The contiguous surface portions are heated to a maximum temperature less than the melting temperature of the beryllium, and the applied force is decreased while increasing the temperature after attaining a temperature substantially above room temperature. A portion of the applied force is maintained at a temperature corresponding to about maximum temperature for a duration sufficient to effect the diffusion bond between the contiguous surface portions

  16. TD-DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction

    International Nuclear Information System (INIS)

    Paul, Bijan Kumar; Guchhait, Nikhil


    Here, we report a Density Functional Theoretical (DFT) study on the photophysics of a potent Excited-State Intramolecular Proton Transfer (ESIPT) molecular system, viz., 10-hydroxybenzo[h]quinoline (HBQ). Particular emphasis has been rendered on the assessment of the proton transfer reaction in HBQ in the ground and excited-states through elucidation and a careful perusal of the potential energy surfaces (PES). The non-viability of Ground-State Intramolecular Proton Transfer (GSIPT) process is dictated by a high-energy barrier coupled with no energy minimum for the proton transferred (K-form) form at the ground-state (S 0 ) PES. Remarkable reduction of the barrier along with thermodynamic stability inversion between the enol (E-form) and the keto forms (K-form) of HBQ upon photoexcitation from S 0 to the S 1 -state advocate for the operation of ESIPT process. These findings have been cross-validated on the lexicon of analysis of optimized geometry parameters, Mulliken's charge distribution on the heavy atoms, and molecular orbitals (MO) of the E- and the K-forms of HBQ. Our computational results also corroborate to experimental observations. From the modulations in optimized geometry parameters in course of the PT process a critical assessment has been endeavoured to delve into the movement of the proton during the process. Additional stress has been placed on the analysis of the intramolecular hydrogen bonding (IMHB) interaction in HBQ. The IMHB interaction has been explored by calculation of electron density ρ(r) and the Laplacian ∇ 2 ρ(r) at the bond critical point (BCP) using Atoms-In-Molecule (AIM) method and by calculation of interaction between σ* of OH with the lone pair of the nitrogen atom using Natural Bond Orbital (NBO) analysis. - Highlights: → Theoretical modelling of the photophysics of an ESIPT probe 10-hydroxybenzo[h]quinoline (HBQ). → Calculation of intramolecular hydrogen bond (IMHB) energy. → Role of hyperconjugative charge transfer

  17. Orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.


    The past fifteen years have witnessed a remarkable development of methods for analyzing single particle orbit dynamics in accelerators. Unlike their more classic counterparts, which act upon differential equations, these methods proceed by manipulating Poincare maps directly. This attribute makes them well matched for studying accelerators whose physics is most naturally modelled in terms of maps, an observation that has been championed most vigorously by Forest. In the following sections the author sketchs a little background, explains some of the physics underlying these techniques, and discusses the best computing strategy for implementing them in conjunction with modeling accelerators

  18. Brane orbits

    CERN Document Server

    Bergshoeff, Eric A; Riccioni, Fabio


    We complete the classification of half-supersymmetric branes in toroidally compactified IIA/IIB string theory in terms of representations of the T-duality group. As a by-product we derive a last wrapping rule for the space-filling branes. We find examples of T-duality representations of branes in lower dimensions, suggested by supergravity, of which none of the component branes follow from the reduction of any brane in ten-dimensional IIA/IIB string theory. We discuss the constraints on the charges of half-supersymmetric branes, determining the corresponding T-duality and U-duality orbits.

  19. Orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.


    The past fifteen years have witnessed a remarkable development of methods for analyzing single particle orbit dynamics in accelerators. Unlike their more classic counterparts, which act upon differential equations, these methods proceed by manipulating Poincare maps directly. This attribute makes them well matched for studying accelerators whose physics is most naturally modelled in terms of maps, an observation that has been championed most vigorously by Forest. In the following sections the author sketchs a little background, explains some of the physics underlying these techniques, and discusses the best computing strategy for implementing them in conjunction with modeling accelerators.

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

    Directory of Open Access Journals (Sweden)

    M. S. A. Abdel-Mottaleb


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

  1. Bond strength of masonry

    NARCIS (Netherlands)

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


    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

  2. One hundred years of Lewis Chemical Bond!

    Indian Academy of Sciences (India)


    Sep 20, 2016 ... Chemists knew how many electrons are there in each element and were also aware of stable electronic configurations. For example, 'inert gases' having. 8 electrons in the valence shell (now known as s and p orbitals) were very stable. Bonding in polar molecules, called electrovalent those days, such as ...

  3. Bond ionicity in crystals of transition metal compounds

    International Nuclear Information System (INIS)

    Kesler, Ya.A.


    A unified method of calculating bond ionicity in inorganic crystals is suggested. The approach presented envisages the sealing of d-electron contribution to ξ,p-electron contribution for the retention of community which can only be implemented by a self-consistent procedure. The results of self-consistent calculations of bond parameters of a number of crystals (ScN, Sc 2 O 3 , In 2 O 3 , J 2 O 3 ) as compared with the data for ξ,p-analogues are given. Ionicity changes in the series of analogous compounds utterly correspond to existing chemical concepts. The data for oxides of 4d-, 5d-elements (ZrO 2 , CeO 2 , ThO 2 ) and for a number of ternary compounds containing two types of bonds (LiNbO 3 , CdSc 2 S 4 , CdCr 2 Se 4 etc) are also given. In the case of transition elements ionicity to a great extent depends on the symmetry of anion environment and correlates to orbital population well. Ionicity values are in direct proportion to effective charges of atoms of transition elements

  4. ERS orbit control (United States)

    Rosengren, Mats


    The European remote sensing mission orbit control is addressed. For the commissioning phase, the orbit is defined by the following requirements: Sun synchronous, local time of descending node 10:30; three days repeat cycle with 43 orbital revolutions; overhead Venice tower (12.508206 deg east, 45.314222 deg north). The launch, maneuvers for the initial acquisition of the operational orbit, orbit maintenance maneuvers, evaluation of the orbit control, and the drift of the inclination are summarized.

  5. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr


    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....

  6. Orbital Debris and NASA's Measurement Program (United States)

    Africano, J. L.; Stansbery, E. G.


    Since the launch of Sputnik in 1957, the number of manmade objects in orbit around the Earth has dramatically increased. The United States Space Surveillance Network (SSN) tracks and maintains orbits on over nine thousand objects down to a limiting diameter of about ten centimeters. Unfortunately, active spacecraft are only a small percentage ( ~ 7%) of this population. The rest of the population is orbital debris or ``space junk" consisting of expended rocket bodies, dead payloads, bits and pieces from satellite launches, and fragments from satellite breakups. The number of these smaller orbital debris objects increases rapidly with decreasing size. It is estimated that there are at least 130,000 orbital debris objects between one and ten centimeters in diameter. Most objects smaller than 10 centimeters go untracked! As the orbital debris population grows, the risk to other orbiting objects, most importantly manned space vehicles, of a collision with a piece of debris also grows. The kinetic energy of a solid 1 cm aluminum sphere traveling at an orbital velocity of 10 km/sec is equivalent to a 400 lb. safe traveling at 60 mph. Fortunately, the volume of space in which the orbiting population resides is large, collisions are infrequent, but they do occur. The Space Shuttle often returns to earth with its windshield pocked with small pits or craters caused by collisions with very small, sub-millimeter-size pieces of debris (paint flakes, particles from solid rocket exhaust, etc.), and micrometeoroids. To get a more complete picture of the orbital-debris environment, NASA has been using both radar and optical techniques to monitor the orbital debris environment. This paper gives an overview of the orbital debris environment and NASA's measurement program.

  7. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G


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


    African Journals Online (AJOL)

    was done without contrast and 3mm/5mm/10mm slices were obtained to cover the orbit, skull base and brain. The findings included a soft tissue mass arising from the orbit. The left eye ball was extra orbital. There was no defect .... love's Short Practice of Surgery. 7 Edition,. Levis London, 1997; 45-64. 2. Orbital tumor Part 1, ...

  9. JSC Orbital Debris Website Description (United States)

    Johnson, Nicholas L.


    required. These data also help in the analysis and interpretation of impact features on returned spacecraft surfaces. 4) Mitigation - Controlling the growth of the orbital debris population is a high priority for NASA, the United States, and the major space-faring nations of the world to preserve near-Earth space for future generations. Mitigation measures can take the form of curtailing or preventing the creation of new debris, designing satellites to withstand impacts by small debris, and implementing operational procedures ranging from utilizing orbital regimes with less debris, adopting specific spacecraft attitudes, and even maneuvering to avoid collisions with debris. Downloadable items include several documents in PDF format and executable software.and 5) Reentry - Because of the increasing number of objects in space, NASA has adopted guidelines and assessment procedures to reduce the number of non-operational spacecraft and spent rocket upper stages orbiting the Earth. One method of postmission disposal is to allow reentry of these spacecraft, either from orbital decay (uncontrolled entry) or with a controlled entry. Orbital decay may be achieved by firing engines to lower the perigee altitude so that atmospheric drag will eventually cause the spacecraft to enter. However, the surviving debris impact footprint cannot be guaranteed to avoid inhabited landmasses. Controlled entry normally occurs by using a larger amount of propellant with a larger propulsion system to drive the spacecraft to enter the atmosphere at a steeper flight path angle. It will then enter at a more precise latitude, longitude, and footprint in a nearly uninhabited impact region, generally located in the ocean.

  10. Radiovolumetry of the orbit

    International Nuclear Information System (INIS)

    Abujamra, S.


    The authors present a method called ''Radiovolumetry of the orbit'' that permits the evaluation of the orbital volume from anteroposterior skull X-Rays (CALDWELL 30 0 position). The research was based in the determination of the orbital volume with lead spheres, in 1010 orbits of 505 dry skulls of Anatomy Museums. After the dry skulls was X-rayed six frontal orbital diameters were made, with care to correct the radiographic amplification. PEARSON correlation coeficient test was applied between the mean orbital diameter and the orbital volume. The result was r = 0,8 with P [pt

  11. Seniority Number in Valence Bond Theory. (United States)

    Chen, Zhenhua; Zhou, Chen; Wu, Wei


    In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.

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

    Green, Malcolm L. H.; Parkin, Gerard


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

  13. Space Tourism: Orbital Debris Considerations (United States)

    Mahmoudian, N.; Shajiee, S.; Moghani, T.; Bahrami, M.


    Space activities after a phase of research and development, political competition and national prestige have entered an era of real commercialization. Remote sensing, earth observation, and communication are among the areas in which this growing industry is facing competition and declining government money. A project like International Space Station, which draws from public money, has not only opened a window of real multinational cooperation, but also changed space travel from a mere fantasy into a real world activity. Besides research activities for sending man to moon and Mars and other outer planets, space travel has attracted a considerable attention in recent years in the form of space tourism. Four countries from space fairing nations are actively involved in the development of space tourism. Even, nations which are either in early stages of space technology development or just beginning their space activities, have high ambitions in this area. This is worth noting considering their limited resources. At present, trips to space are available, but limited and expensive. To move beyond this point to generally available trips to orbit and week long stays in LEO, in orbital hotels, some of the required basic transportations, living requirements, and technological developments required for long stay in orbit are already underway. For tourism to develop to a real everyday business, not only the price has to come down to meaningful levels, but also safety considerations should be fully developed to attract travelers' trust. A serious hazard to space activities in general and space tourism in particular is space debris in earth orbit. Orbiting debris are man-made objects left over by space operations, hazardous to space missions. Since the higher density of debris population occurs in low earth orbit, which is also the same orbit of interest to space tourism, a careful attention should be paid to the effect of debris on tourism activities. In this study, after a

  14. Quantifying the Sigma and Pi interactions between U(V) f orbitals and halide, alkyl, alkoxide, amide and ketimide ligands

    Energy Technology Data Exchange (ETDEWEB)

    University of California, Berkeley; Lukens, Wayne W.; Edelstein, Norman M.; Magnani, Nicola; Hayton, Trevor W.; Fortier, Skye; Seaman, Lani A.


    f Orbital bonding in actinide and lanthanide complexes is critical to their behavior in a variety of areas from separations to magnetic properties. Octahedral f1 hexahalide complexes have been extensively used to study f orbital bonding due to their simple electronic structure and extensive spectroscopic characterization. The recent expansion of this family to include alkyl, alkoxide, amide, and ketimide ligands presents the opportunity to extend this study to a wider variety of ligands. To better understand f orbital bonding in these complexes, the existing molecular orbital (MO) model was refined to include the effect of covalency on spin orbit coupling in addition to its effect on orbital angular momentum (orbital reduction). The new MO model as well as the existing MO model and the crystal field (CF) model were applied to the octahedral f1 complexes to determine the covalency and strengths of the ? and ? bonds formed by the f orbitals. When covalency is significant, MO models more precisely determined the strengths of the bonds derived from the f orbitals; however, when covalency was small, the CF model was better than either MO model. The covalency determined using the new MO model is in better agreement with both experiment and theory than that predicted by the existing MO model. The results emphasize the role played by the orbital energy in determining the strength and covalency of bonds formed by the f orbitals.

  15. Bonding with Your Baby (United States)

    ... the future bonding of the child and parent. Adoptive parents may be concerned about bonding with their ... general emotional support. And it's OK to ask family members and friends for help in the days — ...

  16. Traumatic orbital CSF leak (United States)

    Borumandi, Farzad


    Compared to the cerebrospinalfluid (CSF) leak through the nose and ear, the orbital CSF leak is a rare and underreported condition following head trauma. We present the case of a 49-year-old woman with oedematous eyelid swelling and ecchymosis after a seemingly trivial fall onto the right orbit. Apart from the above, she was clinically unremarkable. The CT scan revealed a minimally displaced fracture of the orbital roof with no emphysema or intracranial bleeding. The fractured orbital roof in combination with the oedematous eyelid swelling raised the suspicion for orbital CSF leak. The MRI of the neurocranium demonstrated a small-sized CSF fistula extending from the anterior cranial fossa to the right orbit. The patient was treated conservatively and the lid swelling resolved completely after 5 days. Although rare, orbital CSF leak needs to be included in the differential diagnosis of periorbital swelling following orbital trauma. PMID:24323381

  17. Psychometric Validation of the Parental Bonding Instrument in a U.K. Population-Based Sample: Role of Gender and Association With Mental Health in Mid-Late Life. (United States)

    Xu, Man K; Morin, Alexandre J S; Marsh, Herbert W; Richards, Marcus; Jones, Peter B


    The factorial structure of the Parental Bonding Instrument (PBI) has been frequently studied in diverse samples but no study has examined its psychometric properties from large, population-based samples. In particular, important questions have not been addressed such as the measurement invariance properties across parental and offspring gender. We evaluated the PBI based on responses from a large, representative population-based sample, using an exploratory structural equation modeling method appropriate for categorical data. Analysis revealed a three-factor structure representing "care," "overprotection," and "autonomy" parenting styles. In terms of psychometric measurement validity, our results supported the complete invariance of the PBI ratings across sons and daughters for their mothers and fathers. The PBI ratings were also robust in relation to personality and mental health status. In terms of predictive value, paternal care showed a protective effect on mental health at age 43 in sons. The PBI is a sound instrument for capturing perceived parenting styles, and is predictive of mental health in middle adulthood. © The Author(s) 2016.

  18. Australia's Bond Home Bias


    Anil V. Mishra; Umaru B. Conteh


    This paper constructs the float adjusted measure of home bias and explores the determinants of bond home bias by employing the International Monetary Fund's high quality dataset (2001 to 2009) on cross-border bond investment. The paper finds that Australian investors' prefer investing in countries with higher economic development and more developed bond markets. Exchange rate volatility appears to be an impediment for cross-border bond investment. Investors prefer investing in countries with ...

  19. Phenylacetylene and H bond

    Indian Academy of Sciences (India)

    ... all resembling H bonds. Non-linear H bonds due to secondary interactions. C-H stretching frequency shows blue shift. Heavy atom distances are longer than the sum of van der Waals radii. Formed a task group through IUPAC to come up with a modern definition of H bond. 15 international experts including Desiraju.

  20. Eye and orbital cavity

    International Nuclear Information System (INIS)

    Panfilova, G.V.; Koval', G.Yu.


    Radioanatomy of eyes and orbit is described. Diseases of the orbit (developmental anomalies, inflammatory diseases, lacrimal apparatus deseases, toxoplasmosis, tumors and cysts et al.), methods of foreign body localization in the eye are considered. Roentgenograms of the orbit and calculation table for foreign body localization in spherical eyes of dissimilar diameter are presented

  1. Introducing Earth's Orbital Eccentricity (United States)

    Oostra, Benjamin


    Most students know that planetary orbits, including Earth's, are elliptical; that is Kepler's first law, and it is found in many science textbooks. But quite a few are mistaken about the details, thinking that the orbit is very eccentric, or that this effect is somehow responsible for the seasons. In fact, the Earth's orbital eccentricity is…

  2. Small Orbital Stereo Tracking Camera Technology Development (United States)

    Gagliano, L.; Bryan, T.; MacLeod, T.

    On-Orbit Small Debris Tracking and Characterization is a technical gap in the current National Space Situational Awareness necessary to safeguard orbital assets and crew. This poses a major risk of MOD damage to ISS and Exploration vehicles. In 2015 this technology was added to NASAs Office of Chief Technologist roadmap. For missions flying in or assembled in or staging from LEO, the physical threat to vehicle and crew is needed in order to properly design the proper level of MOD impact shielding and proper mission design restrictions. Need to verify debris flux and size population versus ground RADAR tracking. Use of ISS for In-Situ Orbital Debris Tracking development provides attitude, power, data and orbital access without a dedicated spacecraft or restricted operations on-board a host vehicle as a secondary payload. Sensor Applicable to in-situ measuring orbital debris in flux and population in other orbits or on other vehicles. Could enhance safety on and around ISS. Some technologies extensible to monitoring of extraterrestrial debris as well To help accomplish this, new technologies must be developed quickly. The Small Orbital Stereo Tracking Camera is one such up and coming technology. It consists of flying a pair of intensified megapixel telephoto cameras to evaluate Orbital Debris (OD) monitoring in proximity of International Space Station. It will demonstrate on-orbit optical tracking (in situ) of various sized objects versus ground RADAR tracking and small OD models. The cameras are based on Flight Proven Advanced Video Guidance Sensor pixel to spot algorithms (Orbital Express) and military targeting cameras. And by using twin cameras we can provide Stereo images for ranging & mission redundancy. When pointed into the orbital velocity vector (RAM), objects approaching or near the stereo camera set can be differentiated from the stars moving upward in background.

  3. Space station orbit maintenance (United States)

    Kaplan, D. I.; Jones, R. M.


    The orbit maintenance problem is examined for two low-earth-orbiting space station concepts - the large, manned Space Operations Center (SOC) and the smaller, unmanned Science and Applications Space Platform (SASP). Atmospheric drag forces are calculated, and circular orbit altitudes are selected to assure a 90 day decay period in the event of catastrophic propulsion system failure. Several thrusting strategies for orbit maintenance are discussed. Various chemical and electric propulsion systems for orbit maintenance are compared on the basis of propellant resupply requirements, power requirements, Shuttle launch costs, and technology readiness.

  4. Nontraumatic orbital roof encephalocele. (United States)

    Hoang, Amber; Maugans, Todd; Ngo, Thang; Ikeda, Jamie


    Intraorbital meningoencephaloceles occur most commonly as a complication of traumatic orbital roof fractures. Nontraumatic congenital orbital meningoncephaloceles are very rare, with most secondary to destructive processes affecting the orbit and primary skull defects. Treatment for intraorbital meningoencephaloceles is surgical repair, involving the excision of herniated brain parenchyma and meninges and reconstruction of the osseous defect. Most congenital lesions present in infancy with obvious globe and orbital deformities; we report an orbital meningoencephalocele in a 3-year-old girl who presented with ptosis. Copyright © 2017 American Association for Pediatric Ophthalmology and Strabismus. Published by Elsevier Inc. All rights reserved.

  5. Effect of orbital symmetry on the anisotropic superexchange interaction

    International Nuclear Information System (INIS)

    Kim, Beom Hyun; Min, B I


    Employing the microscopic superexchange model incorporating the effect of spin-orbit interaction, we have investigated the Dzyaloshinsky-Moriya (DM) interaction in perovskite transition-metal (TM) oxides and explored the interplay between the DM interaction and the TM-3d orbital symmetry. For d 3 and d 5 systems with isotropic orbital symmetry, the DM vectors are well described by a simple symmetry analysis considering only the bond geometry. In contrast, the DM interaction for d 4 systems with anisotropic orbital symmetry shows slightly different behavior, which does not obey simple symmetry analysis. The direction as well as the strength of the DM vector varies depending on the occupied orbital shape. We have understood this behavior based on the orbital symmetry induced by local crystal field variation.

  6. Orbital fractures: a review

    Directory of Open Access Journals (Sweden)

    Jeffrey M Joseph


    Full Text Available Jeffrey M Joseph, Ioannis P GlavasDivision of Ophthalmic Plastic and Reconstructive Surgery, Department of Ophthalmology, School of Medicine, New York University, New York, NY, USA; Manhattan Eye, Ear, and Throat Hospital, New York, NY, USAAbstract: This review of orbital fractures has three goals: 1 to understand the clinically relevant orbital anatomy with regard to periorbital trauma and orbital fractures, 2 to explain how to assess and examine a patient after periorbital trauma, and 3 to understand the medical and surgical management of orbital fractures. The article aims to summarize the evaluation and management of commonly encountered orbital fractures from the ophthalmologic perspective and to provide an overview for all practicing ophthalmologists and ophthalmologists in training.Keywords: orbit, trauma, fracture, orbital floor, medial wall, zygomatic, zygomatic complex, zmc fracture, zygomaticomaxillary complex fractures 

  7. Molecular orbital calculations of the unpaired electron distribution and electric field gradients in divalent paramagnetic Ir complexes

    International Nuclear Information System (INIS)

    Nogueira, S.R.; Vugman, N.V.; Guenzburger, D.


    Semi-empirical Molecular Orbital calculations were performed for the paramagnetic complex ions [Ir(CN) 5 ] 3- , [Ir(CN) 5 Cl] 4- and [Ir(CN) 4 Cl 2 ] 4- . Energy levels schemes and Mulliken-type populations were obtained. The distribution of the unpaired spin over the atoms in the complexes was derived, and compared to data obtained from Electron Paramagnetic Resonance spectra with the aid of a Ligand Field model. The electric field gradients at the Ir nucleus were calculated and compared to experiment. The results are discussed in terms of the chemical bonds formed by Ir and the ligands. (author) [pt

  8. 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


    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

  9. Congenital orbital teratoma


    Aiyub, Shereen; Chan, Weng Onn; Szetu, John; Sullivan, Laurence J; Pater, John; Cooper, Peter; Selva, Dinesh


    We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The p...

  10. Pictorial essay: Orbital tuberculosis

    International Nuclear Information System (INIS)

    Narula, Mahender K; Chaudhary, Vikas; Baruah, Dhiraj; Kathuria, Manoj; Anand, Rama


    Tuberculosis of the orbit is rare, even in places where tuberculosis is endemic. The disease may involve soft tissue, the lacrimal gland, or the periosteum or bones of the orbital wall. Intracranial extension, in the form of extradural abscess, and infratemporal fossa extension has been described. This pictorial essay illustrates the imaging findings of nine histopathologically confirmed cases of orbital tuberculosis. All these patients responded to antituberculous treatment

  11. Radiology of orbital trauma

    International Nuclear Information System (INIS)

    Kelly, J.K.; Lazo, A.; Metes, J.J.


    Computed tomography has become the gold standard against which to measure orbital imaging modalities. The simultaneous display of bone, soft tissues, paranasal sinuses, and intracranial structures is a unique advantage. Radiation dose and cost have been cited as disadvantages. These would suggest that CT be reserved for the patient with significant orbital injury or difficult diagnostic problems. Magnetic resonance is limited in the investigation of orbital trauma

  12. Neonatal orbital abscess

    Directory of Open Access Journals (Sweden)

    Khalil M Al-Salem


    Full Text Available Orbital complications due to ethmoiditis are rare in neonates. A case of orbital abscess due to acute ethmoiditis in a 28-day-old girl is presented. A Successful outcome was achieved following antimicrobial therapy alone; spontaneous drainage of the abscess occurred from the lower lid without the need for surgery. From this case report, we intend to emphasize on eyelid retraction as a sign of neonatal orbital abscess, and to review all the available literature of similar cases.


    Noland, R.A.; Walker, D.E.


    A process is given for bonding aluminum to aluminum. Silicon powder is applied to at least one of the two surfaces of the two elements to be bonded, the two elements are assembled and rubbed against each other at room temperature whereby any oxide film is ruptured by the silicon crystals in the interface; thereafter heat and pressure are applied whereby an aluminum-silicon alloy is formed, squeezed out from the interface together with any oxide film, and the elements are bonded.

  14. Orbital glass in HTSC

    International Nuclear Information System (INIS)

    Kusmartsev, F.V.


    The physical reasons why the orbital glass may exist in granular high-temperature superconductors and the existing experimental data appeared recently are discussed. The orbital glass is characterized by the coexistence of the orbital paramagnetic state with the superconducting state and occurs at small magnetic fields H c0 c1 . The transition in orbital glass arises at the critical field H c0 which is inversely proportional to the surface cross-area S of an average grain. In connection with theoretical predictions the possible experiments are proposed. (author). 10 refs

  15. Copper wire bonding

    CERN Document Server

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


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

  16. 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: [Department of Chemistry, University of Calcutta, 92 Acharya Prafulla Chandra Road, Calcutta 700009 (India)


    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.

  17. Congenital orbital encephalocele, orbital dystopia, and exophthalmos. (United States)

    Hwang, Kun; Kim, Han Joon


    We present here an exceedingly rare variant of a nonmidline basal encephalocele of the spheno-orbital type, and this was accompanied with orbital dystopia in a 56-year-old man. On examination, his left eye was located more inferolaterally than his right eye, and the patient said this had been this way since his birth. The protrusion of his left eye was aggravated when he is tired. His naked visual acuity was 0.7/0.3, and the ocular pressure was 14/12 mm Hg. The exophthalmometry was 10/14 to 16 mm. His eyeball motion was not restricted, yet diplopia was present in all directions. The distance from the midline to the medial canthus was 20/15 mm. The distance from the midline to the midpupillary line was 35/22 mm. The vertical dimension of the palpebral fissure was 12/9 mm. The height difference of the upper eyelid margin was 11 mm, and the height difference of the lower eyelid margin was 8 mm. Facial computed tomography and magnetic resonance imaging showed left sphenoid wing hypoplasia and herniation of the left anterior temporal pole and dura mater into the orbit, and this resulted into left exophthalmos and encephalomalacia in the left anterior temporal pole. To the best of our knowledge, our case is the second case of basal encephalocele and orbital dystopia.

  18. Titan Orbiter Aerorover Mission (United States)

    Sittler Jr., E. C.; Acuna, M.; Burchell, M. J.; Coates, A.; Farrell, W.; Flasar, M.; Goldstein, B. E.; Gorevan, S.; Hartle, R. E.; Johnson, W. T. K.


    We propose a combined Titan orbiter and Titan Aerorover mission with an emphasis on both in situ and remote sensing measurements of Titan's surface, atmosphere, ionosphere, and magnetospheric interaction. The biological aspect of the Titan environment will be emphasized by the mission (i.e., search for organic materials which may include simple organics to 'amono' analogues of amino acids and possibly more complex, lightening detection and infrared, ultraviolet, and charged particle interactions with Titan's surface and atmosphere). An international mission is assumed to control costs. NASA will provide the orbiter, launch vehicle, DSN coverage and operations, while international partners will provide the Aerorover and up to 30% of the cost for the scientific instruments through collaborative efforts. To further reduce costs we propose a single PI for orbiter science instruments and a single PI for Aerorover science instruments. This approach will provide single command/data and power interface between spacecraft and orbiter instruments that will have redundant central DPU and power converter for their instruments. A similar approach could be used for the Aerorover. The mission profile will be constructed to minimize conflicts between Aerorover science, orbiter radar science, orbiter radio science, orbiter imaging science, and orbiter fields and particles (FP) science. Additional information is contained in the original extended abstract.

  19. Orbital and adnexal sarcoidosis

    NARCIS (Netherlands)

    Prabhakaran, Venkatesh C.; Saeed, Perooz; Esmaeli, Bita; Sullivan, Timothy J.; Mcnab, Alan; Davis, Garry; Valenzuela, Alejandra; Leibovitch, Igal; Kesler, Anat; Sivak-Callcott, Jennifer; Hoyama, Erika; Selva, Dinesh


    To present the clinical features and management in a series of patients with orbital and adnexal sarcoidosis. This multicenter retrospective study included patients with biopsy-proven noncaseating granuloma involving the orbit or adnexa and evidence of systemic sarcoidosis. Clinical records were

  20. Update on orbital reconstruction. (United States)

    Chen, Chien-Tzung; Chen, Yu-Ray


    Orbital trauma is common and frequently complicated by ocular injuries. The recent literature on orbital fracture is analyzed with emphasis on epidemiological data assessment, surgical timing, method of approach and reconstruction materials. Computed tomographic (CT) scan has become a routine evaluation tool for orbital trauma, and mobile CT can be applied intraoperatively if necessary. Concomitant serious ocular injury should be carefully evaluated preoperatively. Patients presenting with nonresolving oculocardiac reflex, 'white-eyed' blowout fracture, or diplopia with a positive forced duction test and CT evidence of orbital tissue entrapment require early surgical repair. Otherwise, enophthalmos can be corrected by late surgery with a similar outcome to early surgery. The use of an endoscope-assisted approach for orbital reconstruction continues to grow, offering an alternative method. Advances in alloplastic materials have improved surgical outcome and shortened operating time. In this review of modern orbital reconstruction, several controversial issues such as surgical indication, surgical timing, method of approach and choice of reconstruction material are discussed. Preoperative fine-cut CT image and thorough ophthalmologic examination are key elements to determine surgical indications. The choice of surgical approach and reconstruction materials much depends on the surgeon's experience and the reconstruction area. Prefabricated alloplastic implants together with image software and stereolithographic models are significant advances that help to more accurately reconstruct the traumatized orbit. The recent evolution of orbit reconstruction improves functional and aesthetic results and minimizes surgical complications.

  1. Orbital wall fractures

    International Nuclear Information System (INIS)

    Iinuma, Toshitaka; Ishio, Ken-ichirou; Yoshinami, Hiroyoshi; Kuriyama, Jun-ichi; Hirota, Yoshiharu.


    A total of 59 cases of mild facial fractures (simple orbital wall fractures, 34 cases, other facial fractures, 25 cases) with the clinical suspects of orbital wall fractures were evaluated both by conventional views (Waters' and Caldwell views) and coronal CT scans. Conventional views were obtained, as an average, after 4 days and CT after 7 days of injuries. Both the medial wall and the floor were evaluated at two sites, i.e., anterior and posterior. The ethmoid-maxillary plate was also included in the study. The degree of fractures was classified as, no fractures, fractures of discontinuity, dislocation and fragmentation. The coronal CT images in bone window condition was used as reference and the findings were compared between conventional views and CT. The correct diagnosis was obtained as follows: orbital floor (anterior, 78%, posterior, 73%), medial orbital wall (anterior, 72%, posterior, 72%) and ethmoid-maxillary plate (64%). The false positive diagnosis was as follows: orbital floor (anterior only, 13%), medial orbital wall (anterior only, 7%) and ethmoid-maxillary plate (11%). The false negative diagnosis was as follows: orbital floor (anterior, 9%, posterior, 10%), medial orbital wall (anterior, 21%, posterior, 28%) and ethmoid-maxillary plate (21%). The results were compared with those of others in the past. (author)

  2. Transversely Compressed Bonded Joints

    DEFF Research Database (Denmark)

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


    The load capacity of bonded joints can be increased if transverse pressure is applied at the interface. The transverse pressure is assumed to introduce a Coulomb-friction contribution to the cohesive law for the interface. Response and load capacity for a bonded single-lap joint was derived using...

  3. Peripheral orbit model

    CERN Document Server

    Hara, Yasuo


    Peripheral orbit model, in which an incoming hadron is assumed to revolve in a peripheral orbit around a target hadron, is discussed. The non-diffractive parts of two-body reaction amplitudes of hadrons are expressed in terms of the radius, width an absorptivity of the orbit. The radius of the orbit is about 1 fm and the width of the orbit is determined by the range of the interaction between the hadrons. The model reproduces all available experimental data on differential cross-sections and polarizations of $K^{-}p\\to K^{-}p$ and $\\bar K^{\\circ}n$ reactions for all angles successfully. This contribution is not included in the proceedings since it will appear in Progress of Theoretical Physics Vol. 51 (1974) No 2. Any person interested in the subject may apply for reprints to the author.

  4. Periodic orbits of the hydrogen molecular ion and their quantization

    International Nuclear Information System (INIS)

    Duan, Y.; Yuan, J.; Bao, C.


    In a classical study of the hydrogen molecular ion beyond the Born-Oppenheimer approximation (BOA), we have found that segments of trajectories resemble that of the Born-Oppenheimer approximation periodic orbits. The importance of this fact to the classical understanding of chemical bonding leads us to a systematic study of the periodic orbits of the planar hydrogen molecular ion within the BOA. Besides introducing a classification scheme for periodic orbits, we discuss the convergence properties of families of periodic orbits and their bifurcation patterns according to their types. Semiclassical calculations of the density of states based on these periodic orbits yield results in agreement with the exact quantum eigenvalues of the hydrogen molecular ion system

  5. Corporate Bonds in Denmark

    DEFF Research Database (Denmark)

    Tell, Michael


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

  6. Characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe2 and related compounds

    International Nuclear Information System (INIS)

    Maeda, Tsuyoshi; Wada, Takahiro


    We studied characteristics of chemical bond and vacancy formation in chalcopyrite-type CuInSe 2 (CIS) by first principles calculations. The chalcopyrite-type CIS has two kinds of chemical bonds, Cu-Se and In-Se. The Cu-Se bond is a weak covalent bonding because electrons occupy both bonding and antibonding orbitals of Cu 3d and Se 4p and occupy only the bonding orbital (a 1 ) of Cu 4s and Se 4p and do not occupy the antibonding orbital (a 1 * ) of Cu 4s and Se 4p. On the other hand, the In-Se bond has a partially covalent and partially ionic character because the In 5s orbital covalently interacts with Se 4p; the In 5p orbital is higher than Se 4p and so the electron in the In 5p orbital moves to the Se 4p orbital. The average bond order of the Cu-Se and In-Se bonds can be calculated to be 1/4 and 1, respectively. The bond order of Cu-Se is smaller than that of In-Se. The characteristics of these two chemical bonds are related to the formation of Cu and In vacancies in CIS. The formation energy of the Cu vacancy is smaller than that of the In vacancy under both Cu-poor and In-poor conditions. The displacement (Δl) of the surrounding Se atoms after the formation of the Cu vacancy is smaller than the Δl after the formation of the In vacancy. The interesting and unique characteristics of CIS are discussed on the basis of the characteristics of the chemical bond. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Topology of tokamak orbits

    International Nuclear Information System (INIS)

    Rome, J.A.; Peng, Y.K.M.


    Guiding center orbits in noncircular axisymmetric tokamak plasmas are studied in the constants of motion (COM) space of (v, zeta, psi/sub m/). Here, v is the particle speed, zeta is the pitch angle with respect to the parallel equilibrium current, J/sub parallels/, and psi/sub m/ is the maximum value of the poloidal flux function (increasing from the magnetic axis) along the guiding center orbit. Two D-shaped equilibria in a flux-conserving tokamak having β's of 1.3% and 7.7% are used as examples. In this space, each confined orbit corresponds to one and only one point and different types of orbits (e.g., circulating, trapped, stagnation and pinch orbits) are represented by separate regions or surfaces in the space. It is also shown that the existence of an absolute minimum B in the higher β (7.7%) equilibrium results in a dramatically different orbit topology from that of the lower β case. The differences indicate the confinement of additional high energy (v → c, within the guiding center approximation) trapped, co- and countercirculating particles whose orbit psi/sub m/ falls within the absolute B well

  8. Harmonically excited orbital variations

    International Nuclear Information System (INIS)

    Morgan, T.


    Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs

  9. Retrieval of RTG'S in earth orbit

    International Nuclear Information System (INIS)

    Raab, B.; Frieder, M.A.; Skrabek, A.


    Since 1961, some ten Radioisotope Thermoelectric Generators (RTG's) have been placed into a variety of spacecraft which are now in earth orbit. All of these spacecraft are in orbits with lifetimes in excess of 100 years and pose no risk. However, since most of these spacecraft are no longer being actively used, these may be subject to an active removal program to reduce the population of objects in space. Therefore, a study was undertaken to evaluate the feasibility of retrieving or disposing of spacecraft with RTGs on board. Intervention scenarios are developed and an orbital rendezvous vehicle is conceptualized. The costs of RTG retrieval are derived and compared to the costs of RTG disposal, i.e., boost to a higher, multi-millenium-lifetime orbit, and are found to be not significantly different

  10. Quark Orbital Angular Momentum

    Directory of Open Access Journals (Sweden)

    Burkardt Matthias


    Full Text Available Definitions of orbital angular momentum based on Wigner distributions are used as a framework to discuss the connection between the Ji definition of the quark orbital angular momentum and that of Jaffe and Manohar. We find that the difference between these two definitions can be interpreted as the change in the quark orbital angular momentum as it leaves the target in a DIS experiment. The mechanism responsible for that change is similar to the mechanism that causes transverse single-spin asymmetries in semi-inclusive deep-inelastic scattering.

  11. Thrombosis of orbital varices

    International Nuclear Information System (INIS)

    Boschi Oyhenart, J.; Tenyi, A.; Boschi Pau, J.


    Orbital varices are venous malformations produced by an abnormal dilatation of one or more orbital veins, probably associated with congenital weakness of the vascular wall. They are rare lesions, usually occurring in young patients, that produce intermittent proptosis related to the increase in the systemic venous pressure. The presence of hemorrhage or thrombosis is associated with rapid development of proptosis, pain and decreased ocular motility. We report the cases of two adult patients with orbital varices complicated by thrombosis in whom the diagnosis was based on computed tomography. The ultrasound and magnetic resonance findings are also discussed. (Author) 16 refs

  12. Observation of paramorphic phenomenon and non-tilted orthogonal smectic phases in hydrogen bonded ferroelectric liquid crystals for photonic applications (United States)

    Subhasri, P.; Venugopal, D.; Jayaprakasam, R.; Chitravel, T.; Vijayakumar, V. N.


    A new class of hydrogen bonded ferroelectric liquid crystals (HBFLC) have been designed and synthesized by intermolecular hydrogen bonds between mesogenic 4-decyloxybenzoic acid (10OBA) and non-mesogenic (R)-(+)-Methylsuccinic acid (MSA) which have been confirmed through experimental and theoretical studies. Further, Mulliken population analysis clearly reveals that the existence of hydrogen bonds, strength and dynamic properties. Textural observation and its corresponding enthalpy values are analyzed by polarizing optical microscope (POM) and differential scanning calorimetry (DSC) respectively. Paramorphic changes in Sm C* phase due to the change of refractive index, which clearly reveal that the complex could be used for filtering action in photonic devices. The transition from lone pair to π* with large stabilization energy evidently exposes the chiral phases in the present HBFLC complex. Intermolecular interaction is analyzed by using natural bond orbital (NBO) studies. The highest energy in the HOMO-LUMO shows the stable phase in the HBFLC complex. Molecular structure of the HBFLC complex possesses the monoclinic which has been evinced through x-ray analysis. The randomly oriented bunch of homogeneous molecules in Sm A* phase of the HBFLC complex is reported.

  13. Congenital orbital teratoma. (United States)

    Aiyub, Shereen; Chan, Wengonn; Szetu, John; Sullivan, Laurence J; Pater, John; Cooper, Peter; Selva, Dinesh


    We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The patient underwent a lid-sparing exenteration with frozen section control of the apical margin. A dermis fat graft from the groin was placed beneath the lid skin to provide volume. Histopathology revealed mature tissues from each of the three germ cell layers which confirmed the diagnosis of mature teratoma. We describe the successful use of demis fat graft in socket reconstruction following lid-sparing exenteration for congenital orbital teratoma.

  14. Congenital orbital teratoma

    Directory of Open Access Journals (Sweden)

    Shereen Aiyub


    Full Text Available We present a case of mature congenital orbital teratoma managed with lid-sparing exenteration and dermis fat graft. This is a case report on the management of congenital orbital teratoma. A full-term baby was born in Fiji with prolapsed right globe which was surrounded by a nonpulsatile, cystic mass. Clinical and imaging features were consistent with congenital orbital teratoma. Due to limited surgical expertise, the patient was transferred to Adelaide, Australia for further management. The patient underwent a lid-sparing exenteration with frozen section control of the apical margin. A dermis fat graft from the groin was placed beneath the lid skin to provide volume. Histopathology revealed mature tissues from each of the three germ cell layers which confirmed the diagnosis of mature teratoma. We describe the successful use of demis fat graft in socket reconstruction following lid-sparing exenteration for congenital orbital teratoma.

  15. PS Booster Orbit Correction

    CERN Document Server

    Chanel, M; Rumolo, G; Tomás, R; CERN. Geneva. AB Department


    At the end of the 2007 run, orbit measurements were carried out in the 4 rings of the PS Booster (PSB) for different working points and beam energies. The aim of these measurements was to provide the necessary input data for a PSB realignment campaign during the 2007/2008 shutdown. Currently, only very few corrector magnets can be operated reliably in the PSB; therefore the orbit correction has to be achieved by displacing (horizontally and vertically) and/or tilting some of the defocusing quadrupoles (QDs). In this report we first describe the orbit measurements, followed by a detailed explanation of the orbit correction strategy. Results and conclusions are presented in the last section.

  16. Orbital Kondo effect due to assisted hopping: Superconductivity, mass enhancement in Cooper oxides with apical oxygen

    International Nuclear Information System (INIS)

    Zawadowski, A.; Penc, K.; Zimanyi, G.


    Orbital Kondo effect is treated in a model, where additional to the conduction band there are localized orbitals with energy not very far from the Fermi energy. If the hopping between the conduction band and the localized heavy orbitals depends on the occupation of the conduction band orbital then orbital Kondo correlation occurs. The assisted hopping vertex is enhanced due to the Coulomb interaction between the heavy orbital and the conduction band. The enhanced hopping results in mass enhancement and attractive interaction in the conduction band. The superconductivity transition temperature is calculated. The models of this type can be applied to the high-T c superconductors where the non-bonding oxygen orbitals of the apical oxygens play the role of heavy orbitals. For an essential range of the parameters the T c obtained is about 100K. (author). 22 refs, 9 figs

  17. Bond markets in Africa

    Directory of Open Access Journals (Sweden)

    Yibin Mu


    Full Text Available African bond markets have been steadily growing in recent years, but nonetheless remain undeveloped. African countries would benefit from greater access to financing and deeper financial markets. This paper compiles a unique set of data on government securities and corporate bond markets in Africa. It then applies an econometric model to analyze the key determinants of African government securities market and corporate bond market capitalization. Government securities market capitalization is directly related to better institutions and interest rate volatility, and inversely related to smaller fiscal deficits, higher interest rate spreads, exchange rate volatility, and current and capital account openness. Corporate bond market capitalization is directly linked to economic size, the level of development of the economy and financial markets, better institutions, and interest rate volatility, and inversely related to higher interest rate spreads and current account openness. Policy implications follow.

  18. Handbook of wafer bonding

    CERN Document Server

    Ramm, Peter; Taklo, Maaike M V


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

  19. Diffusion bonding techniques

    International Nuclear Information System (INIS)

    Peters, R.D.


    The applications of diffusion bonding at the General Electric Neutron Devices Department are briefly discussed, with particular emphasis on the gold/gold or gold/indium joints made between metallized alumina ceramic parts in the vacuum switch tube and the crystal resonator programs. Fixtures which use the differential expansion of dissimilar metals are described and compared to one that uses hydraulic pressure to apply the necessary bonding force

  20. Antisymmetric Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk


    Full Text Available In the paper, properties of antisymmetric orbit functions are reviewed and further developed. Antisymmetric orbit functions on the Euclidean space $E_n$ are antisymmetrized exponential functions. Antisymmetrization is fulfilled by a Weyl group, corresponding to a Coxeter-Dynkin diagram. Properties of such functions are described. These functions are closely related to irreducible characters of a compact semisimple Lie group $G$ of rank $n$. Up to a sign, values of antisymmetric orbit functions are repeated on copies of the fundamental domain $F$ of the affine Weyl group (determined by the initial Weyl group in the entire Euclidean space $E_n$. Antisymmetric orbit functions are solutions of the corresponding Laplace equation in $E_n$, vanishing on the boundary of the fundamental domain $F$. Antisymmetric orbit functions determine a so-called antisymmetrized Fourier transform which is closely related to expansions of central functions in characters of irreducible representations of the group $G$. They also determine a transform on a finite set of points of $F$ (the discrete antisymmetric orbit function transform. Symmetric and antisymmetric multivariate exponential, sine and cosine discrete transforms are given.

  1. Local orbit feedback

    International Nuclear Information System (INIS)



    Critically aligned experiments are sensitive to small changes in the electron beam orbit. At the NSLS storage rings, the electron beam and photon beam motions have been monitored over the past several years. In the survey conducted in 1986 by the NSLS Users Executive Committee, experimenters requested the vertical beam position variation and the vertical angle variation, within a given fill, remain within 10 μm and 10 μr, respectively. This requires improvement in the beam stability by about one order of magnitude. At the NSLS and SSRL storage rings, the beam that is originally centered on the position monitor by a dc orbit correction is observed to have two kinds of motion: a dc drift over a storage period of several hours and a beam bounce about its nominal position. These motions are a result of the equilibrium orbit not being held perfectly stable due to time-varying errors introduced into the magnetic guide field by power supplies, mechanical vibration of the magnets, cooling water temperature variations, etc. The approach to orbit stabilization includes (1) identifying and suppressing as many noise sources on the machine as possible, (2) correcting the beam position globally (see Section 6) by controlling a number of correctors around the circumference of the machine, and (3) correcting the beam position and angle at a given source location by position feedback using local detectors and local orbit bumps. The third approach, called Local Orbit Feedback will be discussed in this section

  2. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals. (United States)

    Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald


    We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

  3. The rotational barrier in ethane: a molecular orbital study. (United States)

    Quijano-Quiñones, Ramiro F; Quesadas-Rojas, Mariana; Cuevas, Gabriel; Mena-Rejón, Gonzalo J


    The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σ(s) molecular orbital stabilizes the staggered conformation while the stabilizes the eclipsed conformation and destabilize the staggered conformation. The π(z) and molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the π(v) and molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C-C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  4. The Rotational Barrier in Ethane: A Molecular Orbital Study

    Directory of Open Access Journals (Sweden)

    Gonzalo J. Mena-Rejón


    Full Text Available The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σs molecular orbital stabilizes the staggered conformation while the  stabilizes the eclipsed conformation and destabilize the staggered conformation. The πz and  molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the πv and  molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C–C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.

  5. Intramolecular hydrogen bonding in malonaldehyde and its radical analogues. (United States)

    Lin, Chen; Kumar, Manoj; Finney, Brian A; Francisco, Joseph S


    High level Brueckner doubles with triples correction method-based ab initio calculations have been used to investigate the nature of intramolecular hydrogen bonding and intramolecular hydrogen atom transfer in cis-malonaldehyde (MA) and its radical analogues. The radicals considered here are the ones that correspond to the homolytic cleavage of C-H bonds in cis-MA. The results suggest that cis-MA and its radical analogues, cis-MA RS , and cis-MA RA , both exist in planar geometry. The calculated intramolecular O-H⋯O=C bond in cis-MA is shorter than that in the radical analogues. The intramolecular hydrogen bond in cis-MA is stronger than in its radicals by at least 3.0 kcal/mol. The stability of a cis-malonaldehyde radical correlates with the extent of electron spin delocalization; cis-MA RA , in which the radical spin is more delocalized, is the most stable MA radical, whereas cis-MA RS , in which the radical spin is strongly localized, is the least stable radical. The natural bond orbital analysis indicates that the intramolecular hydrogen bonding (O⋯H⋯O) in cis-malonaldehyde radicals is stabilized by the interaction between the lone pair orbitals of donor oxygen and the σ * orbital of acceptor O-H bond (n → σ * OH ). The calculated barriers indicate that the intramolecular proton transfer in cis-MA involves 2.2 kcal/mol lower barrier than that in cis-MA RS .

  6. Electronic structure of the alkyne-bridged dicobalt hexacarbonyl complex Co(2) micro-C(2)H(2) (CO)(6): evidence for singlet diradical character and implications for metal-metal bonding. (United States)

    Platts, James A; Evans, Gareth J S; Coogan, Michael P; Overgaard, Jacob


    A series of ab initio calculations are presented on the alkyne-bridged dicobalt hexacarbonyl cluster Co2 micro-C2H2 (CO)6, indicating that this compound has substantial multireference character, which we interpret as evidence of singlet diradical behavior. As a result, standard theoretical methods such as restricted Hartree-Fock (RHF) or Kohn-Sham (RKS) density functional theory cannot properly describe this compound. We have therefore used complete active space (CAS) methods to explore the bonding in and spectroscopic properties of Co2 micro-C2H2 (CO)6. CAS methods identify significant population of a Co-Co antibonding orbital, along with Co-pi* back-bonding, and a relatively large singlet-triplet energy splitting. Analysis of the electron density and related quantities, such as energy densities and atomic overlaps, indicates a small but significant amount of covalent bonding between cobalt centers.

  7. Thorium–phosphorus triamidoamine complexes containing Th–P single- and multiple-bond interactions (United States)

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


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

  8. Orbital lymphoma masquerading as thyroid ophthalmopathy. (United States)

    Boyce, P J


    Lymphoid tumors are known to originate within the lacrimal gland and orbital fat. Ocular findings commonly seen are a palpable mass with proptosis and downward displacement of the globe. Graves' ophthalmopathy is the most common orbital pathology occurring in the general population. Signs and symptoms of Graves' ophthalmopathy, such as unilateral or bilateral proptosis, double vision, limitation of movement of the extraocular muscles, are not specific for this condition. A 57-year-old man came to us with a chief symptom of "eye swelling" for the last 3 years. He had been diagnosed with hyperthyroidism and had received three surgical procedures for orbital decompression. Clinical findings included limitation of upward and downward gaze, exophthalmometry readings of 30 1/2 mm O.D. and 31 mm O.S. (with a base of 112), and profound proptosis with fatty tissue prolapse. Subsequent thyroid testing revealed euthyroid status and computed tomography scan revealed orbital lymphoma. Orbital involvement from a malignant nodular histiocytic lymphoma resulted in a proptosis similar to that observed in Graves' ophthalmopathy. This very unusual presentation of orbital lymphoma mimicked Graves' disease so closely that the true cause was overlooked. This case emphasizes the need to include space-occupying lesions in the differential diagnosis of proptosis and gaze restrictions. The disease process and controversial management strategies are discussed.

  9. Man-Made Debris In and From Lunar Orbit (United States)

    Johnson, Nicholas L.; McKay, Gordon A. (Technical Monitor)


    During 1966-1976, as part of the first phase of lunar exploration, 29 manned and robotic missions placed more than 40 objects into lunar orbit. Whereas several vehicles later successfully landed on the Moon and/or returned to Earth, others were either abandoned in orbit or intentionally sent to their destruction on the lunar surface. The former now constitute a small population of lunar orbital debris; the latter, including four Lunar Orbiters and four Lunar Module ascent stages, have contributed to nearly 50 lunar sites of man's refuse. Other lunar satellites are known or suspected of having fallen from orbit. Unlike Earth satellite orbital decays and deorbits, lunar satellites impact the lunar surface unscathed by atmospheric burning or melting. Fragmentations of lunar satellites, which would produce clouds of numerous orbital debris, have not yet been detected. The return to lunar orbit in the 1990's by the Hagoromo, Hiten, Clementine, and Lunar Prospector spacecraft and plans for increased lunar exploration early in the 21st century, raise questions of how best to minimize and to dispose of lunar orbital debris. Some of the lessons learned from more than 40 years of Earth orbit exploitation can be applied to the lunar orbital environment. For the near-term, perhaps the most important of these is postmission passivation. Unique solutions, e.g., lunar equatorial dumps, may also prove attractive. However, as with Earth satellites, debris mitigation measures are most effectively adopted early in the concept and design phase, and prevention is less costly than remediation.

  10. E-Orbit Functions

    Directory of Open Access Journals (Sweden)

    Jiri Patera


    Full Text Available We review and further develop the theory of $E$-orbit functions. They are functions on the Euclidean space $E_n$ obtained from the multivariate exponential function by symmetrization by means of an even part $W_{e}$ of a Weyl group $W$, corresponding to a Coxeter-Dynkin diagram. Properties of such functions are described. They are closely related to symmetric and antisymmetric orbit functions which are received from exponential functions by symmetrization and antisymmetrization procedure by means of a Weyl group $W$. The $E$-orbit functions, determined by integral parameters, are invariant withrespect to even part $W^{aff}_{e}$ of the affine Weyl group corresponding to $W$. The $E$-orbit functions determine a symmetrized Fourier transform, where these functions serve as a kernel of the transform. They also determine a transform on a finite set of points of the fundamental domain $F^{e}$ of the group $W^{aff}_{e}$ (the discrete $E$-orbit function transform.

  11. Romanian government bond market

    Directory of Open Access Journals (Sweden)

    Cornelia POP


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

  12. Interstellar hydrogen bonding (United States)

    Etim, Emmanuel E.; Gorai, Prasanta; Das, Ankan; Chakrabarti, Sandip K.; Arunan, Elangannan


    This paper reports the first extensive study of the existence and effects of interstellar hydrogen bonding. The reactions that occur on the surface of the interstellar dust grains are the dominant processes by which interstellar molecules are formed. Water molecules constitute about 70% of the interstellar ice. These water molecules serve as the platform for hydrogen bonding. High level quantum chemical simulations for the hydrogen bond interaction between 20 interstellar molecules (known and possible) and water are carried out using different ab-intio methods. It is evident that if the formation of these species is mainly governed by the ice phase reactions, there is a direct correlation between the binding energies of these complexes and the gas phase abundances of these interstellar molecules. Interstellar hydrogen bonding may cause lower gas abundance of the complex organic molecules (COMs) at the low temperature. From these results, ketenes whose less stable isomers that are more strongly bonded to the surface of the interstellar dust grains have been observed are proposed as suitable candidates for astronomical observations.

  13. Safe and Liquid Mortgage Bonds

    DEFF Research Database (Denmark)

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

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

  14. [Secondary orbital lymphoma]. (United States)

    Basanta, I; Sevillano, C; Álvarez, M D


    A case is presented of an 85 year-old Caucasian female with lymphoma that recurred in the orbit (secondary ocular adnexal lymphoma). The orbital tumour was a diffuse large B-cell lymphoma according to the REAL classification (Revised European-American Lymphoma Classification). Orbital lymphomas are predominantly B-cell proliferations of a variety of histological types, and most are low-grade tumours. Patients are usually middle-aged or elderly, and it is slightly more common in women. A palpable mass, proptosis and blepharoptosis are the most common signs of presentation. Copyright © 2011 Sociedad Española de Oftalmología. Published by Elsevier España, S.L.U. All rights reserved.

  15. Large orbit neoclassical transport

    International Nuclear Information System (INIS)

    Lin, Z.; Tang, W.M.; Lee, W.W.


    Neoclassical transport in the presence of large ion orbits is investigated. The study is motivated by the recent experimental results that ion thermal transport levels in enhanced confinement tokamak plasmas fall below the open-quotes irreducible minimum levelclose quotes predicted by standard neoclassical theory. This apparent contradiction is resolved in the present analysis by relaxing the basic neoclassical assumption that the ions orbital excursions are much smaller than the local toroidal minor radius and the equilibrium scale lengths of the system. Analytical and simulation results are in agreement with trends from experiments. The development of a general formalism for neoclassical transport theory with finite orbit width is also discussed. copyright 1997 American Institute of Physics

  16. Stock vs. Bond Yields, and Demographic Fluctuations

    DEFF Research Database (Denmark)

    Gozluklu, Arie; Morin, Annaïg

    This paper analyzes the strong comovement between real stock and nominal bond yields at generational (low) frequencies. Life-cycle patterns in savings behavior in an overlapping generations model with cash-in-advance constraints explain this persistent comovement between financial yields. We argue...... that the slow-evolving time-series covariation due to changing population age structure accounts for the equilibrium relation between stock and bond markets. As a result, by exploiting the demographic information into distant future, the forecasting performance of evaluation models improves. Finally, using...

  17. Orbital welding technique

    International Nuclear Information System (INIS)

    Hoeschen, W.


    The TIG (Tungsten-inert gas) orbital welding technique is applied in all areas of pipe welding. The process is mainly used for austenitic and ferritic materials but also for materials like aluminium, nickel, and titanium alloys are commonly welded according to this technique. Thin-walled as well as thick-walled pipes are welded economically. The application of orbital welding is of particular interest in the area of maintenance of thick-walled pipes that is described in this article. (orig.) [de

  18. Hydrogen bonded supramolecular materials

    CERN Document Server

    Li, Zhan-Ting


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

  19. Continuing bonds and place. (United States)

    Jonsson, Annika; Walter, Tony


    Where do people feel closest to those they have lost? This article explores how continuing bonds with a deceased person can be rooted in a particular place or places. Some conceptual resources are sketched, namely continuing bonds, place attachment, ancestral places, home, reminder theory, and loss of place. The authors use these concepts to analyze interview material with seven Swedes and five Britons who often thought warmly of the deceased as residing in a particular place and often performing characteristic actions. The destruction of such a place, by contrast, could create a troubling, haunting absence, complicating the deceased's absent-presence.

  20. Mean Orbital Elements for Geosynchronous Orbit - II - Orbital inclination, longitude of ascending node, mean longitude

    Directory of Open Access Journals (Sweden)

    Kyu-Hong Choi


    Full Text Available The osculating orbital elements include the mean, secular, long period, and short period terms. The iterative algorithm used for conversion of osculating orbital elements to mean orbital elements is described. The mean orbital elements of Wc, Ws, and L are obtained.

  1. Altering intra- to inter-molecular hydrogen bonding by dimethylsulfoxide: A TDDFT study of charge transfer for coumarin 343 (United States)

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


    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.

  2. Bohr orbit theory revisited

    International Nuclear Information System (INIS)

    Harcourt, R.D.


    Bohr orbit theory is used to calculate energies for the 1S, 2P, 3D, 4F and 5G states of the helium muonic atom, when the muon is excited. These energies are close to those which have been calculated variationally by Huang (1977, Phys. Rev. A 15 1832-8). (author)

  3. Orbital Dynamics of Exomoons During Planet–Planet Scattering (United States)

    Hong, Yu-Cian; Lunine, Jonathan I.; Nicholson, Philip; Raymond, Sean N.


    Planet–planet scattering is the leading mechanism to explain the broad eccentricity distribution of observed giant exoplanets. Here we study the orbital stability of primordial giant planet moons in this scenario. We use N-body simulations including realistic oblateness and evolving spin evolution for the giant planets. We find that the vast majority (~80%–90% across all our simulations) of orbital parameter space for moons is destabilized. There is a strong radial dependence, as moons past are systematically removed. Closer-in moons on Galilean-moon-like orbits (system, be captured by another planet, be ejected but still orbiting its free-floating host planet, or survive on heliocentric orbits as "planets." The survival rate of moons increases with the host planet mass but is independent of the planet's final (post-scattering) orbits. Based on our simulations, we predict the existence of an abundant galactic population of free-floating (former) moons.

  4. Meteoroid Orbits from Observations (United States)

    Campbell-Brown, Margaret


    Millions of orbits of meteoroids have been measured over the last few decades, and they comprise the largest sample of orbits of solar system bodies which exists. The orbits of these objects can shed light on the distribution and evolution of comets and asteroids in near-Earth space (e.g. Neslusan et al. 2016). If orbits can be measured at sufficiently high resolution, individual meteoroids can be traced back to their parent bodies and, in principle, even to their ejection time (Rudawska et al. 2012). Orbits can be measured with multi-station optical observations or with radar observations.The most fundamental measured quantities are the speed of the meteor and the two angles of the radiant, or point in the sky from which the meteor appears to come. There are many methods used to determine these from observations, but not all produce the most accurate results (Egal et al. 2017). These three measured quantities, along with the time and location of the observation, are sufficient to obtain an orbit (see, e.g., Clark & Wiegert 2011), but the measurements must be corrected for the deceleration of the meteoroid in the atmosphere before it was detected, the rotation of the Earth, and the gravitational attraction of the Earth (including higher order moments if great precision is necessary).Once meteor orbits have been determined, studies of the age and origin of meteor showers (Bruzzone et al., 2015), the parent bodies of sporadic sources (Pokorny et al. 2014), and the dynamics of the meteoroid complex as a whole can be constrained.Bruzzone, J. S., Brown, P., Weryk, R., Campbell-Brown, M., 2015. MNRAS 446, 1625.Clark, D., Wiegert, P., 2011. M&PS 46, 1217.Egal, A., Gural, P., Vaubaillon, J., Colas, F., Thuillot, W., 2017. Icarus 294, 43.Neslusan, L., Vaubaillon, J., Hajdukova, M., 2016. A&A 589, id.A100.Pokorny, P., Vokrouhlicky, D., Nesvorny, D., Campbell-Brown, M., Brown, P., 2014. ApJ 789, id.25.Rudawska, R., Vaubaillon, J., Atreya, P., 2012. A&A 541, id.A2

  5. Orbital and conunctival lymphoma treatment and prognosis

    International Nuclear Information System (INIS)

    Bessell, E.M.; Henk, J.M.; Whitelocke, R.A.F.; Wright, J.E.


    115 patients with lymphoid tumours presenting in the orbit were seen between 1970 and 1984. The histological types were high-grade malignant lymphoma - 18, low-grade malignant lymphoma - 43, and indeterminate lymphocytic lesions - 54. Eighteen patients were found to have disseminated lymphoma at presentation. The majority of the patients received radiotherapy to the orbit; local control was achieved in all cases and the ocular morbidity from radiotherapy was low with 11 patients developing lens opacities and 5 a dry eye. Survival of patients with stage I low-grade lymphoma adn indeterminate lymphocytic lesions was similar to that of a normal population of the same age distribution. The clinic features and dissemination pattern of the low-grade malignant lymphomata and the indeterminate lymphocytic lesions were identical, suggesting that most, if not all, lymphoid masses presenting in the orbit are neoplastic rather than reactive in nature. 28 refs.; 4 figs.; 5 tabs

  6. Orbital and conunctival lymphoma treatment and prognosis

    Energy Technology Data Exchange (ETDEWEB)

    Bessell, E M; Henk, J M; Whitelocke, R A.F.; Wright, J E


    115 patients with lymphoid tumours presenting in the orbit were seen between 1970 and 1984. The histological types were high-grade malignant lymphoma - 18, low-grade malignant lymphoma - 43, and indeterminate lymphocytic lesions - 54. Eighteen patients were found to have disseminated lymphoma at presentation. The majority of the patients received radiotherapy to the orbit; local control was achieved in all cases and the ocular morbidity from radiotherapy was low with 11 patients developing lens opacities and 5 a dry eye. Survival of patients with stage I low-grade lymphoma adn indeterminate lymphocytic lesions was similar to that of a normal population of the same age distribution. The clinic features and dissemination pattern of the low-grade malignant lymphomata and the indeterminate lymphocytic lesions were identical, suggesting that most, if not all, lymphoid masses presenting in the orbit are neoplastic rather than reactive in nature. 28 refs.; 4 figs.; 5 tabs.

  7. Integration of European Bond Markets

    DEFF Research Database (Denmark)

    Christiansen, Charlotte


    I investigate the time variation in the integration of EU government bond markets. The integration is measured by the explanatory power of European factor portfolios for the individual bond markets for each year. The integration of the government bond markets is stronger for EMU than non-EMU memb......I investigate the time variation in the integration of EU government bond markets. The integration is measured by the explanatory power of European factor portfolios for the individual bond markets for each year. The integration of the government bond markets is stronger for EMU than non...

  8. Amalgam shear bond strength to dentin using different bonding agents. (United States)

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


    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.

  9. Convertible bond valuation focusing on Chinese convertible bond market


    Yang, Ke


    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-...

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

    Directory of Open Access Journals (Sweden)

    Mehdi Ravadgar


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

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

    Directory of Open Access Journals (Sweden)

    Mehdi Ravadgar


    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.

  12. Local orbitals by minimizing powers of the orbital variance

    DEFF Research Database (Denmark)

    Jansik, Branislav; Høst, Stinne; Kristensen, Kasper


    's correlation consistent basis sets, it is seen that for larger penalties, the virtual orbitals become more local than the occupied ones. We also show that the local virtual HF orbitals are significantly more local than the redundant projected atomic orbitals, which often have been used to span the virtual...

  13. Why are Hydrogen Bonds Directional?

    Indian Academy of Sciences (India)

    century and most chemists appear to think of 'chemi- cal bond' as ..... These complexes, in their global min- ima, have ... taneously act as hydrogen bond donor and acceptor displaying ... also has a local minimum, which is linear and similar to.

  14. GOC: General Orbit Code

    International Nuclear Information System (INIS)

    Maddox, L.B.; McNeilly, G.S.


    GOC (General Orbit Code) is a versatile program which will perform a variety of calculations relevant to isochronous cyclotron design studies. In addition to the usual calculations of interest (e.g., equilibrium and accelerated orbits, focusing frequencies, field isochronization, etc.), GOC has a number of options to calculate injections with a charge change. GOC provides both printed and plotted output, and will follow groups of particles to allow determination of finite-beam properties. An interactive PDP-10 program called GIP, which prepares input data for GOC, is available. GIP is a very easy and convenient way to prepare complicated input data for GOC. Enclosed with this report are several microfiche containing source listings of GOC and other related routines and the printed output from a multiple-option GOC run

  15. Bond yield curve construction

    Directory of Open Access Journals (Sweden)

    Kožul Nataša


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

  16. The coevolution of long-term pair bonds and cooperation. (United States)

    Song, Z; Feldman, M W


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

  17. Corporate Hybrid Bonds


    Ahlberg, Johan; Jansson, Anton


    Hybrid securities do not constitute a new phenomenon in the Swedish capital markets. Most commonly, hybrids issued by Swedish real estate companies in recent years are preference shares. Corporate hybrid bonds on the other hand may be considered as somewhat of a new-born child in the family of hybrid instruments. These do, as all other hybrid securities, share some equity-like and some debt-like characteristics. Nevertheless, since 2013 the interest for the instrument has grown rapidly and ha...

  18. Hybrid Cat Bonds


    Barrieu, Pauline; Louberge, Henri


    Natural catastrophes attract regularly the attention of media and have become a source of public concern. From a financial viewpoint, natural catastrophes represent idiosyncratic risks, diversifiable at the world level. But for reasons analyzed in this paper reinsurance markets are unable to cope with this risk completely. Insurance-linked securities, such as cat bonds, have been issued to complete the international risk transfer process, but their development is disappointing so far. This pa...

  19. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)


    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

  20. Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

    International Nuclear Information System (INIS)

    Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli


    Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O"2"− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"3-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent insight into the

  1. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte

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

  2. 46 CFR Sec. 10 - Bonds. (United States)


    ... REPAIRS UNDER NATIONAL SHIPPING AUTHORITY MASTER LUMP SUM REPAIR CONTRACT-NSA-LUMPSUMREP Sec. 10 Bonds. (a... awarded work and the furnishing of the performance and payment bonds required by Article 14 of the NSA... of the NSA-LUMPSUMREP Contract, the standard form of individual performance bond (Standard Form 25...

  3. Orbiter OMS and RCS technology (United States)

    Boudreaux, R. A.


    Orbiter Orbital Maneuver Subsystem (OMS) and Reaction Control Subsystem (RCS) tankage has proved to be highly successful in shuttle flights on-orbit propellant transfer tests were done. Tank qualification tests along with flight demonstrations were carried out future uses of storable propellants are cited.

  4. Hindered Csbnd N bond rotation in triazinyl dithiocarbamates (United States)

    Jung, Taesub; Do, Hee-Jin; Son, Jongwoo; Song, Jae Hee; Cha, Wansik; Kim, Yeong-Joon; Lee, Kyung-Koo; Kwak, Kyungwon


    The substituent and solvent effects on the rotation around a Csbnd N amide bond were studied for a series of triazine dibenzylcarbamodithioates. The Gibbs free energies (ΔG‡) were measured to be 16-18 kcal/mol in DMSO-d6 and toluene-d8 using variable-temperature nuclear magnetic resonance (VT-1H NMR) spectroscopy. Density functional theory (DFT) calculations reproduced the experimental observations with various substituents, as well as solvents. From the detailed analysis of the DFT results, we found that the electron donating dibenzyl amine group increased the electron population on the triazinyl ring, which decreased the rotational barrier of the Csbnd N bond in the dithiocarbamate group attached to the triazinyl ring. The higher electron population on the triazine moiety stabilizes the partial double bond character of the Ssbnd C bond, which competitively excludes the double bond character of the Csbnd N bond. Therefore, the rotational dynamics of the Csbnd N bond in dithiocarbamates can be a sensitive probe to small differences in the electron population of substituents on sulfur.

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

    CERN Document Server

    Brown, I David


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

  6. Synthesis, Crystal Structure, and Chemical-Bonding Analysis of BaZn(NCN2

    Directory of Open Access Journals (Sweden)

    Alex J. Corkett


    Full Text Available The ternary carbodiimide BaZn(NCN2 was prepared by a solid-state metathesis reaction between BaF2, ZnF2, and Li2NCN in a 1:1:2 molar ratio, and its crystal structure was determined from Rietveld refinement of X-ray data. BaZn(NCN2 represents the aristotype of the LiBa2Al(NCN4 structure which is unique to carbodiimide/cyanamide chemistry and is well regarded as being constructed from ZnN4 tetrahedra, sharing edges and vertices through NCN2− units to form corrugated layers with Ba2+ in the interlayer voids. Structural anomalies in the shape of the cyanamide units are addressed via IR spectrometry and DFT calculations, which suggest the presence of slightly bent N=C=N2− carbodiimide units with C2v symmetry. Moreover, chemical-bonding analysis within the framework of crystal orbital Hamilton population (COHP reveals striking similarities between the bonding interactions in BaZn(NCN2 and SrZn(NCN2 despite their contrasting crystal structures. BaZn(NCN2 is only the second example of a ternary post-transition metal carbodiimide, and its realization paves the way for the preparation of analogues featuring divalent transition metals at the tetrahedral Zn2+ site.

  7. Mechanical properties and chemical bonding of the Os–B system: A first-principles study

    International Nuclear Information System (INIS)

    Ji Zongwei; Hu Chaohao; Wang Dianhui; Zhong Yan; Yang Jiong; Zhang Wenqing; Zhou Huaiying


    The mechanical properties of Os–B compounds containing different boron contents have been investigated systemically by first-principles calculations. Two previously unreported crystal structures of Os 2 B 5 and OsB 3 , crystallizing in space groups R3m and P-6m2 respectively, are determined using the ab initio evolutionary structure prediction. The calculated elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and hardness for Os–B compounds are in good agreement with the available experimental values. Our results show that the hardness of osmium borides increases with increasing boron content. Os 2 B 5 and OsB 3 , with hardnesses of 34.4 and 36.9 GPa respectively, can almost be considered as potential superhard materials. Further analyses on density of states, crystal orbital Hamilton population, and electron localization function demonstrate that the electronic structure of Os–B compounds is directly responsible for their particular mechanical properties. High hardness in Os 2 B 5 and OsB 3 is mainly attributed to the occurrence of strong B–B covalent bonds and the disappearance of some ductile Os–Os metallic bonds.

  8. Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru Nanoparticles. (United States)

    Foppa, Lucas; Copéret, Christophe; Comas-Vives, Aleix


    Carbon monoxide is a ubiquitous molecule, a key feedstock and intermediate in chemical processes. Its adsorption and activation, typically carried out on metallic nanoparticles (NPs), are strongly dependent on the particle size. In particular, small NPs, which in principle contain more corner and step-edge atoms, are surprisingly less reactive than larger ones. Hereby, first-principles calculations on explicit Ru NP models (1-2 nm) show that both small and large NPs can present step-edge sites (e.g., B 5 and B 6 sites). However, such sites display strong particle-size-dependent reactivity because of very subtle differences in local chemical bonding. State-of-the-art crystal orbital Hamilton population analysis allows a detailed molecular orbital picture of adsorbed CO on step-edges, which can be classified as flat (η 1 coordination) and concave (η 2 coordination) sites. Our analysis shows that the CO π-metal d π hybrid band responsible for the electron back-donation is better represented by an oxygen lone pair on flat sites, whereas it is delocalized on both C and O atoms on concave sites, increasing the back-bonding on these sites compared to flat step-edges or low-index surface sites. The bonding analysis also rationalizes why CO cleavage is easier on step-edge sites of large NPs compared to small ones irrespective of the site geometry. The lower reactivity of small NPs is due to the smaller extent of the Ru-O interaction in the η 2 adsorption mode, which destabilizes the η 2 transition-state structure for CO direct cleavage. Our findings provide a molecular understanding of the reactivity of CO on NPs, which is consistent with the observed particle size effect.

  9. Additional disulfide bonds in insulin

    DEFF Research Database (Denmark)

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


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

  10. Designing high-Performance layered thermoelectric materials through orbital engineering

    DEFF Research Database (Denmark)

    Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.


    Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited...... insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach...... naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth...

  11. Orbit Propagation and Determination of Low Earth Orbit Satellites

    Directory of Open Access Journals (Sweden)

    Ho-Nien Shou


    Full Text Available This paper represents orbit propagation and determination of low Earth orbit (LEO satellites. Satellite global positioning system (GPS configured receiver provides position and velocity measures by navigating filter to get the coordinates of the orbit propagation (OP. The main contradictions in real-time orbit which is determined by the problem are orbit positioning accuracy and the amount of calculating two indicators. This paper is dedicated to solving the problem of tradeoffs. To plan to use a nonlinear filtering method for immediate orbit tasks requires more precise satellite orbit state parameters in a short time. Although the traditional extended Kalman filter (EKF method is widely used, its linear approximation of the drawbacks in dealing with nonlinear problems was especially evident, without compromising Kalman filter (unscented Kalman Filter, UKF. As a new nonlinear estimation method, it is measured at the estimated measurements on more and more applications. This paper will be the first study on UKF microsatellites in LEO orbit in real time, trying to explore the real-time precision orbit determination techniques. Through the preliminary simulation results, they show that, based on orbit mission requirements and conditions using UKF, they can satisfy the positioning accuracy and compute two indicators.

  12. Covalent bonding and band-gap formation in ternary transition-metal di-aluminides: Al4MnCo and related compounds

    International Nuclear Information System (INIS)

    Krajci, M.; Hafner, J.


    In this paper we extend our previous study of the electronic structure of and bonding mechanism in transition-metal (TM) di-aluminides to ternary systems. We have studied the character of the bonding in Al 4 MnCo and related TM di-aluminides in the C11 b (MoSi 2 ) and C54 (TiSi 2 ) crystal structures. A peculiar feature of the electronic structure of these TM di-aluminides is the existence of a semiconducting gap at the Fermi level. In our previous work we predicted a gap in Al 2 TM compounds where the TM atoms have eight valence electrons. Here we demonstrate that the semiconducting gap does not disappear if the TM sites are occupied by two different TMs, provided that the electron-per-atom ratio is conserved. Such a replacement substantially increases the class of possibly semiconducting TM di-aluminides. Substitution for 3d TMs of 4d or 5d TMs enhances the width of the gap. From the analysis of the charge density distribution and the crystal orbital overlap population, we conclude that the bonding between atoms has dominantly covalent character. This is confirmed not only by the enhanced charge density halfway between atoms, but also by the clear bonding-antibonding splitting of the electronic states. If the gaps between split states that correspond to all bonding configurations in the crystal have a common overlap at the Fermi level, the intermetallic compound becomes a semiconductor. However, the results of the total-energy calculations suggest that the existence of a band gap does not necessarily imply a stable structure. Strong covalent bonds can exist also in Al-TM structures where no band gap is observed. (author)

  13. Small Aerostationary Telecommunications Orbiter Concept for Mars in the 2020s (United States)

    Lock, Robert E.; Edwards, Charles D., Jr.; Nicholas, Austin; Woolley, Ryan; Bell, David J.


    Current Mars science orbiters carry UHF proximity payloads to provide limited access and data services to landers and rovers on Mars surface. In the era of human spaceflight to Mars, very high rate and reliable relay services will be needed to serve a large number of supporting vehicles, habitats, and orbiters, as well as astronaut EVAs. These will likely be provided by a robust network of orbiting assets in very high orbits, such as areostationary orbits. In the decade leading to that era, telecommunications orbits can be operated at areostationary orbit that can support a significant population of robotic precursor missions and build the network capabilities needed for the human spaceflight era. Telecommunications orbiters of modest size and cost, delivered by Solar Electric Propulsion to areostationary orbit, can provide continuous access at very high data rates to users on the surface and in Mars orbit.In the era of human spaceflight to Mars very high rate andreliable relay services will be needed to serve a largenumber of supporting vehicles, habitats, and orbiters, aswell as astronaut EVAs. These could be provided by arobust network of orbiting assets in very high orbits. In thedecade leading to that era, telecommunications orbiterscould be operated at areostationary orbit that could support asignificant population of robotic precursor missions andbuild the network capabilities needed for the humanspaceflight era. These orbiters could demonstrate thecapabilities and services needed for the future but withoutthe high bandwidth and high reliability requirements neededfor human spaceflight.Telecommunications orbiters of modest size and cost,delivered by Solar Electric Propulsion to areostationaryorbit, could provide continuous access at very high datarates to users on the surface and in Mars orbit. Twoexamples highlighting the wide variety of orbiter deliveryand configuration options were shown that could providehigh-performance service to users.

  14. Low energy plasma observations at synchronous orbit

    International Nuclear Information System (INIS)

    Reasoner, D.L.; Lennartsson, W.


    The University of California at San Diego Auroral Particles Experiment on the ATS-6 Satellite in synchronous orbit has detected a low-energy plasma population which is separate and distinct from both the ring current and plasma sheet populations. These observations suggest that this plasma is the outer zone of the plasmasphere. During magnetically active periods, this low energy plasma is often observed flowing sunward. In the dusk sector, enhanced plasma flow is often observed for 1-2 hours prior to the onset of a substorm-associated particle injection. (author)

  15. Chemical bonding in view of electron charge density and kinetic energy density descriptors. (United States)

    Jacobsen, Heiko


    Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. 2008 Wiley Periodicals, Inc.

  16. Covalent bonding in heavy metal oxides

    Energy Technology Data Exchange (ETDEWEB)

    Bagus, Paul S.; Nelin, Connie J.; Hrovat, Dave A.; Ilton, Eugene S.


    Novel theoretical methods were used to quantify the magnitude and the energetic contributions of 4f/5f-O2p and 5d/6d-O2p interactions to covalent bonding in lanthanide and actinide oxides. Although many analyses have neglected the involvement of the frontier d orbitals, the present study shows that f and d covalency are of comparable importance. Two trends are identified. As is expected, the covalent mixing is larger when the nominal oxidation state is higher. More subtly, the importance of the nf covalent mixing decreases sharply relative to (n+1)d as the nf occupation increases. Atomic properties of the metal cations that drive these trends are identified.

  17. Hypovalency--a kinetic-energy density description of a 4c-2e bond. (United States)

    Jacobsen, Heiko


    A bond descriptor based on the kinetic energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in electron deficient multi-center bonds. The boranes B(2)H(6), B(4)H(4), B(4)H(10), [B(6)H(6)](2-), and [B(6)H(7)](-) serve as prototypical examples of hypovalent 3c-2e and 4c-2e bonding. The kinetic energy density is derived from a set of Kohn-Sham orbitals obtained from pure density functional calculations (PBE/TZVP), and the topology of LOL is analyzed in terms of (3,-3) attractors (Gamma). The B-B-B and B-H-B 3c-2e, and the B-B-H-B 4c-2e bonding situations are defined by their own characteristic LOL profiles. The presence of one attractor in relation to the three or four atoms that are engaged in electron deficient bonding provides sufficient indication of the type of 3c-2e or 4c-2e bond present. For the 4c-2e bond in [B(6)H(7)](-) the LOL analysis is compared to results from an experimental QTAIM study.

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

    International Nuclear Information System (INIS)

    Oliveira, Boaz G.


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


    African Journals Online (AJOL)

    melanoma.[2] Racial differences exist, and the nonwhite population ... from homogenous black population, hence this report of a 25-year-old ... malignancy, but early diagnosis, referral, and treatment might reduce the mortality. Declaration of patient consent. The authors certify that they have obtained all appropriate patient.

  20. A Typical Presentation of Orbital Pseudotumor Mimicking Orbital Cellulitis

    Directory of Open Access Journals (Sweden)

    J. Ayatollahi


    Full Text Available Introduction: Orbital pseudotumor, also known as idiopathic orbital inflammatory syndrome (IOIS, is a benign, non- infective inflammatory condition of the orbit without identifiable local or systemic causes. The disease may mimics a variety of pathologic conditions. We pre-sent a case of pseudotumor observed in a patient admitted under the name of orbital celluli-ties. Case Report: A 26-year-old woman reffered to our hospital with the history of left ocular pain and headache 2 days before her visit.. Ophthalmological examination of the patient was normal except for the redness and lid edema, mild chemosis and conjunctival injection. Gen-eral assessment was normal but a low grade fever was observed. She was hospitalized as an orbital cellulitis patient. She was treated with intravenous antibiotics. On the third day , sud-denly diplopia, proptosis in her left eye and ocular pain in her right side appeared. MRI re-vealed bilateral enlargement of extraocular muscles. Diagnosis of orbital pseudotumor was made and the patient was treated with oral steroid.She responded promptly to the treatment. Antibiotics were discontinued and steroid was tapered in one month period under close fol-low up. Conclusion: The clinical features of orbital pseudotumor vary widely . Orbital pseudotumor and orbital cellulitis can occasionally demonstrate overlapping features.. Despite complete physical examination and appropriate imaging, sometimes correct diagnosis of the disease would be difficult (Sci J Hamadan Univ Med Sci 2013; 20 (3:256-259

  1. Real-space mapping of electronic orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Löffler, Stefan, E-mail: [Department for Materials Science and Engineering, McMaster University, 1280 Main Street West, L8S 4M1 Hamilton, Ontario (Canada); University Service Centre for Transmission Electron Microscopy, TU Vienna, Wiedner Hauptstraße 8-10/E057B, 1040 Wien (Austria); Institute for Solid State Physics, TU Vienna, Wiedner Hauptstraße 8-10/E138, 1040 Wien (Austria); Bugnet, Matthieu; Gauquelin, Nicolas [Department for Materials Science and Engineering, McMaster University, 1280 Main Street West, L8S 4M1 Hamilton, Ontario (Canada); Lazar, Sorin [FEI Electron Optics, Achtseweg Noord 5, 5651 GG Eindhoven (Netherlands); Assmann, Elias; Held, Karsten [Institute for Solid State Physics, TU Vienna, Wiedner Hauptstraße 8-10/E138, 1040 Wien (Austria); Botton, Gianluigi A. [Department for Materials Science and Engineering, McMaster University, 1280 Main Street West, L8S 4M1 Hamilton, Ontario (Canada); Schattschneider, Peter [University Service Centre for Transmission Electron Microscopy, TU Vienna, Wiedner Hauptstraße 8-10/E057B, 1040 Wien (Austria); Institute for Solid State Physics, TU Vienna, Wiedner Hauptstraße 8-10/E138, 1040 Wien (Austria)


    Highlights: • Electronic orbitals in Rutile are mapped using STEM-EELS. • Inelastic scattering simulations are performed for the experimental conditions. • The experiments and the simulations are found to be in excellent agreement. - Abstract: Electronic states are responsible for most material properties, including chemical bonds, electrical and thermal conductivity, as well as optical and magnetic properties. Experimentally, however, they remain mostly elusive. Here, we report the real-space mapping of selected transitions between p and d states on the Ångström scale in bulk rutile (TiO{sub 2}) using electron energy-loss spectrometry (EELS), revealing information on individual bonds between atoms. On the one hand, this enables the experimental verification of theoretical predictions about electronic states. On the other hand, it paves the way for directly investigating electronic states under conditions that are at the limit of the current capabilities of numerical simulations such as, e.g., the electronic states at defects, interfaces, and quantum dots.

  2. Fatigue aging of adhesive bonds

    International Nuclear Information System (INIS)

    DeLollis, N.J.


    A year long study has been made of the effect of fatigue on the bond between two epoxy encapsulant formulations and a fused alumina disc. The variables studied included isothermal aging at temperatures up to and including the cure temperature and cyclic thermal aging from +74 to -54 0 C. The encapsulants were glass microballoon filled epoxies differing only in curing agents. One was cured with an aromatic amine eutectic (Shell Curing Agent Z). The other was cured with diethanolamine. The Z cured encapsulant bond failed completely at the bond interface with little or no aging; infrared evidence indicated a soluble interlayer as a possible cause of failure. The diethanolamine cured encapsulant survived a year of isothermal aging with little or no evidence of bond degradation. Cyclic thermal aging resulted in gradual bond failure with time. An extrapolation of the cyclic aging data indicates that the stresses induced by thermal cycling would result in complete bond failure in about 1200 days

  3. Orbital preservation in a maxillectomy

    Energy Technology Data Exchange (ETDEWEB)

    Tanaka, Katsuhiko; Nishikawa, Hitomi; Kumagai, Masahiko; Dosaka, Yoshihiro; Kuroda, Toru; Atago, Yoshihiro; Nishio, Masamichi [Sapporo National Hospital (Japan)


    In the past 9 years, 38 patients of the maxillary cancer were treated by a combination of radiation and surgery. Sixteen patients showed the orbital involvement as confirmed by a CT scan and/or MRI. An orbital excenteration was necessary in 6 patients, due mainly to deep intraorbital invasion, while in 10, the orbital contents were preserved despite the involvement of the orbital capsule. The local rate of the orbital region in the latter patients evaluated at 48 months after the initial surgery was 44%. For the treatment of the recurrence at the orbital capsule. The application of gold grain (Au{sup 198}) thus appeared to be a useful tool for further preserving the eye. (author)

  4. Orbital preservation in a maxillectomy

    International Nuclear Information System (INIS)

    Tanaka, Katsuhiko; Nishikawa, Hitomi; Kumagai, Masahiko; Dosaka, Yoshihiro; Kuroda, Toru; Atago, Yoshihiro; Nishio, Masamichi


    In the past 9 years, 38 patients of the maxillary cancer were treated by a combination of radiation and surgery. Sixteen patients showed the orbital involvement as confirmed by a CT scan and/or MRI. An orbital excenteration was necessary in 6 patients, due mainly to deep intraorbital invasion, while in 10, the orbital contents were preserved despite the involvement of the orbital capsule. The local rate of the orbital region in the latter patients evaluated at 48 months after the initial surgery was 44%. For the treatment of the recurrence at the orbital capsule. The application of gold grain (Au 198 ) thus appeared to be a useful tool for further preserving the eye. (author)

  5. Characterizing the Survey Strategy and Initial Orbit Determination Abilities of the NASA MCAT Telescope for Geosynchronous Orbital Debris Environmental Studies (United States)

    Frith, James; Barker, Ed; Cowardin, Heather; Buckalew, Brent; Anz-Meado, Phillip; Lederer, Susan


    The NASA Orbital Debris Program Office (ODPO) recently commissioned the Meter Class Autonomous Telescope (MCAT) on Ascension Island with the primary goal of obtaining population statistics of the geosynchronous (GEO) orbital debris environment. To help facilitate this, studies have been conducted using MCAT's known and projected capabilities to estimate the accuracy and timeliness in which it can survey the GEO environment. A simulated GEO debris population is created and sampled at various cadences and run through the Constrained Admissible Region Multi Hypotheses Filter (CAR-MHF). The orbits computed from the results are then compared to the simulated data to assess MCAT's ability to determine accurately the orbits of debris at various sample rates. Additionally, estimates of the rate at which MCAT will be able produce a complete GEO survey are presented using collected weather data and the proposed observation data collection cadence. The specific methods and results are presented here.

  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. Composite interlayer for diffusion bonding

    International Nuclear Information System (INIS)


    A ductile interlayer is described, which is useful for transient liquid phase diffusion bonding of metallic articles; the interlayer consisting of a melting point depressant and a plurality of ductile lamellae which are free from carbides, aluminides and borides. The composition and fabrication of the lamellae, and the process for bonding the metallic articles, depend on the composition of the metals to be bonded, and are exemplified in the specification. (U.K.)

  8. Exploratory orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.


    Unlike the other documents in these proceedings, this paper is neither a scientific nor a technical report. It is, rather, a short personal essay which attempts to describe an Exploratory Orbit Analysis (EOA) environment. Analyzing the behavior of a four or six dimensional nonlinear dynamical system is at least as difficult as analyzing events in high-energy collisions; the consequences of doing it badly, or slowly, would be at least as devastating; and yet the level of effort and expenditure invested in the latter, the very attention paid to it by physicists at large, must be two orders of magnitude greater than that given to the former. It is difficult to choose the model which best explains the behavior of a physical device if one does not first understand the behavior of the available models. The time is ripe for the development of a functioning EOA environment, which I will try to describe in this paper to help us achieve this goal

  9. Orbiting radiation stars

    International Nuclear Information System (INIS)

    Foster, Dean P; Langford, John; Perez-Giz, Gabe


    We study a spherically symmetric solution to the Einstein equations in which the source, which we call an orbiting radiation star (OR-star), is a compact object consisting of freely falling null particles. The solution avoids quantum scale regimes and hence neither relies upon nor ignores the interaction of quantum mechanics and gravitation. The OR-star spacetime exhibits a deep gravitational well yet remains singularity free. In fact, it is geometrically flat in the vicinity of the origin, with the flat region being of any desirable scale. The solution is observationally distinct from a black hole because a photon from infinity aimed at an OR-star escapes to infinity with a time delay. (paper)

  10. Exploratory orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.


    Unlike the other documents in these proceedings, this paper is neither a scientific nor a technical report. It is, rather, a short personal essay which attempts to describe an Exploratory Orbit Analysis (EOA) environment. Analyzing the behavior of a four or six dimensional nonlinear dynamical system is at least as difficult as analyzing events in high-energy collisions; the consequences of doing it badly, or slowly, would be at least as devastating; and yet the level of effort and expenditure invested in the latter, the very attention paid to it by physicists at large, must be two orders of magnitude greater than that given to the former. It is difficult to choose the model which best explains the behavior of a physical device if one does not first understand the behavior of the available models. The time is ripe for the development of a functioning EOA environment, which I will try to describe in this paper to help us achieve this goal.

  11. Orbital Eccrine Hidrocystoma

    Directory of Open Access Journals (Sweden)

    Deniz Marangoz


    Full Text Available A 29-year-old female patient presented with a painless mass on her upper eyelid medially. She noticed the mass 4 years earlier and it had increased in size over time. She had no diplopia, eyelid swelling, skin lesion overlying the mass, or visual disturbances. On ocular examination, eye movements and funduscopy were normal. The mass was movable and painless with palpation. Magnetic resonance imaging with contrast showed a 12x8x7 mm well-circumscribed cystic lesion with no contrast dye appearance. Surgical removal was performed delicately and no capsular rupture occured. Pathological examination revealed an eccrine hidrocystoma. Our aim is to underline that eccrine hidrocystoma should be included in differential diagnosis of orbital masses.

  12. Solitonic natural orbitals (United States)

    Cioslowski, Jerzy


    The dependence of the natural amplitudes of the harmonium atom in its ground state on the confinement strength ω is thoroughly investigated. A combination of rigorous analysis and extensive, highly accurate numerical calculations reveals the presence of only one positive-valued natural amplitude ("the normal sign pattern") for all ω ≥1/2 . More importantly, it is shown that unusual, weakly occupied natural orbitals (NOs) corresponding to additional positive-valued natural amplitudes emerge upon sufficient weakening of the confinement. These solitonic NOs, whose shapes remain almost invariant as their radial positions drift toward infinity upon the critical values of ω being approached from below, exhibit strong radial localization. Their asymptotic properties are extracted from the numerical data and their relevance to calculations on fully Coulombic systems is discussed.


    International Nuclear Information System (INIS)

    Greenstreet, S.; Gladman, B.; Ngo, H.; Granvik, M.; Larson, S.


    While computing an improved near-Earth object (NEO) steady-state orbital distribution model, we discovered in the numerical integrations the unexpected production of retrograde orbits for asteroids that had originally exited from the accepted main-belt source regions. Our model indicates that ∼0.1% (a factor of two uncertainty) of the steady-state NEO population (perihelion q < 1.3 AU) is on retrograde orbits. These rare outcomes typically happen when asteroid orbits flip to a retrograde configuration while in the 3:1 mean-motion resonance with Jupiter and then live for ∼0.001 to 100 Myr. The model predicts, given the estimated near-Earth asteroid (NEA) population, that a few retrograde 0.1-1 km NEAs should exist. Currently, there are two known MPC NEOs with asteroidal designations on retrograde orbits which we therefore claim could be escaped asteroids instead of devolatilized comets. This retrograde NEA population may also answer a long-standing question in the meteoritical literature regarding the origin of high-strength, high-velocity meteoroids on retrograde orbits.

  14. Wafer bonding applications and technology

    CERN Document Server

    Gösele, Ulrich


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

  15. A simplified indirect bonding technique

    Directory of Open Access Journals (Sweden)

    Radha Katiyar


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

  16. Stellar orbits around Sgr A*

    International Nuclear Information System (INIS)

    Trippe, S; Gillessen, S; Ott, T; Eisenhauer, F; Paumard, T; Martins, F; Genzel, R; Schoedel, R; Eckart, A; Alexander, T


    In this article we present and discuss the latest results from the observations of stars (''S-stars'') orbiting Sgr A* . With improving data quality the number of observed S-stars has increased substantially in the last years. The combination of radial velocity and proper motion information allows an ever more precise determination of orbital parameters and of the mass of and the distance to the supermassive black hole in the centre of the Milky Way. Additionally, the orbital solutions allow us to verify an agreement between the NIR source Sgr A* and the dynamical centre of the stellar orbits to within 2 mas

  17. Accelerated testing for synchronous orbits (United States)

    Mcdermott, P.


    Degradation of batteries during synchronous orbits is analyzed. Discharge and recharge rates are evaluated. The functional relationship between charge rate and degradation is mathematically determined.

  18. The conservation of orbital symmetry

    CERN Document Server

    Woodward, R B


    The Conservation of Orbital Symmetry examines the principle of conservation of orbital symmetry and its use. The central content of the principle was that reactions occur readily when there is congruence between orbital symmetry characteristics of reactants and products, and only with difficulty when that congruence does not obtain-or to put it more succinctly, orbital symmetry is conserved in concerted reaction. This principle is expected to endure, whatever the language in which it may be couched, or whatever greater precision may be developed in its application and extension. The book ope

  19. Human Bond Communication

    DEFF Research Database (Denmark)

    Prasad, Ramjee


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

  20. Carbon K-edge X-ray absorption spectroscopy and time-dependent density functional theory examination of metal-carbon bonding in metallocene dichlorides. (United States)

    Minasian, Stefan G; Keith, Jason M; Batista, Enrique R; Boland, Kevin S; Kozimor, Stosh A; Martin, Richard L; Shuh, David K; Tyliszczak, Tolek; Vernon, Louis J


    Metal-carbon covalence in (C5H5)2MCl2 (M = Ti, Zr, Hf) has been evaluated using carbon K-edge X-ray absorption spectroscopy (XAS) as well as ground-state and time-dependent hybrid density functional theory (DFT and TDDFT). Differences in orbital mixing were determined experimentally using transmission XAS of thin crystalline material with a scanning transmission X-ray microscope (STXM). Moving down the periodic table (Ti to Hf) has a marked effect on the experimental transition intensities associated with the low-lying antibonding 1a1* and 1b2* orbitals. The peak intensities, which are directly related to the M-(C5H5) orbital mixing coefficients, increase from 0.08(1) and 0.26(3) for (C5H5)2TiCl2 to 0.31(3) and 0.75(8) for (C5H5)2ZrCl2, and finally to 0.54(5) and 0.83(8) for (C5H5)2HfCl2. The experimental trend toward increased peak intensity for transitions associated with 1a1* and 1b2* orbitals agrees with the calculated TDDFT oscillator strengths [0.10 and 0.21, (C5H5)2TiCl2; 0.21 and 0.73, (C5H5)2ZrCl2; 0.35 and 0.69, (C5H5)2HfCl2] and with the amount of C 2p character obtained from the Mulliken populations for the antibonding 1a1* and 1b2* orbitals [8.2 and 23.4%, (C5H5)2TiCl2; 15.3 and 39.7%, (C5H5)2ZrCl2; 20.1 and 50.9%, (C5H5)2HfCl2]. The excellent agreement between experiment, theory, and recent Cl K-edge XAS and DFT measurements shows that C 2p orbital mixing is enhanced for the diffuse Hf (5d) and Zr (4d) atomic orbitals in relation to the more localized Ti (3d) orbitals. These results provide insight into how changes in M-Cl orbital mixing within the metallocene wedge are correlated with periodic trends in covalent bonding between the metal and the cyclopentadienide ancillary ligands.

  1. 30 CFR 281.33 - Bonds and bonding requirements. (United States)


    ... 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...

  2. NASA's New Orbital Debris Engineering Model, ORDEM2010 (United States)

    Krisko, Paula H.


    This paper describes the functionality and use of ORDEM2010, which replaces ORDEM2000, as the NASA Orbital Debris Program Office (ODPO) debris engineering model. Like its predecessor, ORDEM2010 serves the ODPO mission of providing spacecraft designers/operators and debris observers with a publicly available model to calculate orbital debris flux by current-state-of-knowledge methods. The key advance in ORDEM2010 is the input file structure of the yearly debris populations from 1995-2035 of sizes 10 micron - 1 m. These files include debris from low-Earth orbits (LEO) through geosynchronous orbits (GEO). Stable orbital elements (i.e., those that do not randomize on a sub-year timescale) are included in the files as are debris size, debris number, material density, random error and population error. Material density is implemented from ground-test data into the NASA breakup model and assigned to debris fragments accordingly. The random and population errors are due to machine error and uncertainties in debris sizes. These high-fidelity population files call for a much higher-level model analysis than what was possible with the populations of ORDEM2000. Population analysis in the ORDEM2010 model consists of mapping matrices that convert the debris population elements to debris fluxes. One output mode results in a spacecraft encompassing 3-D igloo of debris flux, compartmentalized by debris size, velocity, pitch, and yaw with respect to spacecraft ram direction. The second output mode provides debris flux through an Earth-based telescope/radar beam from LEO through GEO. This paper compares the new ORDEM2010 with ORDEM2000 in terms of processes and results with examples of specific orbits.

  3. Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5 (United States)

    Lindén, J.; Lindroos, F.; Karen, P.


    Thermal evolution of the Fe2+-Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which then controls all the spin- and charge-ordering transitions. Orbital occupancies can be extracted from the spectra in terms of the dxz , dz2 and either dx2-y2 (Main Article) or dxy (Supplement) populations of this electron upon conserving its angular momentum. At low temperatures, the minority-spin electrons fill up the ordered dxz orbitals of Fe2+, in agreement with the considerable orthorhombic distortion of the structure. Heating through the Verwey transition supplies 93% of the mixing entropy, at which point the predominantly mixing electron occupies mainly the dx2-y2 /dxy orbitals weakly bonding the two Fe atoms that face each other across the bases of their coordination pyramids. This might stabilize a weak coulombic checkerboard order suggested by McQueeney et alii in Phys. Rev. B 87(2013)045127. When the remaining 7% of entropy is supplied at a subsequent transition, the mixing electron couples the two Fe atoms predominantly via their dz2 orbitals. The valence mixing concerns more than 95% of the Fe atoms present in the crystalline solid; the rest is semi-quantitatively interpreted as domain walls and antiphase boundaries formed upon cooling through the Néel and Verwey-transition temperatures, respectively.

  4. 29 CFR 2580.412-19 - Term of the bond, discovery period, other bond clauses. (United States)


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

  5. PyORBIT: A Python Shell For ORBIT

    Energy Technology Data Exchange (ETDEWEB)

    Jean-Francois Ostiguy; Jeffrey Holmes


    ORBIT is code developed at SNS to simulate beam dynamics in accumulation rings and synchrotrons. The code is structured as a collection of external C++ modules for SuperCode, a high level interpreter shell developed at LLNL in the early 1990s. SuperCode is no longer actively supported and there has for some time been interest in replacing it by a modern scripting language, while preserving the feel of the original ORBIT program. In this paper, we describe a new version of ORBIT where the role of SuperCode is assumed by Python, a free, well-documented and widely supported object-oriented scripting language. We also compare PyORBIT to ORBIT from the standpoint of features, performance and future expandability.

  6. Orbital Chondroma: A rare mesenchymal tumor of orbit

    Directory of Open Access Journals (Sweden)

    Ruchi S Kabra


    Full Text Available While relatively common in the skeletal system, cartilaginous tumors are rarely seen originating from the orbit. Here, we report a rare case of an orbital chondroma. A 27-year-old male patient presented with a painless hard mass in the superonasal quadrant (SNQ of left orbit since 3 months. On examination, best-corrected visual acuity of both eyes was 20/20, with normal anterior and posterior segment with full movements of eyeballs and normal intraocular pressure. Computerized tomography scan revealed well defined soft tissue density lesion in SNQ of left orbit. Patient was operated for anteromedial orbitotomy under general anesthesia. Mass was excised intact and sent for histopathological examination (HPE. HPE report showed lobular aggregates of benign cartilaginous cells with mild atypia suggesting of benign cartilaginous tumor - chondroma. Very few cases of orbital chondroma have been reported in literature so far.

  7. PyORBIT: A Python Shell For ORBIT

    International Nuclear Information System (INIS)

    Jean-Francois Ostiguy; Jeffrey Holmes


    ORBIT is code developed at SNS to simulate beam dynamics in accumulation rings and synchrotrons. The code is structured as a collection of external C++ modules for SuperCode, a high level interpreter shell developed at LLNL in the early 1990s. SuperCode is no longer actively supported and there has for some time been interest in replacing it by a modern scripting language, while preserving the feel of the original ORBIT program. In this paper, we describe a new version of ORBIT where the role of SuperCode is assumed by Python, a free, well-documented and widely supported object-oriented scripting language. We also compare PyORBIT to ORBIT from the standpoint of features, performance and future expandability

  8. On the physical origin of blue-shifted hydrogen bonds. (United States)

    Li, Xiaosong; Liu, Lei; Schlegel, H Bernhard


    For blue-shifted hydrogen-bonded systems, the hydrogen stretching frequency increases rather than decreases on complexation. In computations at various levels of theory, the blue-shift in the archetypical system, F(3)C-H.FH, is reproduced at the Hartree-Fock level, indicating that electron correlation is not the primary cause. Calculations also demonstrate that a blue-shift does not require either a carbon center or the absence of a lone pair on the proton donor, because F(3)Si-H.OH(2), F(2)NH.FH, F(2)PH.NH(3), and F(2)PH.OH(2) have substantial blue-shifts. Orbital interactions are shown to lengthen the X-H bond and lower its vibrational frequency, and thus cannot be the source of the blue-shift. In the F(3)CH.FH system, the charge redistribution in F(3)CH can be reproduced very well by replacing the FH with a simple dipole, which suggests that the interactions are predominantly electrostatic. When modeled with a point charge for the proton acceptor, attractive electrostatic interactions elongate the F(3)C-H, while repulsive interactions shorten it. At the equilibrium geometry of a hydrogen-bonded complex, the electrostatic attraction between the dipole moments of the proton donor and proton acceptor must be balanced by the Pauli repulsion between the two fragments. In the absence of orbital interactions that cause bond elongation, this repulsive interaction leads to compression of the X-H bond and a blue-shift in its vibrational frequency.

  9. O hydrogen bonds in alkaloids

    Indian Academy of Sciences (India)

    An overview of general classification scheme, medicinal importance and crystal structure analysis with emphasis on the role of hydrogen bonding in some alkaloids is presented in this paper. The article is based on a general kind of survey while crystallographic analysis and role of hydrogen bonding are limited to only ...

  10. Distance criterion for hydrogen bond

    Indian Academy of Sciences (India)

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

  11. Optimal Investment in Structured Bonds

    DEFF Research Database (Denmark)

    Jessen, Pernille; Jørgensen, Peter Løchte


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

  12. Fusion-bonded fluidic interconnects

    NARCIS (Netherlands)

    Fazal, I.; Elwenspoek, Michael Curt


    A new approach to realize fluidic interconnects based on the fusion bonding of glass tubes with silicon is presented. Fusion bond strength analyses have been carried out. Experiments with plain silicon wafers and coated with silicon oxide and silicon nitride are performed. The obtained results are

  13. Infected orbital cyst following exenteration. (United States)

    Barak, A; Hirsh, A; Rosner, M; Rosen, N


    An orbital cyst is a rare complication of orbital trauma and exenteration. Infections of such cysts have not been described, and are potentially dangerous unless treated immediately. The authors describe a case of delayed treatment of such an infected cyst, which resolved following surgical drainage. The potentially hazardous outcome makes knowledge of such cases important.

  14. GridOrbit public display

    DEFF Research Database (Denmark)

    Ramos, Juan David Hincapie; Tabard, Aurélien; Bardram, Jakob


    We introduce GridOrbit, a public awareness display that visualizes the activity of a community grid used in a biology laboratory. This community grid executes bioin-formatics algorithms and relies on users to donate CPU cycles to the grid. The goal of GridOrbit is to create a shared awareness about...

  15. Diplopia and Orbital Wall Fractures

    NARCIS (Netherlands)

    Boffano, P.; Roccia, F.; Gallesio, C.; Karagozoglu, K.H.; Forouzanfar, T.


    Diplopia is a symptom that is frequently associated with orbital wall fractures. The aim of this article was to present the incidence and patterns of diplopia after orbital wall blow-out fractures in 2 European centers, Turin and Amsterdam, and to identify any correlation between this symptom and

  16. Diplopia and orbital wall fractures

    NARCIS (Netherlands)

    Boffano, P.; Roccia, F.; Gallesio, C.; Karagozoglu, K.H.; Forouzanfar, T.


    Diplopia is a symptom that is frequently associated with orbital wall fractures. The aim of this article was to present the incidence and patterns of diplopia after orbital wall blow-out fractures in 2 European centers, Turin and Amsterdam, and to identify any correlation between this symptom and


    Directory of Open Access Journals (Sweden)

    Claudia eLieberwirth


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

  18. Fusion-bonded fluidic interconnects

    International Nuclear Information System (INIS)

    Fazal, I; Elwenspoek, M C


    A new approach to realize fluidic interconnects based on the fusion bonding of glass tubes with silicon is presented. Fusion bond strength analyses have been carried out. Experiments with plain silicon wafers and coated with silicon oxide and silicon nitride are performed. The obtained results are discussed in terms of the homogeneity and strength of fusion bond. High pressure testing shows that the bond strength is large enough for most applications of fluidic interconnects. The bond strength for 525 µm thick silicon, with glass tubes having an outer diameter of 6 mm and with a wall thickness of 2 mm, is more than 60 bars after annealing at a temperature of 800 °C

  19. Sibling bereavement and continuing bonds. (United States)

    Packman, Wendy; Horsley, Heidi; Davies, Betty; Kramer, Robin


    Historically, from a Freudian and medical model perspective, emotional disengagement from the deceased was seen as essential to the successful adaptation of bereavement. A major shift in the bereavement literature has occurred and it is now generally accepted that despite the permanence of physical separation, the bereaved remains involved and connected to the deceased and can be emotionally sustained through continuing bonds. The majority of literature has focused on adults and on the nature of continuing bonds following the death of a spouse. In this article, the authors demonstrate how the continuing bonds concept applies to the sibling relationship. We describe the unique continued relationship formed by bereaved children and adolescents following a sibling loss, highlight the factors that influence the siblings continuing bonds expressions, and offer clinical interventions. In our view, mental health professionals can play an important role in helping parents encourage activities that may facilitate the creation and maintenance of continuing bonds in their children.

  20. Characterizing Longitude-Dependent Orbital Debris Congestion in the Geosynchronous Orbit Regime (United States)

    Anderson, Paul V.

    The geosynchronous orbit (GEO) is a unique commodity of the satellite industry that is becoming increasingly contaminated with orbital debris, but is heavily populated with high-value assets from the civil, commercial, and defense sectors. The GEO arena is home to hundreds of communications, data transmission, and intelligence satellites collectively insured for an estimated 18.3 billion USD. As the lack of natural cleansing mechanisms at the GEO altitude renders the lifetimes of GEO debris essentially infinite, conjunction and risk assessment must be performed to safeguard operational assets from debris collisions. In this thesis, longitude-dependent debris congestion is characterized by predicting the number of near-miss events per day for every longitude slot at GEO, using custom debris propagation tools and a torus intersection metric. Near-miss events with the present-day debris population are assigned risk levels based on GEO-relative position and speed, and this risk information is used to prioritize the population for debris removal target selection. Long-term projections of debris growth under nominal launch traffic, mitigation practices, and fragmentation events are also discussed, and latitudinal synchronization of the GEO debris population is explained via node variations arising from luni-solar gravity. In addition to characterizing localized debris congestion in the GEO ring, this thesis further investigates the conjunction risk to operational satellites or debris removal systems applying low-thrust propulsion to raise orbit altitude at end-of-life to a super-synchronous disposal orbit. Conjunction risks as a function of thrust level, miss distance, longitude, and semi-major axis are evaluated, and a guidance method for evading conjuncting debris with continuous thrust by means of a thrust heading change via single-shooting is developed.

  1. Structure phenomena in the bond zone of explosively bonded plates

    International Nuclear Information System (INIS)

    Livne, Z.


    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

  2. Butterflyfishes as a System for Investigating Pair Bonding

    KAUST Repository

    Nowicki, Jessica


    For many animals, affiliative relationships such as pair bonds form the foundation of society, and are highly adaptive. Animal systems amenable for comparatively studying pair bonding are important for identifying underlying biological mechanisms, but mostly exist in mammals. Better establishing fish systems will enable comparison of pair bonding mechanisms across taxonomically distant lineages that may reveal general underlying principles. We examined the utility of wild butterflyfishes (f: Chaetodontidae; g: Chaetodon) for comparatively studying pair bonding. Stochastic character mapping inferred that within the family, pairing is ancestral, with at least seven independent transitions to group formation and seven transition to solitary behavior from the late Miocene to recent. In six sympatric and wide-spread species representing a clade with one ancestrally reconstructed transition from paired to solitary grouping, we then verified social systems at Lizard Island, Australia. In situ observations confirmed that Chaetodon baronessa, C. lunulatus, and C. vagabundus are predominantly pair bonding, whereas C. rainfordi, C. plebeius, and C. trifascialis are predominantly solitary. Even in the predominantly pair bonding species, C. lunulatus, a proportion of adults (15 %) are solitary. Importantly, inter- and intra-specific differences in social systems do not co-vary with other previously established attributes (geographic occurrence, parental care, diet, or territoriality). Hence, the proposed butterflyfish populations are promising for comparative analyses of pair bonding and its mechanistic underpinnings. Avenues for further developing the system are proposed, including determining whether the utility of these species applies across their geographic disruptions.

  3. Dentin-bonding agents

    Directory of Open Access Journals (Sweden)

    João Carlos Gomes


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

  4. Exploring the Nature of Silicon-Noble Gas Bonds in H3SiNgNSi and HSiNgNSi Compounds (Ng = Xe, Rn

    Directory of Open Access Journals (Sweden)

    Sudip Pan


    Full Text Available Ab initio and density functional theory-based computations are performed to investigate the structure and stability of H3SiNgNSi and HSiNgNSi compounds (Ng = Xe, Rn. They are thermochemically unstable with respect to the dissociation channel producing Ng and H3SiNSi or HSiNSi. However, they are kinetically stable with respect to this dissociation channel having activation free energy barriers of 19.3 and 23.3 kcal/mol for H3SiXeNSi and H3SiRnNSi, respectively, and 9.2 and 12.8 kcal/mol for HSiXeNSi and HSiRnNSi, respectively. The rest of the possible dissociation channels are endergonic in nature at room temperature for Rn analogues. However, one three-body dissociation channel for H3SiXeNSi and one two-body and one three-body dissociation channels for HSiXeNSi are slightly exergonic in nature at room temperature. They become endergonic at slightly lower temperature. The nature of bonding between Ng and Si/N is analyzed by natural bond order, electron density and energy decomposition analyses. Natural population analysis indicates that they could be best represented as (H3SiNg+(NSi− and (HSiNg+(NSi−. Energy decomposition analysis further reveals that the contribution from the orbital term (ΔEorb is dominant (ca. 67%–75% towards the total attraction energy associated with the Si-Ng bond, whereas the electrostatic term (ΔEelstat contributes the maximum (ca. 66%–68% for the same in the Ng–N bond, implying the covalent nature of the former bond and the ionic nature of the latter.

  5. Rehabilitation of orbital cavity after orbital exenteration using polymethyl methacrylate orbital prosthesis

    Directory of Open Access Journals (Sweden)

    Sumeet Jain


    Full Text Available Squamous cell carcinoma of the eyelid is the second most common malignant neoplasm of the eye with the incidence of 0.09 and 2.42 cases/100 000 people. Orbital invasion is a rare complication but, if recognized early, can be treated effectively with exenteration. Although with advancements in technology such as computer-aided design and computer-aided manufacturing, material science, and retentive methods like implants, orbital prosthesis with stock ocular prosthesis made of methyl methacrylate retained by anatomic undercuts is quiet effective and should not be overlooked and forgotten. This clinical report describes prosthetic rehabilitation of two male patients with polymethyl methacrylate resin orbital prosthesis after orbital exenteration, for squamous cell carcinoma of the upper eyelid. The orbital prosthesis was sufficiently retained by hard and soft tissue undercuts without any complications. The patients using the prosthesis are quite satisfied with the cosmetic results and felt comfortable attending the social events.

  6. The first row anomaly and recoupled pair bonding in the halides of the late p-block elements. (United States)

    Dunning, Thom H; Woon, David E; Leiding, Jeff; Chen, Lina


    The dramatic differences between the properties of molecules formed from the late p-block elements of the first row of the periodic table (N-F) and those of the corresponding elements in subsequent rows is well recognized as the first row anomaly. Certain properties of the atoms, such as the relative energies and spatial extents of the ns and np orbitals, can explain some of these differences, but not others. In this Account, we summarize the results of our recent computational studies of the halides of the late p-block elements. Our studies point to a single underlying cause for many of these differences: the ability of the late p-block elements in the second and subsequent rows of the periodic table to form recoupled pair bonds and recoupled pair bond dyads with very electronegative ligands. Recoupled pair bonds form when an electron in a singly occupied ligand orbital recouples the pair of electrons in a doubly occupied lone pair orbital on the central atom, leading to a central atom-ligand bond. Recoupled pair bond dyads occur when a second ligand forms a bond with the orbital left over from the initial recoupled pair bond. Recoupled pair bonds and recoupled pair bond dyads enable the late p-block elements to form remarkably stable hypervalent compounds such as PF(5) and SF(6) and lead to unexpected excited states in smaller halides of the late p-block elements such as SF and SF(2). Recoupled pair bonding also causes the F(n-1)X-F bond energies to oscillate dramatically once the normal valences of the central atoms have been satisfied. In addition, recoupled pair bonding provides a lower-energy pathway for inversion in heavily fluorinated compounds (PF(3) and PF(2)H, but not PH(2)F and PH(3)) and leads to unusual intermediates and products in reactions involving halogens and late p-block element compounds, such as (CH(3))(2)S + F(2). Although this Account focuses on the halides of the second row, late p-block elements, recoupled pair bonds and recoupled pair

  7. Orbital and Collisional Evolution of the Irregular Satellites (United States)

    Nesvorný, David; Alvarellos, Jose L. A.; Dones, Luke; Levison, Harold F.


    instabilities operating on longer time spans. The average orbits calculated from this experiment were then used to probe the collisional evolution of the irregular satellite systems. We found that (1) the large irregular moons must have collisionally eliminated many small irregular moons, thus shaping their population to the currently observed structures; (2) some dynamical families of satellites could have been formed by catastrophic collisions among the irregular moons; and (3) Phoebe's surface must have been heavily cratered by impacts from an extinct population of Saturnian irregular moons, much larger than the present one. We therefore suggest that the Cassini imaging of Phoebe in 2004 can be used to determine the primordial population of small irregular moons of Saturn. In such a case, we will also better understand the overall efficiency of the formation process of the irregular satellites and the physical conditions that existed during planetary formation. We discovered two dynamical families of tightly clustered orbits within the Jovian retrograde group. We believe that these two clusters may be the remnants of two collisionally disrupted bodies. We found that the entire Jovian retrograde group and the Saturnian inclination groups were not produced by single breakups, because the ejection velocities derived from the orbital structures of these groups greatly exceed values calculated by modern numerical models of collisional breakups. Taken together, the evidence presented here suggests that many properties of the irregular moons previously assigned to their formation process may have resulted from their later dynamical and collisional evolution. Finally, we have found that several irregular moons, namely, Pasiphae, Sinope, S/2001 J10, S/2000 S5, S/2000 S6, and S/2000 S3, have orbits characterized by secular resonances. The orbits of some of these moons apparently evolved by some slow dissipative process in the past and became captured in tiny resonant volumes.

  8. Orbital Evolution and Orbital Phase Resolved Spectroscopy of the ...

    Indian Academy of Sciences (India)

    binary. We have carried out orbital phase resolved spectroscopy to mea- ... agreement with a simple model of a spherically symmetric stellar wind from the .... has a set of Narrow Field Instruments (NFI) comprising one Low Energy Concen-.

  9. Orbital Infarction due to Sickle Cell Disease without Orbital Pain

    Directory of Open Access Journals (Sweden)

    Cameron L. McBride


    Full Text Available Sickle cell disease is a hemoglobinopathy that results in paroxysmal arteriolar occlusion and tissue infarction that can manifest in a plurality of tissues. Rarely, these infarcted crises manifest in the bony orbit. Orbital infarction usually presents with acute onset of periorbital tenderness, swelling, erythema, and pain. Soft tissue swelling can result in proptosis and attenuation of extraocular movements. Expedient diagnosis of sickle cell orbital infarction is crucial because this is a potentially sight-threatening entity. Diagnosis can be delayed since the presentation has physical and radiographic findings mimicking various infectious and traumatic processes. We describe a patient who presented with sickle cell orbital crisis without pain. This case highlights the importance of maintaining a high index of suspicion in patients with known sickle cell disease or of African descent born outside the United States in a region where screening for hemoglobinopathy is not routine, even when the presentation is not classic.

  10. Electronic structure and bonding in the RhC molecule by all-electron ab initio HF–Cl calculations and mass spectrometric measurements

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.


    In the present study we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of the 2Sigma+ ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement...... with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4d orbitals of Rh with the 2s and 2p orbitals of C. The bond is a triple bond composed of two pi bonds and one sigma bond. The 5s electron of Rh hardly participates in the bond formation. It is located...

  11. Characterizing the Survey Strategy and Initial Orbit Determination Abilities of the NASA MCAT Telescope for Geosynchronous Orbital Debris Environmental Studies (United States)

    Frith, J.; Barker, E.; Cowardin, H.; Buckalew, B.; Anz-Meador, P.; Lederer, S.

    The National Aeronautics and Space Administration (NASA) Orbital Debris Program Office (ODPO) recently commissioned the Meter Class Autonomous Telescope (MCAT) on Ascension Island with the primary goal of obtaining population statistics of the geosynchronous (GEO) orbital debris environment. To help facilitate this, studies have been conducted using MCAT’s known and projected capabilities to estimate the accuracy and timeliness in which it can survey the GEO environment, including collected weather data and the proposed observational data collection cadence. To optimize observing cadences and probability of detection, on-going work using a simulated GEO debris population sampled at various cadences are run through the Constrained Admissible Region Multi Hypotheses Filter (CAR-MHF). The orbits computed from the results are then compared to the simulated data to assess MCAT’s ability to determine accurately the orbits of debris at various sample rates. The goal of this work is to discriminate GEO and near-GEO objects from GEO transfer orbit objects that can appear as GEO objects in the environmental models due to the short arc observation and an assumed circular orbit. The specific methods and results are presented here.

  12. Computed tomography of orbital myositis

    International Nuclear Information System (INIS)

    Dresner, S.C.; Rothfus, W.E.; Slamovits, T.L.; Kennerdell, J.S.; Curtin, H.D.


    The computerized tomographic (CT) scans of 11 consecutive patients with orbital myositis were reviewed to better characterize the CT appearance of this condition. The findings in this series differed from those of previous reports in several ways. Multiple muscle involvement predominated. Bilateral involvement was more frequent than previously reported. Enlargement of the tendon as well as the muscle was a frequent finding, but a normal tendinous insertion did not preclude the diagnosis of orbital myositis. Although the CT appearance of orbital myositis is often helpful, the findings are not pathognomonic; correlation with history, clinical findings, and therapeutic response must be considered in making the diagnosis

  13. Roll bonding of strained aluminium

    DEFF Research Database (Denmark)

    Staun, Jakob M.


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

  14. Direct Bonded Pontic (Laporan Kasus

    Directory of Open Access Journals (Sweden)

    Suhandi Sidjaja


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

  15. A method of orbital analysis for large-scale first-principles simulations

    International Nuclear Information System (INIS)

    Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke


    An efficient method of calculating the natural bond orbitals (NBOs) based on a truncation of the entire density matrix of a whole system is presented for large-scale density functional theory calculations. The method recovers an orbital picture for O(N) electronic structure methods which directly evaluate the density matrix without using Kohn-Sham orbitals, thus enabling quantitative analysis of chemical reactions in large-scale systems in the language of localized Lewis-type chemical bonds. With the density matrix calculated by either an exact diagonalization or O(N) method, the computational cost is O(1) for the calculation of NBOs associated with a local region where a chemical reaction takes place. As an illustration of the method, we demonstrate how an electronic structure in a local region of interest can be analyzed by NBOs in a large-scale first-principles molecular dynamics simulation for a liquid electrolyte bulk model (propylene carbonate + LiBF 4 )

  16. The hydrogen bond in ice probed by soft x-ray spectroscopy and density functional theory

    International Nuclear Information System (INIS)

    Nilsson, A.; Ogasawara, H.; Cavalleri, M.; Nordlund, D.; Nyberg, M.; Wernet, Ph.; Pettersson, L.G.M.


    We combine photoelectron and x-ray absorption spectroscopy with density functional theory to derive a molecular orbital picture of the hydrogen bond in ice. We find that the hydrogen bond involves donation and back-donation of charge between the oxygen lone pair and the O-H antibonding orbitals on neighboring molecules. Together with internal s-p rehybridization this minimizes the repulsive charge overlap of the connecting oxygen and hydrogen atoms, which is essential for a strong attractive electrostatic interaction. Our joint experimental and theoretical results demonstrate that an electrostatic model based on only charge induction from the surrounding medium fails to properly describe the internal charge redistributions upon hydrogen bonding

  17. Orbital frustration induced unusual ordering in semiconductor alloys (United States)

    Liu, Kai; Yin, Wanjian; Chen, Shiyou; Gong, Xingao; Wei, Suhuai; Xiang, Hongjun

    It is well known that ternary zinc-blende semiconductors are always more stable in the chalcopyrite (CH) structure than the Cu-Au (CA) structure because CH structure has large Coulomb interaction and reduced strain energy. Surprisingly, an experimental study showed that ZnFeSe2 alloy takes the CA order as the ground state structure, which is consistent with our density function theory (DFT) calculations showing that the CA order has lower energy than the CH order for ZnFeSe2. We reveal that the orbital degree of freedom of high-spin Fe2+ ion (d6) in the tetrahedral crystal field plays a key role in stabilizing the CA order. First, the spin-minority d electron of the Fe2+ ion tends to occupy the dx2-y 2 -like orbital instead of the d3z2 -r2 -like orbital because of its large negative Coulomb energy. Second, for a nearest-neighboring Fe2+ pair, two spin-minority d electrons with occupied dx2-y 2 -like orbitals in the plane containing the Fe-Fe bond has lower electronic kinetic energy. Both conditions can be satisfied in the CA ordered ZnFeSe2 alloy, while there is an orbital frustration in the CH structure. Our results suggest that orbital degree of freedom provides a new way to manipulate the structure and properties of alloys. Work at Fudan was supported by NSFC (11374056), the Special Funds for Major State Basic Research (2012CB921400, 2015CB921700), Program for Professor of Special Appointment (Eastern Scholar), and Fok Ying Tung Education Foundation.

  18. Cost Per Pound From Orbit (United States)

    Merriam, M. L.


    Traditional studies of Reusable Launch Vehicle (RLV) designs have focused on designs that are completely reusable except for the fuel. This may not be realistic with current technology . An alternate approach is to look at partially reusable launch vehicles. This raises the question of which parts should be reused and which parts should be expendable. One approach is to consider the cost/pound of returning these parts from orbit. With the shuttle, this cost is about three times the cost/pound of launching payload into orbit. A subtle corollary is that RLVs are much less practical for higher orbits, such as the one on which the International Space Station resides, than they are for low earth orbits.

  19. Lidar Orbital Angular Momentum Sensor (United States)

    National Aeronautics and Space Administration — The recognition in recent decades that electromagnetic fields have angular momentum (AM) in the form of not only polarization (or spin AM) but also orbital (OAM) has...

  20. Real and Hybrid Atomic Orbitals. (United States)

    Cook, D. B.; Fowler, P. W.


    Demonstrates that the Schrodinger equation for the hydrogenlike atom separates in both spheroconal and prolate spheroidal coordinates and that these separations provide a sound theoretical basis for the real and hybrid atomic orbitals. (Author/SK)

  1. High Power Orbit Transfer Vehicle

    National Research Council Canada - National Science Library

    Gulczinski, Frank


    ... from Virginia Tech University and Aerophysics, Inc. to examine propulsion requirements for a high-power orbit transfer vehicle using thin-film voltaic solar array technologies under development by the Space Vehicles Directorate (dubbed PowerSail...

  2. dimensional architectures via hydrogen bonds

    Indian Academy of Sciences (India)


    organization and has potential applications in the field of magnetism ... The concepts of crystal engineering ... 4. However, the utilization of hydrogen bond supramolecular syn- ... sembling the coordination networks by designing the ligands ...

  3. Hydrogen bonding in tight environments

    DEFF Research Database (Denmark)

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


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

  4. Adhesives for orthodontic bracket bonding

    Directory of Open Access Journals (Sweden)

    Déborah Daniella Diniz Fonseca


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

  5. Method to improve commercial bonded SOI material (United States)

    Maris, Humphrey John; Sadana, Devendra Kumar


    A method of improving the bonding characteristics of a previously bonded silicon on insulator (SOI) structure is provided. The improvement in the bonding characteristics is achieved in the present invention by, optionally, forming an oxide cap layer on the silicon surface of the bonded SOI structure and then annealing either the uncapped or oxide capped structure in a slightly oxidizing ambient at temperatures greater than C. Also provided herein is a method for detecting the bonding characteristics of previously bonded SOI structures. According to this aspect of the present invention, a pico-second laser pulse technique is employed to determine the bonding imperfections of previously bonded SOI structures.

  6. Topological imprint for periodic orbits

    International Nuclear Information System (INIS)

    Martín, Jesús San; Moscoso, Ma José; Gómez, A González


    The more self-crossing points an orbit has the more complex it is. We introduce the topological imprint to characterize crossing points and focus on the period-doubling cascade. The period-doubling cascade topological imprint determines the topological imprint for orbits in chaotic bands. In addition, there is a closer link between this concept and the braids studied by Lettelier et al (2000 J. Phys. A: Math. Gen. 33 1809–25). (paper)

  7. Bonding in phase change materials: concepts and misconceptions (United States)

    Jones, R. O.


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

  8. Chemical bonding of hydrogen molecules to transition metal complexes

    International Nuclear Information System (INIS)

    Kubas, G.J.


    The complex W(CO) 3 (PR 3 ) 2 (H 2 ) (CO = carbonyl; PR 3 = organophosphine) was prepared and was found to be a stable crystalline solid under ambient conditions from which the hydrogen can be reversibly removed in vacuum or under an inert atmosphere. The weakly bonded H 2 exchanges easily with D 2 . This complex represents the first stable compound containing intermolecular interaction of a sigma-bond (H-H) with a metal. The primary interaction is reported to be donation of electron density from the H 2 bonding electron pair to a vacant metal d-orbital. A series of complexes of molybdenum of the type Mo(CO)(H 2 )(R 2 PCH 2 CH 2 PR 2 ) 2 were prepared by varying the organophosphine substitutent to demonstrate that it is possible to bond either dihydrogen or dihydride by adjusting the electron-donating properties of the co-ligands. Results of infrared and NMR spectroscopic studies are reported. 20 refs., 5 fig

  9. TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate. (United States)

    Qu, Peng; Tian, Dongxu


    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.

  10. Total-energy global optimizations using nonorthogonal localized orbitals

    International Nuclear Information System (INIS)

    Kim, J.; Mauri, F.; Galli, G.


    An energy functional for orbital-based O(N) calculations is proposed, which depends on a number of nonorthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima. The present approach overcomes the multiple-minima problem present within the original formulation of orbital-based O(N) methods; it therefore makes it possible to perform O(N) calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wave functions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground-state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems, and clusters are presented and discussed

  11. Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2. (United States)

    Takeshita, Tyler Y; Lindquist, Beth A; Dunning, Thom H


    There are many well-known differences in the physical and chemical properties of ozone (O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has shorter and stronger bonds than SO. The O-O2 bond is dramatically weaker than the O-SO bond, and the singlet-triplet gap in SO2 is more than double that in O3. In addition, O3 is a very reactive species, while SO2 is far less so. These disparities have been attributed to variations in the amount of diradical character in the two molecules. In this work, we use generalized valence bond (GVB) theory to characterize the electronic structure of ozone and sulfur dioxide, showing O3 does indeed possess significant diradical character, whereas SO2 is effectively a closed shell molecule. The GVB results provide critical insights into the genesis of the observed difference in these two isoelectronic species. SO2 possesses a recoupled pair bond dyad in the a"(π) system, resulting in SO double bonds. The π system of O3, on the other hand, has a lone pair on the central oxygen atom plus a pair of electrons in orbitals on the terminal oxygen atoms that give rise to a relatively weak π interaction.

  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


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

    International Nuclear Information System (INIS)

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


    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)

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

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


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

  15. Voltage-assisted polymer wafer bonding

    International Nuclear Information System (INIS)

    Varsanik, J S; Bernstein, J J


    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)

  16. Optimising hydrogen bonding in solid wood

    DEFF Research Database (Denmark)

    Engelund, Emil Tang


    The chemical bonds of wood are both covalent bonds within the wood polymers and hydrogen bonds within and between the polymers. Both types of bonds are responsible for the coherence, strength and stiffness of the material. The hydrogen bonds are more easily modified by changes in load, moisture...... and temperature distorting the internal bonding state. A problem arises when studying hydrogen bonding in wood since matched wood specimens of the same species will have very different internal bonding states. Thus, possible changes in the bonding state due to some applied treatment such as conditioning...... maintaining 100 % moisture content of the wood. The hypothesis was that this would enable a fast stress relaxation as a result of reorganization of bonds, since moisture plasticizes the material and temperature promotes faster kinetics. Hereby, all past bond distortions caused by various moisture, temperature...

  17. Angles-only relative orbit determination in low earth orbit (United States)

    Ardaens, Jean-Sébastien; Gaias, Gabriella


    The paper provides an overview of the angles-only relative orbit determination activities conducted to support the Autonomous Vision Approach Navigation and Target Identification (AVANTI) experiment. This in-orbit endeavor was carried out by the German Space Operations Center (DLR/GSOC) in autumn 2016 to demonstrate the capability to perform spaceborne autonomous close-proximity operations using solely line-of-sight measurements. The images collected onboard have been reprocessed by an independent on-ground facility for precise relative orbit determination, which served as ultimate instance to monitor the formation safety and to characterize the onboard navigation and control performances. During two months, several rendezvous have been executed, generating a valuable collection of images taken at distances ranging from 50 km to only 50 m. Despite challenging experimental conditions characterized by a poor visibility and strong orbit perturbations, angles-only relative positioning products could be continuously derived throughout the whole experiment timeline, promising accuracy at the meter level during the close approaches. The results presented in the paper are complemented with former angles-only experience gained with the PRISMA satellites to better highlight the specificities induced by different orbits and satellite designs.

  18. An Orbit Propagation Software for Mars Orbiting Spacecraft

    Directory of Open Access Journals (Sweden)

    Young-Joo Song


    Full Text Available An orbit propagation software for the Mars orbiting spacecraft has been developed and verified in preparations for the future Korean Mars missions. Dynamic model for Mars orbiting spacecraft has been studied, and Mars centered coordinate systems are utilized to express spacecraft state vectors. Coordinate corrections to the Mars centered coordinate system have been made to adjust the effects caused by Mars precession and nutation. After spacecraft enters Sphere of Influence (SOI of the Mars, the spacecraft experiences various perturbation effects as it approaches to Mars. Every possible perturbation effect is considered during integrations of spacecraft state vectors. The Mars50c gravity field model and the Mars-GRAM 2001 model are used to compute perturbation effects due to Mars gravity field and Mars atmospheric drag, respectively. To compute exact locations of other planets, JPL's DE405 ephemerides are used. Phobos and Deimos's ephemeris are computed using analytical method because their informations are not released with DE405. Mars Global Surveyor's mapping orbital data are used to verify the developed propagator performances. After one Martian day propagation (12 orbital periods, the results show about maximum ±5 meter errors, in every position state components(radial, cross-track and along-track, when compared to these from the Astrogator propagation in the Satellite Tool Kit. This result shows high reliability of the developed software which can be used to design near Mars missions for Korea, in future.

  19. The world state of orbital debris measurements and modeling (United States)

    Johnson, Nicholas L.


    For more than 20 years orbital debris research around the world has been striving to obtain a sharper, more comprehensive picture of the near-Earth artificial satellite environment. Whereas significant progress has been achieved through better organized and funded programs and with the assistance of advancing technologies in both space surveillance sensors and computational capabilities, the potential of measurements and modeling of orbital debris has yet to be realized. Greater emphasis on a systems-level approach to the characterization and projection of the orbital debris environment would prove beneficial. On-going space surveillance activities, primarily from terrestrial-based facilities, are narrowing the uncertainties of the orbital debris population for objects greater than 2 mm in LEO and offer a better understanding of the GEO regime down to 10 cm diameter objects. In situ data collected in LEO is limited to a narrow range of altitudes and should be employed with great care. Orbital debris modeling efforts should place high priority on improving model fidelity, on clearly and completely delineating assumptions and simplifications, and on more thorough sensitivity studies. Most importantly, however, greater communications and cooperation between the measurements and modeling communities are essential for the efficient advancement of the field. The advent of the Inter-Agency Space Debris Coordination Committee (IADC) in 1993 has facilitated this exchange of data and modeling techniques. A joint goal of these communities should be the identification of new sources of orbital debris.

  20. Quantifying the importance of orbital over spin correlations in delta-Pu within density-functional theory

    International Nuclear Information System (INIS)

    Soderlind, P


    The electronic structure of plutonium is studied within the density-functional theory (DFT) model. Key features of the electronic structure are correctly modeled and bonding, total energy, and electron density of states are all consistent with measure data, although the prediction of magnetism is not consistent with many observations. Here we analyze the contributions to the electronic structure arising from spin polarization, orbital polarization, and spin-orbit interaction. These effects give rise to spin and orbital moments that are of nearly equal magnitude, but anti-parallel, suggesting a magnetic-moment cancellation with a zero total moment. Quantifying the spin versus orbital effects on the bonding, total energy, and electron spectra it becomes clear that the spin polarization is much less important than the orbital correlations. Consequently, a restricted DFT approach with a non-spin polarized electronic structure can produce reasonable equation-of-state and electron spectra for (delta)-Pu when the orbital effects are accounted for. Hence, we present two non-magnetic models. One in which the spin moment is canceled by the orbital moment and another in which the spin moment (and therefore the orbital moment) is restricted to zero

  1. Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices. (United States)

    Pinter, Balazs; Nagels, Nick; Herrebout, Wouter A; De Proft, Frank


    Halogen bonds between the trifluoromethyl halides CF(3)Cl, CF(3)Br and CF(3)I, and dimethyl ether, dimethyl sulfide, trimethylamine and trimethyl phosphine were investigated using Pearson's hard and soft acids and bases (HSAB) concept with conceptual DFT reactivity indices, the Ziegler-Rauk-type energy-decomposition analysis, the natural orbital for chemical valence (NOCV) framework and the non-covalent interaction (NCI) index. It is found that the relative importance of electrostatic and orbital (charge transfer) interactions varies as a function of both the donor and acceptor molecules. Hard and soft interactions were distinguished and characterised by atomic charges, electrophilicity and local softness indices. Dual-descriptor plots indicate an orbital σ hole on the halogen similar to the electrostatic σ hole manifested in the molecular electrostatic potential. The predicted high halogen-bond-acceptor affinity of N-heterocyclic carbenes was evidenced in the highest complexation energy for the hitherto unknown CF(3) I·NHC complex. The dominant NOCV orbital represents an electron-density deformation according to a n→σ*-type interaction. The characteristic signal found in the reduced density gradient versus electron-density diagram corresponds to the non-covalent interaction between contact atoms in the NCI plots, which is the manifestation of halogen bonding within the NCI theory. The unexpected C-X bond strengthening observed in several cases was rationalised within the molecular orbital framework. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. "Vibrational bonding": a new type of chemical bond is discovered. (United States)

    Rhodes, Christopher J; Macrae, Roderick M


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

  3. Enamel Bond Strength of New Universal Adhesive Bonding Agents. (United States)

    McLean, D E; Meyers, E J; Guillory, V L; Vandewalle, K S


    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.


    Energy Technology Data Exchange (ETDEWEB)

    Valluri, Monica; Abbott, Caleb [Department of Astronomy, University of Michigan, Ann Arbor, MI 48109 (United States); Shen, Juntai [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Chinese Academy of Sciences, 80 Nandan Road, Shanghai 200030 (China); Debattista, Victor P., E-mail:, E-mail:, E-mail:, E-mail: [Jeremiah Horrocks Institute, University of Central Lancashire, Preston, PR1 2HE (United Kingdom)


    We examine a large random sample of orbits in two self-consistent simulations of N-body bars. Orbits in these bars are classified both visually and with a new automated orbit classification method based on frequency analysis. The well-known prograde x1 orbit family originates from the same parent orbit as the box orbits in stationary and rotating triaxial ellipsoids. However, only a small fraction of bar orbits (∼4%) have predominately prograde motion like their periodic parent orbit. Most bar orbits arising from the x1 orbit have little net angular momentum in the bar frame, making them equivalent to box orbits in rotating triaxial potentials. In these simulations a small fraction of bar orbits (∼7%) are long-axis tubes that behave exactly like those in triaxial ellipsoids: they are tipped about the intermediate axis owing to the Coriolis force, with the sense of tipping determined by the sign of their angular momentum about the long axis. No orbits parented by prograde periodic x2 orbits are found in the pure bar model, but a tiny population (∼2%) of short-axis tube orbits parented by retrograde x4 orbits are found. When a central point mass representing a supermassive black hole (SMBH) is grown adiabatically at the center of the bar, those orbits that lie in the immediate vicinity of the SMBH are transformed into precessing Keplerian orbits that belong to the same major families (short-axis tubes, long-axis tubes and boxes) occupying the bar at larger radii. During the growth of an SMBH, the inflow of mass and outward transport of angular momentum transform some x1 and long-axis tube orbits into prograde short-axis tubes. This study has important implications for future attempts to constrain the masses of SMBHs in barred galaxies using orbit-based methods like the Schwarzschild orbit superposition scheme and for understanding the observed features in barred galaxies.

  5. Common Factors in International Bond Returns

    NARCIS (Netherlands)

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


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

  6. 7 CFR 1726.27 - Contractor's bonds. (United States)


    ... 7 Agriculture 11 2010-01-01 2010-01-01 false Contractor's bonds. 1726.27 Section 1726.27... AGRICULTURE ELECTRIC SYSTEM CONSTRUCTION POLICIES AND PROCEDURES General § 1726.27 Contractor's bonds. (a) RUS Form 168b, Contractor's Bond, shall be used when a contractor's bond is required by RUS Forms 200, 257...

  7. Oregon School Bond Manual. Fourth Edition. (United States)

    Oregon State Dept. of Education, Salem.

    The manual is intended to guide attorneys and officials of school districts in the issuance and sale of school district bonds. Purchasers of school district bonds rely on the recommendations of accredited bond attorneys who render opinions concerning the validity and legality of bond issues offered for sale. This manual is designed to assist in…

  8. Oregon School Bond Manual. Fifth Edition. (United States)

    Oregon State Dept. of Education, Salem.

    To help school districts comply with Oregon's school bond laws, this manual provides guidelines for school district attorneys and personnel in the issuance and sale of school bonds. The document describes the proper time sequence of the bonding procedure, including elections, school board authorizations, necessary certificates, bond registration…

  9. Deriving the bond pricing equation

    Directory of Open Access Journals (Sweden)

    Kožul Nataša


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

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

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


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

  11. New Type of Halogen Bond: Multivalent Halogen Interacting with π- and σ-Electrons

    Directory of Open Access Journals (Sweden)

    Sławomir J. Grabowski


    Full Text Available MP2/aug-cc-pVTZ calculations were performed for complexes of BrF3 and BrF5 acting as Lewis acids through the bromine centre, with species playing a role of Lewis base: dihydrogen, acetylene, ethylene, and benzene. The molecular hydrogen donates electrons by its σ-bond, while in remaining moieties—in complexes of hydrocarbons; such an electron transfer follows from π-electrons. The complexes are linked by a kind of the halogen bond that is analyzed for the first time in this study, i.e., it is the link between the multivalent halogen and π or σ-electrons. The nature of such a halogen bond is discussed, as well as various dependencies and correlations are presented. Different approaches are applied here, the Quantum Theory of Atoms in Molecules, Natural Bond Orbital method, the decomposition of the energy of interaction, the analysis of electrostatic potentials, etc.

  12. Three methods to measure RH bond energies

    International Nuclear Information System (INIS)

    Berkowitz, J.; Ellison, G.B.; Gutman, D.


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

  13. Diffusionless bonding of aluminum to Zircaloy-2

    International Nuclear Information System (INIS)

    Watson, R.D.


    Aluminum can be bonded to zirconium without difficulty even when a thin layer of oxide is present on the surface of the zirconium . No detectable diffusion takes place during the bonding process. The bond layer can be stretched as much. as 8% without affecting the bond. The bond can be heated for 1000 hours at 260 o C (500 o F), and can be water quenched from 260 o C (500 o F) without any noticeable change in the bond strength. An extrusion technique has been devised for making transition sections of aluminum bonded to zirconium which can then be used to join these metals by conventional welding. Welding can be done close to the bond zone without seriously affecting the integrity of the bond. This method of bonding aluminum to Zircaloy-2 is covered by Canadian patent 702,438 January 26, 1965. (author)

  14. Spin-orbit interaction driven dimerization in one dimensional frustrated magnets (United States)

    Zhang, Shang-Shun; Batista, Cristian D.

    Spin nematic ordering has been proposed to emerge near the saturation of field of a class of frustrated magnets. The experimental observation of this novel phase is challenging for the traditional experimental probes. Nematic spin ordering is expected to induce a local quadrupolar electric moment via the spin-orbit coupling. However, a finite spin-orbit interaction explicitly breaks the U(1) symmetry of global spin rotations down to Z2, which renders the traditional nematic order no longer well-defined. In this work we investigate the relevant effect of spin-orbit interaction on the 1D frustrated J1 -J2 model. The real and the imaginary parts of the nematic order parameter belong to different representations of the discrete symmetry group of the new Hamiltonian. We demonstrate that spin-orbit coupling stabilizes the real component and simultaneously induces bond dimerization in most of the phase diagram. Such a bond dimerization can be observed with X-rays or nuclear magnetic resonance. In addition, an incommensurate bond-density wave (ICBDW) appears for smaller values of J2 / |J1 | . The experimental fingerprint of the ICBDW is a double-horn shape of the the NMR line. These conclusions can shed light on the experimental search of this novel phase.

  15. The Eccentric Behavior of Nearly Frozen Orbits (United States)

    Sweetser, Theodore H.; Vincent, Mark A.


    Frozen orbits are orbits which have only short-period changes in their mean eccentricity and argument of periapse, so that they basically keep a fixed orientation within their plane of motion. Nearly frozen orbits are those whose eccentricity and argument of periapse have values close to those of a frozen orbit. We call them "nearly" frozen because their eccentricity vector (a vector whose polar coordinates are eccentricity and argument of periapse) will stay within a bounded distance from the frozen orbit eccentricity vector, circulating around it over time. For highly inclined orbits around the Earth, this distance is effectively constant over time. Furthermore, frozen orbit eccentricity values are low enough that these orbits are essentially eccentric (i.e., off center) circles, so that nearly frozen orbits around Earth are bounded above and below by frozen orbits.

  16. The method of coadjoint orbits

    International Nuclear Information System (INIS)

    Delius, G.W.; Van Nieuwenhuizen, P.; Rodgers, V.G.J.


    The method of coadjoint orbits produces for any infinite dimensional Lie (super) algebra A with nontrivial central charge an action for scalar (super) fields which has at least the symmetry A. In this article, the authors try to make this method accessible to a larger audience by analyzing several examples in more detail than in the literature. After working through the Kac-Moody and Virasoro cases, we apply the method to the super Virasoro algebra and reobtain the super-symmetric extension of Polyakov's local nonpolynomial action for two-dimensional quantum gravity. As in the Virasoro case this action corresponds to the coadjoint orbit of a pure central extension. The authors further consider the actions corresponding to the other orbits of the super Virasoro algebra. As a new result the authors construct the actions for the N = 2 super Virasoro algebra

  17. Gravity Probe B orbit determination

    International Nuclear Information System (INIS)

    Shestople, P; Ndili, A; Parkinson, B W; Small, H; Hanuschak, G


    The Gravity Probe B (GP-B) satellite was equipped with a pair of redundant Global Positioning System (GPS) receivers used to provide navigation solutions for real-time and post-processed orbit determination (OD), as well as to establish the relation between vehicle time and coordinated universal time. The receivers performed better than the real-time position requirement of 100 m rms per axis. Post-processed solutions indicated an rms position error of 2.5 m and an rms velocity error of 2.2 mm s −1 . Satellite laser ranging measurements provided independent verification of the GPS-derived GP-B orbit. We discuss the modifications and performance of the Trimble Advance Navigation System Vector III GPS receivers. We describe the GP-B precision orbit and detail the OD methodology, including ephemeris errors and the laser ranging measurements. (paper)

  18. MRI of orbital hydroxyapatite implants

    International Nuclear Information System (INIS)

    Flanders, A.E.; De Potter P.; Rao, V.M.; Tom, B.M.; Shields, C.L.; Shields, J.A.


    Our aim was to use MRI for the postsurgical assessment of a new form of integrated orbital implant composed of a porous calcium phosphate hydroxyapatite substrate. We studied ten patients 24-74 years of age who underwent enucleation and implantation of a hydroxyapatite ball; 5-13 months after surgery, each patient was examined by spin-echo MRI, with fat suppression and gadolinium enhancement. Fibrovascular ingrowth was demonstrated in all ten patients as areas of enhancement at the periphery of the hydroxyapatite sphere that extended to the center to a variable degree. The radiologist should aware of the MRI appearances of the coralline hydroxyapatite orbital implant since it is now widely used following enucleation. MRI is a useful means to determine successful incorporation of the substrate into the orbital tissues. The normal pattern of contrast enhancement should not be mistaken for recurrent tumor or infection. (orig.)

  19. Orbits on bodies of rotation (United States)

    Schröer, H.

    Orbits of small balls on revolutions solid shells are examined. Which velocity is necessary to stay in balance? The angular velocity remains constant. General revolution solid, revolution cone, revolution ellipsoid, ball, paraboloid and hyperboloid are treated. Chapter 1 represents the frictionless case. Chapter 2 deals with the friction case. The transformation from velocity to the belonging orbit height is calculated in chapter 3. In chapter 4 and 5 the macro revolution solids follow (without and with friction)is treated. The assumption of a homogeneous field is not possible here. The radial gravitational field must be used. In the last chapter we have orbits with non constant angular velocity that can be derived with the Lagrange-equations of the second kind in the frictionless case. Here is also possible to view different revolution solids. The book is recommended to all experimental-, theoretical and mathematical physicists. There is an english and a german edition.

  20. Orbital periods of recurrent novae

    International Nuclear Information System (INIS)

    Schaefer, B.E.


    The class of recurrent novae (RN) with thermonuclear runaways contains only three systems (T Pyx, U Sco, and V394 CrA), for which no orbital periods are known. This paper presents a series of photometric observations where the orbital periods for all three systems are discovered. T Pyx is found to have sinusoidal modulation with an amplitude of 0.08 mag and a period of 2.3783 h (with a possible alias of 2.6403 h). U Sco is found to be an eclipsing system with an eclipse amplitude of roughly 1.5 mag and an orbital period of 1.2344 days. V394 CrA is found to have sinusoidal modulation with an amplitude of 0.5 mag and a period of 0.7577 days. Thus two out of three RN with thermonuclear runaways (or five out of six for all RN) have evolved companions. 16 refs

  1. MR imaging of orbital disease

    Energy Technology Data Exchange (ETDEWEB)

    Yamashita, Yasuyuki; Sato, Ryuiti; Sakamoto, Yuji; Kojima, Ryutaro; Takahashi, Mutsumasa; Maruoka, Syouko; Okamura, Ryoichi; Oguni, Tatsuro.


    Sixty five cases with orbital and ocular lesions were evaluated by MRI in comparison with high resolution CT. MRI was performed with spin echo techniques (short TR/TE and long TR/TE) using a 0.22 tesla resistive unit (Toshiba MRT-22A) or a 1.5 tesla superconductive unit (Siemens Magnetom). MRI was superior to CT in (1) detecting ocular lesions and vitreous changes, (2) differentiating a tumor from the adjacent extraocular muscles and optic nerves, (3) identifying the lesion in the orbital apex and demonstrating the posterior extent of the tumor and (4) detecting the abnormal flow in the orbital vascular structures. Although some tumors had specific signal intensities including hemangioma, menigioma, and pseudotumor, majority of tumors revealed non-sepcific signal intensities. CT was superior to MRI in detection for small and calcified lesions as well as visualization of bone details. (author).

  2. Pricing catastrophic bonds for earthquakes in Mexico


    Cabrera, Brenda López


    After the occurrence of a natural disaster, the reconstruction can be financed with catastrophic bonds (CAT bonds) or reinsurance. For insurers, reinsurers and other corporations CAT bonds provide multi year protection without the credit risk present in reinsurance. For investors CAT bonds offer attractive returns and reduction of portfolio risk, since CAT bonds defaults are uncorrelated with defaults of other securities. As the study of natural catastrophe models plays an important role in t...

  3. Two Comments on Bond Angles (United States)

    Glaister, P.


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


    Directory of Open Access Journals (Sweden)



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

  5. Medieval orality, mothers, and bonding. (United States)

    Schwartz, Scott C


    The role of women in the Middle Ages was vilification, veneration, and exclusion. Due to the high rates of maternal and infant mortality bonding shifted from the mother-child dyad to one in which the Church, Holy Family, and king acted as pseudo-parents. In art this is suggested by the virtual absence of eye contact between the Virgin and Christ-child. Frustration of early oral needs consequent to lack of adequate mother-child bonding prompted a reactive emphasis on orality in art and legend. A decrease in infant mortality and a reciprocal improvement in mother child bonding contributed to cultural shifts in how self-realization would be accomplished during the Renaissance and in the later emergence of secular humanism.

  6. Orbital computed tomography for exophthalmos

    International Nuclear Information System (INIS)

    Kim, Ok Keun; Lee, Hyun; Sol, Chang Hyo; Kim, Byung Soo


    Since exophthalmos is caused by any decrease in the size of bony orbit or occurrence of mass within the rigid orbit, the accurate diagnosis of its causes are essential in determining the therapeutic aims. Exophthalmos is one of the important signs being the indication for orbital computed tomography along with periorbital swelling, visual loss, orbital trauma and diplopia. CT as the diagnostic tool for the cause of exophthalmos not only displays a superb role with uncomparable quality in comparison to any conventional diagnostic methods but also has a decisive role in determining the therapeutic aims and the appropriate operative method when the operation is indicated. The orbital CT was performed from May in 1983 to May in 1985 whose with chief complaints were exophthalmos and 23 cases were confirmed by operation, biopsy, clinical progression or other diagnostic procedures. Here was report thoroughly analyzed 23 cases. The results were as follows : 1. The etiologic disease of exophthalmos were 6 cases of pseudotumor, 4 cases of thyroid ophthalmopathy, 4 cases of maxill ary sinus and nasal cavity Ca., 3 cases of mucocele and 1 case of alveolar soft part sarcoma, osteoma, dermoid cyst, pleomorphic adenoma, meningioma, and C.C.F. each. 2. The origin of the etiologic diseases of exophthalmos were 13 cases of primary within bony orbit and 10 cases of secondary from adjacent structure. 3. The site of lesions were 11 cases of intraconal and extraconal, 10 cases of extraconal, and 2 cases of intraconal origin. 4. The degree of exophthalmos in CT scan was in proportion to the volume of the mass except in the case of thyroid ophthalmopathy. The upper limit of normal range by CT scan using regression line equation was 16.2 mm in approximation. 5. CT was a very useful diagnostic tool in the accurate assessment of the kinds of lesion, its location, and its relationship to adjacent structures in the diagnosis of etiologic diseases of exophthalmos

  7. Theory of orbital magnetoelectric response

    International Nuclear Information System (INIS)

    Malashevich, Andrei; Souza, Ivo; Coh, Sinisa; Vanderbilt, David


    We extend the recently developed theory of bulk orbital magnetization to finite electric fields, and use it to calculate the orbital magnetoelectric (ME) response of periodic insulators. Working in the independent-particle framework, we find that the finite-field orbital magnetization can be written as a sum of three gauge-invariant contributions, one of which has no counterpart at zero field. The extra contribution is collinear with and explicitly dependent on the electric field. The expression for the orbital magnetization is suitable for first-principles implementations, allowing one to calculate the ME response coefficients by numerical differentiation. Alternatively, perturbation-theory techniques may be used, and for that purpose we derive an expression directly for the linear ME tensor by taking the first field-derivative analytically. Two types of terms are obtained. One, the 'Chern-Simons' term, depends only on the unperturbed occupied orbitals and is purely isotropic. The other, 'Kubo' terms, involve the first-order change in the orbitals and give isotropic as well as anisotropic contributions to the response. In ordinary ME insulators all terms are generally present, while in strong Z 2 topological insulators only the Chern-Simons term is allowed, and is quantized. In order to validate the theory, we have calculated under periodic boundary conditions the linear ME susceptibility for a 3D tight-binding model of an ordinary ME insulator, using both the finite-field and perturbation-theory expressions. The results are in excellent agreement with calculations on bounded samples.

  8. Orbital computed tomography for exophthalmos

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Ok Keun; Lee, Hyun; Sol, Chang Hyo; Kim, Byung Soo [College of Medicine, Pusan National University, Busan (Korea, Republic of)


    Since exophthalmos is caused by any decrease in the size of bony orbit or occurrence of mass within the rigid orbit, the accurate diagnosis of its causes are essential in determining the therapeutic aims. Exophthalmos is one of the important signs being the indication for orbital computed tomography along with periorbital swelling, visual loss, orbital trauma and diplopia. CT as the diagnostic tool for the cause of exophthalmos not only displays a superb role with uncomparable quality in comparison to any conventional diagnostic methods but also has a decisive role in determining the therapeutic aims and the appropriate operative method when the operation is indicated. The orbital CT was performed from May in 1983 to May in 1985 whose with chief complaints were exophthalmos and 23 cases were confirmed by operation, biopsy, clinical progression or other diagnostic procedures. Here was report thoroughly analyzed 23 cases. The results were as follows : 1. The etiologic disease of exophthalmos were 6 cases of pseudotumor, 4 cases of thyroid ophthalmopathy, 4 cases of maxill ary sinus and nasal cavity Ca., 3 cases of mucocele and 1 case of alveolar soft part sarcoma, osteoma, dermoid cyst, pleomorphic adenoma, meningioma, and C.C.F. each. 2. The origin of the etiologic diseases of exophthalmos were 13 cases of primary within bony orbit and 10 cases of secondary from adjacent structure. 3. The site of lesions were 11 cases of intraconal and extraconal, 10 cases of extraconal, and 2 cases of intraconal origin. 4. The degree of exophthalmos in CT scan was in proportion to the volume of the mass except in the case of thyroid ophthalmopathy. The upper limit of normal range by CT scan using regression line equation was 16.2 mm in approximation. 5. CT was a very useful diagnostic tool in the accurate assessment of the kinds of lesion, its location, and its relationship to adjacent structures in the diagnosis of etiologic diseases of exophthalmos.

  9. GLONASS orbit/clock combination in VNIIFTRI (United States)

    Bezmenov, I.; Pasynok, S.


    An algorithm and a program for GLONASS satellites orbit/clock combination based on daily precise orbits submitted by several Analytic Centers were developed. Some theoretical estimates for combine orbit positions RMS were derived. It was shown that under condition that RMS of satellite orbits provided by the Analytic Centers during a long time interval are commensurable the RMS of combine orbit positions is no greater than RMS of other satellite positions estimated by any of the Analytic Centers.

  10. Precise GPS orbits for geodesy (United States)

    Colombo, Oscar L.


    The Global Positioning System (GPS) has become, in recent years, the main space-based system for surveying and navigation in many military, commercial, cadastral, mapping, and scientific applications. Better receivers, interferometric techniques (DGPS), and advances in post-processing methods have made possible to position fixed or moving receivers with sub-decimeter accuracies in a global reference frame. Improved methods for obtaining the orbits of the GPS satellites have played a major role in these achievements; this paper gives a personal view of the main developments in GPS orbit determination.

  11. Primary orbital squamous cell carcinoma

    Directory of Open Access Journals (Sweden)

    Ana L. Campos Arbulú


    Full Text Available Primary orbital squamous cell carcinoma is a rare entity. There is little published literature. We report a case of primary squamous cell carcinoma of the orbital soft tissues. Surgical resection offered the best treatment for the patient. Complete resection of the lesion was achieved. The patient received adjuvant radiotherapy due to the proximity of the lesion to the surgical margins. Surgical treatment is feasible and should be considered as part of the surgeon's arsenal. However, therapeutic decisions must be made on a case-by-case basis

  12. Orbital resonances around black holes. (United States)

    Brink, Jeandrew; Geyer, Marisa; Hinderer, Tanja


    We compute the length and time scales associated with resonant orbits around Kerr black holes for all orbital and spin parameters. Resonance-induced effects are potentially observable when the Event Horizon Telescope resolves the inner structure of Sgr A*, when space-based gravitational wave detectors record phase shifts in the waveform during the resonant passage of a compact object spiraling into the black hole, or in the frequencies of quasiperiodic oscillations for accreting black holes. The onset of geodesic chaos for non-Kerr spacetimes should occur at the resonance locations quantified here.

  13. Orbital effects in actinide systems

    International Nuclear Information System (INIS)

    Lander, G.H.


    Actinide magnetism presents a number of important challenges; in particular, the proximity of 5f band to the Fermi energy gives rise to strong interaction with both d and s like conduction electrons, and the extended nature of the 5f electrons means that they can interact with electron orbitals from neighboring atoms. Theory has recently addressed these problems. Often neglected, however, is the overwhelming evidence for large orbital contributions to the magnetic properties of actinides. Some experimental evidence for these effects are presented briefly in this paper. They point, clearly incorrectly, to a very localized picture for the 5f electrons. This dichotomy only enhances the nature of the challenge

  14. AA, closed orbit observation pickup

    CERN Multimedia


    Electrostatic pickups around the circumference of the AA served for the measurement of the closed orbits across the wide momentum range of +- 3% to either side of central orbit. The pickups were of the "shoebox" type, with diagonal cuts, a horizontal and a vertical one mechanically coupled together. They were located where they would not require extra space. The small ones, like the one we see here, were inserted into the vacuum chamber of the BLG (long and narrow) bending magnets. See also 8001372, 8010042, 8010045

  15. AA, closed orbit observation pickup

    CERN Multimedia

    CERN PhotoLab


    Electrostatic pickups around the circumference of the AA served for the measurement of the closed orbits across the wide momentum range of +- 3% to either side of central orbit. The pickups were of the "shoebox" type, with diagonal cuts, a horizontal and a vertical one mechanically coupled together. They were located where they would not require extra space. The wide ones (very wide indeed: 70 cm), like the one we see here, were placed inside the vacuum chamber of the wide quadrupoles QFW, at maximum dispersion. See also 8001372, 8001383, 8010045

  16. AA, closed orbit observation pickup

    CERN Multimedia

    CERN PhotoLab


    Electrostatic pickups around the circumference of the AA served for the measurement of the closed orbits across the wide momentum range of +- 3% to either side of central orbit. The pickups were of the "shoebox" type, with diagonal cuts, a horizontal and a vertical one mechanically coupled together. They were located where they would not require extra space. The wide ones (very wide indeed: 70 cm), like the one we see here, were placed inside the vacuum chamber of the wide quadrupoles, QFW, at maximum dispersion. See also 8001372,8001383, 8010042

  17. AA, closed orbit observation pickup

    CERN Multimedia

    CERN PhotoLab


    Electrostatic pickups around the circumference of the AA served for the measurement of the closed orbits across the wide momentum range of +- 3% to either side of central orbit. The pickups were of the "shoebox" type, with diagonal cuts, a horizontal and a vertical one mechanically coupled together. They were located where they would not require extra space. The small ones, like the one we see here, were inserted into the vacuum chamber of the BLG (long and narrow) bending magnets. Werner Sax contemplates his achievement. See also 8001383, 8010042, 8010045.

  18. Energy and the Elliptical Orbit (United States)

    Nettles, Bill


    In the January 2007 issue of The Physics Teacher, Prentis, Fulton, Hesse, and Mazzino describe a laboratory exercise in which students use a geometrical analysis inspired by Newton to show that an elliptical orbit and an inverse-square law force go hand in hand. The historical, geometrical, and teamwork aspects of the exercise are useful and important. This paper presents an exercise which uses an energy/angular momentum conservation model for elliptical orbits. This exercise can be done easily by an individual student and on regular notebook-sized paper.

  19. Simultaneous bond degradation and bond formation during phenol-formaldehyde curing with wood (United States)

    Daniel J. Yelle; John Ralph


    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-...

  20. Bond Pricing with Default Risk


    Saa-Requejo, Jesus; Santa-Clara, Pedro


    We offer a new model for pricing bonds subject to default risk. The event of default is remodeled as the first time that a state variable that captures the solvency of the issue goes below a certain level. The payoff to the bond in case of default is a constant fraction of the value of a security with the same promised payoffs but without the risk of default. We show that our model is very tractable under different models of interest rate risk and of the interaction between default risk and i...

  1. Nature of chemical bond through positron angular correlation

    International Nuclear Information System (INIS)

    Ramasamy, S.; Nagarajan, T.


    Two photon angular distribution of positron annihilation is measured for compounds (1) m- and (2) p-nitroanilines, (3) m- and (4) p-methylsulphonyl-N, N-dimethylanilines and (5) p-phenylthio- and (6) p-phenoxyanilines in order to investigate the phenomenon of resonance and the involvement of d-orbitals of sulphur in chemical bonding. The FWHM is the same (10.8 mrad) for compounds (1) and (2) indicating that the resonance in the p-isomer does not change the annihilation characteristic much. The measured FWHM (9.4 mrad) for compound (4) is much broader than that of compound (3) (FWHM = 7.7 mrad). In the case of p-isomer, there is the involvement of d-orbitals of sulphur in bond formation. FWHM for compounds (5) and (6) are almost same (8.4 mrad). In this pair the only difference is that the sulphur in one case is replaced by oxygen in the other. Since there is not enough scope for excess electrons to be accomodated at oxygen or sulphur, there is no preferential annihilation of positron at these centres. (auth.)

  2. Multi-layered foil capture of micrometeoroids and orbital debris in low Earth orbit (United States)

    Kearsley, A.; Graham, G.

    Much of our knowledge concerning the sub-millimetre orbital debris population that poses a threat to orbiting satellites has been gleaned from examination of surfaces retrieved and subsequently analysed as part of post-flight investigations. The preservation of the hypervelocity impact-derived remnants located on these surfaces is very variable, whether of space debris or micrometeoroid origin. Whilst glass and metallic materials show highly visible impact craters when examined using optical and electron microscopes, complex mixing between the target material and the impacting particle may make unambiguous interpretation of the impactor origin difficult or impossible. Our recent detailed examination of selected multi-layered insulation (MLI) foils from the ISAS Space Flyer Unit (SFU), and our preliminary study of NASA's Trek blanket, exposed on the Mir station, show that these constructions have the potential to preserve abundant residue material of a quality sufficient for detailed analysis. Although there are still limitations on the recognition of certain sources of orbital debris, the foils complement the metal and glass substrates. We suggest that a purpose-built multi-layered foil structure may prove to be extremely effective for rapid collection and unambiguous analysis of impact- derived residues. Such a collector could be used an environmental monitor for ISS, as it would have low mass, high durability, easy deployment, recovery and storage, making it an economically viable and attractive option.

  3. Cryosolution infrared study of hydrogen bonded halothane acetylene complex (United States)

    Melikova, S. M.; Rutkowski, K. S.; Rospenk, M.


    The interactions between halothane (2-bromo-2-chloro-1,1,1-trifluoroethane) and acetylene (C2H2) are studied by FTIR spectroscopy. Results obtained in liquid cryosolutions in Kr suggest weak complex formation stabilized by H - bond. The complexation enthalpy (∼11 kJ/mol) is evaluated in a series of temperature measurements (T ∼ 120-160 K) of integrated intensity of selected bands performed in liquefied Kr. The quantum chemical MP2/6-311++G(2d,2p) calculations predict four different structures of the complex. The most stable and populated (94% at T∼120 K) structure corresponds to the H - bond between H atom of halothane and pi-electron of triple bond between C atoms of acetylene. Wave numbers of vibrational bands of the most stable structure are calculated in anharmonic approximation implemented in Gaussian program.

  4. Ab Initio Study of the Dynamical Si–O Bond Breaking Event in α-Quartz

    International Nuclear Information System (INIS)

    Su Rui; Zhang Hong; Han Wei; Chen Jun


    The Si–O bond breaking event in the α-quartz at the first triplet (T_1) excitation state is studied by using ab initio molecular dynamics (AIMD) and nudged elastic band calculations. A meta-stable non-bridging oxygen hole center and E′ center (NBOHC-E′) is observed in the AIMD which consists of a broken Si–O bond with a Si–O distance of 2.54 Å. By disallowing the re-bonding of the Si and O atoms, another defect configuration (III-Si/V-Si) is obtained and validated to be stable at both ground and excitation states. The NBOHC-E′ is found to present on the minimal energy pathway of the initial to III-Si/V-Si transition, showing that the generating of the NBOHC-E′ is an important step of the excitation induced structure defect. The energy barriers to produce the NBOHC-E′ and III-Si/V-Si defects are calculated to be 1.19 and 1.28 eV, respectively. The electronic structures of the two defects are calculated by the self-consistent GW calculations and the results show a clear electron transition from the bonding orbital to the non-bonding orbital. (paper)

  5. Orbital computed tomography: technical aspects

    International Nuclear Information System (INIS)

    Beck, T.J.; Rosenbaum, A.E.; Miller, N.R.


    Computed tomographic scanning has revolutionized the diagnosis and management of orbital disease. The best use of this methodology requires knowledge of the principles and appropriate attention to scanning protocols. Computed tomographic scanning of the orbit is a demanding technique requiring thin sections through planes precisely positioned from the topographical anatomy. Ideally, orbital CT should include both transverse axial and coronal sections: The pathological condition and its plane of growth will influence the selection of the optimal plane or section. Coronal sections may be obtained either directly or indirectly by computer reconstruction from contiguous transverse images. Sagittal or oblique sections or both also are useful and may be obtained directly or indirectly. Difficulty in patient positioning may preclude direct sagittal imaging, however. The use of intravenous contrast enhancement is not necessary as a routine technique unless a mass is identified or suspected. Where surgical resection or biopsy of a space-occupying lesion is contemplated, contrast enhancement can be valuable in assessing relative vascularity and aiding diagnostic specificity. It should be continually emphasized that CT is a powerful technology which, in orbital diagnosis, produces the highest yield when clinician and radiologist collaborate in the radiodiagnostic workup. The clinical information supplied by the referring ophthalmologist is used by the radiologist both in the selection of the appropriate techniques for investigation and in striving to achieve the most specific conclusion

  6. Getting a Crew into Orbit (United States)

    Riddle, Bob


    Despite the temporary setback in our country's crewed space exploration program, there will continue to be missions requiring crews to orbit Earth and beyond. Under the NASA Authorization Act of 2010, NASA should have its own heavy launch rocket and crew vehicle developed by 2016. Private companies will continue to explore space, as well. At the…

  7. Closed orbit analysis for RHIC

    International Nuclear Information System (INIS)

    Milutinovic, J.; Ruggiero, A.G.


    We examine the effects of four types of errors in the RHIC dipoles and quadrupoles on the on-momentum closed orbit in the machine. We use PATRIS both to handle statistically the effects of kick-modeled errors and to check the performance of the Fermilab correcting scheme in a framework of a more realistic modeling. On the basis of the accepted rms values of the lattice errors, we conclude that in about 40% of all studied cases the lattice must be to some extent pre-corrected in the framework of the so-called ''first turn around strategy,'' in order to get a closed orbit within the aperture limitations at all and, furthermore, for approximately 2/3 of the remaining cases we find that a single pass algorithm of the Fermilab scheme is not sufficient to bring closed orbit distortions down to acceptable levels. We have modified the scheme and have allowed repeated applications of the otherwise unchanged three bump method and in doing so we have been able to correct the orbit in a satisfactory manner. 4 refs., 2 figs., 3 tabs

  8. DOT strategies versus orbiter strategies

    NARCIS (Netherlands)

    Rutten, R.J.


    The Dutch Open Telescope is a high-resolution solar imager coming on-line at La Palma. The definition of the DOT science niche, strategies, and requirements resemble Solar Orbiter considerations and deliberations. I discuss the latter in the light of the former, and claim that multi-line observation


    African Journals Online (AJOL)

    Plastic and Reconstructive Surgery Unit, National Orthopaedic Hospital, Enugu, Nigeria. ABSTRAC"H". Congenital orbital teratomas are rare. This is a case report of an otherwise .... aspirate showed fairly cloudy, blood-tinged straw- coloured fluid with no malignant cells or organisms. Two histopathology reports of 3cm/ ...


    Energy Technology Data Exchange (ETDEWEB)

    Wright, D. J.; Wittenmyer, R. A.; Tinney, C. G.; Bentley, J. S.; Zhao, Jinglin, E-mail: [Department of Astronomy and Australian Centre for Astrobiology, School of Physics, University of New South Wales, NSW 2052 (Australia)


    We use archival HARPS spectra to detect three planets orbiting the M3 dwarf Wolf 1061 (GJ 628). We detect a 1.36 M{sub ⊕} minimum-mass planet with an orbital period P = 4.888 days (Wolf 1061b), a 4.25 M{sub ⊕} minimum-mass planet with orbital period P = 17.867 days (Wolf 1061c), and a likely 5.21 M{sub ⊕} minimum-mass planet with orbital period P = 67.274 days (Wolf 1061d). All of the planets are of sufficiently low mass that they may be rocky in nature. The 17.867 day planet falls within the habitable zone for Wolf 1061 and the 67.274 day planet falls just outside the outer boundary of the habitable zone. There are no signs of activity observed in the bisector spans, cross-correlation FWHMs, calcium H and K indices, NaD indices, or Hα indices near the planetary periods. We use custom methods to generate a cross-correlation template tailored to the star. The resulting velocities do not suffer the strong annual variation observed in the HARPS DRS velocities. This differential technique should deliver better exploitation of the archival HARPS data for the detection of planets at extremely low amplitudes.

  11. Orbital meningioma, the Utrecht experience

    NARCIS (Netherlands)

    Mourits, Maarten Ph.; Berkelbach van der Sprenkel, Jan Willem


    AIMS. 1) To evaluate epidemiological data (age, gender, initial complaints, and ophthalmic findings) of a patient cohort with a primary or secondary orbital meningioma. 2) To evaluate the clinical course of these patients. 3) To evaluate the outcome of treatment. PATIENTS AND METHODS. All

  12. Nuclear propulsion for orbital transfer

    International Nuclear Information System (INIS)

    Beale, G.A.; Lawrence, T.J.


    The state of the art in nuclear propulsion for orbital transfer is discussed. Cryogenic propulsion, electric propulsion, solar-thermal propulsion and direct nuclear propulsion are examined in this context. New technologies with exceptional promise are addressed, emphasizing the particle test bed nuclear engine

  13. Reaction-bonded silicon nitride

    International Nuclear Information System (INIS)

    Porz, F.


    Reaction-bonded silicon nitride (RBSN) has been characterized. The oxidation behaviour in air up to 1500 0 C and 3000 h and the effects of static and cyclic oxidation on room-temperature strength have been studied. (orig./IHOE) [de

  14. Breaking Rules – Making Bonds

    Indian Academy of Sciences (India)

    IAS Admin

    unusual because it has a pair of non-bonding electrons. So we would classify it ... you would expect the boron to be electron rich with a formal oxidation state of ... Principles of Structure and Reactivity, 4th Edition, Pearson Education, 2008. [3].

  15. Essays on European bond markets

    NARCIS (Netherlands)

    Cheung, Y.C.


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

  16. Analysis of Disulfide Bond Formation

    NARCIS (Netherlands)

    Braakman, Ineke; Lamriben, Lydia; van Zadelhoff, Guus; Hebert, Daniel N.


    In this unit, protocols are provided for detection of disulfide bond formation in cultures of intact cells and in an in vitro translation system containing isolated microsomes or semi-permeabilized cells. First, the newly synthesized protein of interest is biosynthetically labeled with radioactive

  17. [Posterior ceramic bonded partial restorations]. (United States)

    Mainjot, Amélie; Vanheusden, Alain


    Posterior ceramic bonded partial restorations are conservative and esthetic approaches for compromised teeth. Overlays constitute a less invasive alternative for tooth tissues than crown preparations. With inlays and onlays they are also indicated in case of full arch or quadrant rehabilitations including several teeth. This article screens indications and realization of this type of restorations.

  18. Adhesive bonding of wood materials (United States)

    Charles B. Vick


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

  19. Orbital roof encephalocele mimicking a destructive neoplasm. (United States)

    Alsuhaibani, Adel H; Hitchon, Patrick W; Smoker, Wendy R K; Lee, Andrew G; Nerad, Jeffrey A


    The purpose of this case report is to report an orbital roof encephalocele mimicking a destructive orbital neoplasm. Orbital roof encephalocele is uncommon but can mimic neoplasm. One potential mechanism for the orbital roof destruction is a post-traumatic "growing orbital roof fracture." The growing fracture has been reported mostly in children but can occur in adults. Alternative potential etiologies for the encephalocele are discussed, including Gorham syndrome. Orbital roof encephalocele is uncommon in adults, and the findings can superficially resemble an orbital neoplasm. Radiographic and clinical features that might suggest the correct diagnosis include a prior history of trauma, overlying frontal lobe encephalomalacia without significant mass effect or edema, and an orbital roof defect. The "growing fracture" mechanism may be a potential explanation for the orbital roof destruction in some cases.

  20. A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions

    International Nuclear Information System (INIS)

    Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon


    Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH···N and NH···O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1 , respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

  1. A computational study of dimers and trimers of nitrosyl hydride: Blue shift of NH bonds that are involved in H-bond and orthogonal interactions (United States)

    Solimannejad, Mohammad; Massahi, Shokofeh; Alkorta, Ibon


    Ab initio calculations at MP2/aug-cc-pVTZ level were used to analyze the interactions between nitrosyl hydride (HNO) dimers and trimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Nine different structures have been obtained for the trimers. Three types of interactions are observed, NH⋯N and NH⋯O hydrogen bonds and orthogonal interaction between the lone pair of the oxygen with the electron-deficient region of the nitrogen atom. Stabilization energies of dimers and trimers including BSSE and ZPE are in the range 4-8 kJ mol -1 and 12-19 kJ mol -1, respectively. Blue shift of NH bond upon complex formation in the ranges between 30-80 and 14,114 cm -1 is predicted for dimers and trimers, respectively.

  2. The globe and orbit in Laron syndrome. (United States)

    Kornreich, L; Konen, O; Lilos, P; Laron, Z


    Patients with LS have an inborn growth hormone resistance, resulting in failure to generate IGF-1. The purpose of this study was to evaluate the size of the eye and orbit in LS. We retrospectively reviewed the MR imaging of the brain in 9 patients with LS for the following parameters: axial diameter of the globe, interzygomatic distance, perpendicular distance from the interzygomatic line to margins of the globe, medial-to-lateral diameter of the orbit at the anterior orbital rim, distance from the anterior orbital rim to the anterior globe, maximal distance between the medial walls of the orbits, lateral orbital wall angle, lateral orbital wall length, and mediolateral thickness of the intraorbital fat in the most cranial image of the orbit. All measurements were made bilaterally. Twenty patients referred for MR imaging for unrelated reasons served as control subjects. Compared with the control group, the patients with LS had a significantly smaller maximal globe diameter and shallower but wider orbits due to a shorter lateral wall, a smaller medial distance between the orbits, and a larger angle of the orbit. The ratio between the most anterior orbital diameter and the globe was greater than that in controls. The position of the globe was more anterior in relation to the interzygomatic line. Shallow and wide orbits and small globes relative to orbital size are seen in LS and may be secondary to IGF-1 deficiency.

  3. Probability of coincidental similarity among the orbits of small bodies - I. Pairing (United States)

    Jopek, Tadeusz Jan; Bronikowska, Małgorzata


    Probability of coincidental clustering among orbits of comets, asteroids and meteoroids depends on many factors like: the size of the orbital sample searched for clusters or the size of the identified group, it is different for groups of 2,3,4,… members. Probability of coincidental clustering is assessed by the numerical simulation, therefore, it depends also on the method used for the synthetic orbits generation. We have tested the impact of some of these factors. For a given size of the orbital sample we have assessed probability of random pairing among several orbital populations of different sizes. We have found how these probabilities vary with the size of the orbital samples. Finally, keeping fixed size of the orbital sample we have shown that the probability of random pairing can be significantly different for the orbital samples obtained by different observation techniques. Also for the user convenience we have obtained several formulae which, for given size of the orbital sample can be used to calculate the similarity threshold corresponding to the small value of the probability of coincidental similarity among two orbits.

  4. Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory. (United States)

    Hoffmann, Mark R; Helgaker, Trygve


    A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

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

    Kern, Julie M; Radford, Andrew N


    Strong social bonds form between individuals in many group-living species, and these relationships can have important fitness benefits. When responding to vocalizations produced by groupmates, receivers are expected to adjust their behaviour depending on the nature of the bond they share with the signaller. Here we investigate whether the strength of the signaller-receiver social bond affects response to calls that attract others to help mob a predator. Using field-based playback experiments on a habituated population of wild dwarf mongooses (Helogale parvula), we first demonstrate that a particular vocalization given on detecting predatory snakes does act as a recruitment call; receivers were more likely to look, approach and engage in mobbing behaviour than in response to control close calls. We then show that individuals respond more strongly to these recruitment calls if they are from groupmates with whom they are more strongly bonded (those with whom they preferentially groom and forage). Our study, therefore, provides novel evidence about the anti-predator benefits of close bonds within social groups. © 2016 The Author(s).

  6. Manipulation and application of orbital ordering

    International Nuclear Information System (INIS)

    Sheng Zhigao; Sun Yuping


    Under certain conditions, the orbits of the outmost shell electrons in strong correlated materials can be localized in order, which gives birth to so-called orbital ordering. During the construction or destruction of the orbital ordering, strongly correlated materials show fruitful quantum critical phenomena with great potential for future applications. We first present the mechanism for the construction of orbital ordering. Then, some physical properties associated with orbits are discussed. Finally, we emphasize the key points and progress in the research of orbital ordering controlling. (authors)

  7. Strength of Bond Covenants and Bond Assessment Framework

    Directory of Open Access Journals (Sweden)

    Noel Yahanpath


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

  8. Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization (United States)

    Litofsky, Joshua; Viswanathan, Rama


    Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

  9. Tautomerism, ionization, and bond dissociations of 5-nitro-2,4-dihydro-3H-1,2,4-triazolone.

    NARCIS (Netherlands)

    Harris, N.J.; Lammertsma, K.


    Tautomerization, ionization, and bond dissociations of the insensitive high-energy explosive 5-nitro-2,4-dihydro-3H-1,2,4-triazolone (NTO) were studied by molecular orbital SCF and MP2 theories and with the Becke3LYP hybrid density functional using the 6-31+G* and 6-311+G** basis sets. Energies

  10. Trends in Strong Chemical Bonding in C2, CN, CN-, CO, N2, NO, NO+, and O2

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta


    The strong chemical bonds between C, N, and O play a central role in chemistry, and their formation and cleavage are critical steps in very many catalytic processes. The close-lying molecular orbital energies and large correlation effects pose a challenge to electronic structure calculations and ...

  11. Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO2, PrO2, and TbO2. (United States)

    Minasian, Stefan G; Batista, Enrique R; Booth, Corwin H; Clark, David L; Keith, Jason M; Kozimor, Stosh A; Lukens, Wayne W; Martin, Richard L; Shuh, David K; Stieber, S Chantal E; Tylisczcak, Tolek; Wen, Xiao-Dong


    Understanding the nature of covalent (band-like) vs ionic (atomic-like) electrons in metal oxides continues to be at the forefront of research in the physical sciences. In particular, the development of a coherent and quantitative model of bonding and electronic structure for the lanthanide dioxides, LnO 2 (Ln = Ce, Pr, and Tb), has remained a considerable challenge for both experiment and theory. Herein, relative changes in mixing between the O 2p orbitals and the Ln 4f and 5d orbitals in LnO 2 are evaluated quantitatively using O K-edge X-ray absorption spectroscopy (XAS) obtained with a scanning transmission X-ray microscope and density functional theory (DFT) calculations. For each LnO 2 , the results reveal significant amounts of Ln 5d and O 2p mixing in the orbitals of t 2g (σ-bonding) and e g (π-bonding) symmetry. The remarkable agreement between experiment and theory also shows that significant mixing with the O 2p orbitals occurs in a band derived from the 4f orbitals of a 2u symmetry (σ-bonding) for each compound. However, a large increase in orbital mixing is observed for PrO 2 that is ascribed to a unique interaction derived from the 4f orbitals of t 1u symmetry (σ- and π-bonding). O K-edge XAS and DFT results are compared with complementary L 3 -edge and M 5,4 -edge XAS measurements and configuration interaction calculations, which shows that each spectroscopic approach provides evidence for ground state O 2p and Ln 4f orbital mixing despite inducing very different core-hole potentials in the final state.

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

    DEFF Research Database (Denmark)

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


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

  13. The adhesive bonding of beryllium structural components

    International Nuclear Information System (INIS)

    Fullerton-Batten, R.C.


    Where service conditions permit, adhesive bonding is a highly recommendable, reliable means of joining beryllium structural parts. Several important programs have successfully used adhesive bonding for joining structural and non-structural beryllium components. Adhesive bonding minimizes stress concentrations associated with other joining techniques and considerably improves fatigue resistance. In addition, no degradation of base metal properties occur. In many instances, structural joints can be fabricated more cheaply by adhesive bonding or in combination with adhesive bonding than by any other method used alone. An evaluation program on structural adhesive bonding of beryllium sheet components is described. A suitable surface pretreatment for beryllium adherends prior to bonding is given. Tensile shear strength and fatigue properties of FM 1000 and FM 123-5 adhesive bonded joints are reviewed and compared with data obtained from riveted joints of similar geometry. (author)

  14. Manufacturing study of beryllium bonded structures

    International Nuclear Information System (INIS)

    Onozuka, M.; Hirai, S.; Kikuchi, K.; Oda, Y.; Shimizu, K.


    Manufacturing study has been conducted on Be-bonded structures employed in the first-wall panel of the blanket system for the ITER. For Be tiles bonded to the Cu-Cr-Zr alloy heat sink with stainless-steel cooling pipes, a one-axis hot press with two heating process has been used to bond the three materials. First, Cu-alloy and SS materials are bonded diffusively. Then, Be tiles are bonded to the pre-bonded structure under 20 MPa and at 560 degree C. An Al-Si base interlayer has been used to bond Be to the Cu-Alloy. Because of the limited heat processes using a conventional hot press, the manufacturing cost can be minimized. Using the above bonding techniques, a partial mockup of a blanket first-wall panel with 16 Be tiles (with 50 mm in size) has been successfully manufactured. (author)

  15. Pursuit/evasion in orbit (United States)

    Kelley, H. J.; Cliff, E. M.; Lutze, F. H.


    Maneuvers available to a spacecraft having sufficient propellant to escape an antisatellite satellite (ASAT) attack are examined. The ASAT and the evading spacecraft are regarded as being in circular orbits, and equations of motion are developed for the ASAT to commence a two-impulse maneuver sequence. The ASAT employs thrust impulses which yield a minimum-time-to-rendezvous, considering available fuel. Optimal evasion is shown to involve only in-plane maneuvers, and begins as soon as the ASAT launch information is gathered and thrust activation can be initiated. A closest approach, along with a maximum evasion by the target spacecraft, is calculated to be 14,400 ft. Further research to account for ASATs in parking orbit and for generalization of a continuous control-modeled differential game is indicated.

  16. Neutron stars with orbiting light

    International Nuclear Information System (INIS)

    Lukacs, B.


    There is a wide-spread belief in the literature of relativistic astrophysics concerning nonsingular final states of the stellar evolution: the external gravitational field of a physically nonsingular central symmetric body (e.g. a neutron star) is asymptotically empty and simple, i.e. there are no closed or trapped light-like causal geodesics. Present paper shows that this belief is false: some examples are presented for nonsingular bodies with various equations of state, around which there are closed light-like trajectories: 'orbiting light'. The reality of the used equations of state is discussed in detail. Present state of particle physics does not establish the existence of matter with such equations of state, but the hypothetical subquark level of matter may have such equation of state, thus 'subquark-stars' may exist with orbiting light around them. So the criterion of 'nonsingularity' must be further analyzed and accurately defined. (D.Gy.) 24 refs.; 5 figs

  17. Orbit monitoring in the SLC

    International Nuclear Information System (INIS)

    Sanchez-Chopitea, L.; Emma, P.; Van Olst, D.


    Beam orbits in the SLC are monitored in real time and the data is stored for future trend and correlation analysis. A background process acquires Beam Position Monitor (BPM) and Toroid data on a periodic basis and saves the general quantities such as orbit RMS and beam intensity in addition to the individual readings. Some of this data is archived by the SLC History Buffer facility and the rest is saved in files for later analysis. This has permitted the tracing of interaction point instabilities to specific devices as far away as the damping rings. In addition, the data is displayed for the operators both in summary and in full form. The different displays can be configured from the control consoles. 2 refs., 5 figs

  18. [Orbital decompression in Grave's ophtalmopathy]. (United States)

    Longueville, E


    Graves disease orbitopathy is a complex progressive inflammatory disease. Medical treatment remains in all cases the proposed treatment of choice. Surgical treatment by bone decompression can be considered as an emergency mainly in cases of optic neuropathy or ocular hypertension not being controlled medically or in post-traumatic exophthalmos stage. Emergency bone decompression eliminates compression or stretching of the optic nerve allowing visual recovery. The uncontrolled ocular hypertension will benefit from decompression. The normalization of intraocular pressure may be obtained by this surgery or if needed by the use of postoperative antiglaucoma drops or even filtration surgery. In all operated cases, the IOP was normalized with an average decrease of 7.71 mmHg and a cessation of eye drops in 3/7 cases. Regarding sequelae, our therapeutic strategy involves consecutively surgery of the orbit, extraocular muscles and eyelids. The orbital expansion gives excellent results on the cosmetic level and facilitates the implementation of subsequent actions.

  19. Robustness analysis method for orbit control (United States)

    Zhang, Jingrui; Yang, Keying; Qi, Rui; Zhao, Shuge; Li, Yanyan


    Satellite orbits require periodical maintenance due to the presence of perturbations. However, random errors caused by inaccurate orbit determination and thrust implementation may lead to failure of the orbit control strategy. Therefore, it is necessary to analyze the robustness of the orbit control methods. Feasible strategies which are tolerant to errors of a certain magnitude can be developed to perform reliable orbit control for the satellite. In this paper, first, the orbital dynamic model is formulated by Gauss' form of the planetary equation using the mean orbit elements; the atmospheric drag and the Earth's non-spherical perturbations are taken into consideration in this model. Second, an impulsive control strategy employing the differential correction algorithm is developed to maintain the satellite trajectory parameters in given ranges. Finally, the robustness of the impulsive control method is analyzed through Monte Carlo simulations while taking orbit determination error and thrust error into account.

  20. Management of ocular, orbital, and adnexal trauma

    International Nuclear Information System (INIS)

    Spoor, T.C.; Nesi, F.A.


    This book contains 20 chapters. Some of the chapter titles are: The Ruptured Globe: Primary Care; Corneal Trauma, Endophthalmitis; Antibiotic Usage; Radiology of Orbital Trauma; Maxillofacial Fractures; Orbital Infections; and Basic Management of Soft Tissue Injury

  1. Electrostatic Potential Maps and Natural Bond Orbital Analysis: Visualization and Conceptualization of Reactivity in Sanger's Reagent (United States)

    Mottishaw, Jeffery D.; Erck, Adam R.; Kramer, Jordan H.; Sun, Haoran; Koppang, Miles


    Frederick Sanger's early work on protein sequencing through the use of colorimetric labeling combined with liquid chromatography involves an important nucleophilic aromatic substitution (S[subscript N]Ar) reaction in which the N-terminus of a protein is tagged with Sanger's reagent. Understanding the inherent differences between this S[subscript…

  2. Weld bonding of stainless steel

    DEFF Research Database (Denmark)

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


    . The overall assessment of the weld bonding process is made using several commercial adhesives with varying working times under different surface conditions. The quality of the resulting joints is evaluated by means of macroetching observations, tension-shear tests and peel tests. The theoretical investigation......This paper presents a comprehensive theoretical and experimental investigation of the weld bonding process with the purpose of evaluating its relative performance in case of joining stainless steel parts, against alternative solutions based on structural adhesives or conventional spot-welding...... of the process consists of numerical predictions based on the commercial finite element program SORPAS with the purpose of establishing the most favourable parameters that allow spot-welding through the adhesives....

  3. Structure and bonding in clusters

    International Nuclear Information System (INIS)

    Kumar, V.


    We review here the recent progress made in the understanding of the electronic and atomic structure of small clusters of s-p bonded materials using the density functional molecular dynamics technique within the local density approximation. Starting with a brief description of the method, results are presented for alkali metal clusters, clusters of divalent metals such as Mg and Be which show a transition from van der Waals or weak chemical bonding to metallic behaviour as the cluster size grows and clusters of Al, Sn and Sb. In the case of semiconductors, we discuss results for Si, Ge and GaAs clusters. Clusters of other materials such as P, C, S, and Se are also briefly discussed. From these and other available results we suggest the possibility of unique structures for the magic clusters. (author). 69 refs, 7 figs, 1 tab

  4. Dynamique des orbites fortement elliptiques


    Lion , Guillaume


    Most of the orbits of artificial satellites around the Earth have relatively low eccentricities. The calculation of their trajectories is very well under control, either by means of numerical methods when it comes to focus on accuracy and comparing observations, or either through analytical or semi-analytical theories to optimize the speed of calculations. This second category is used, in particular, for computing many long-term trajectories that could help to ensure the security and safety o...

  5. Superbanana orbits in stellarator geometries

    International Nuclear Information System (INIS)

    Derr, J.A.; Shohet, J.L.


    The presence of superbanana orbit types localized to either the interior or the exterior of stellarators and torsatrons is numerically investigated for 3.5 MeV alpha particles. The absence of the interior superbanana in both geometries is found to be due to non-conservation of the action. Exterior superbananas are found in the stellarator only, as a consequence of the existence of closed helical magnetic wells. No superbananas of either type are found in the torsatron

  6. Orbital Volumetry in Graves' Orbitopathy

    DEFF Research Database (Denmark)

    Al-Bakri, Moug; Rasmussen, Åse Krogh; Thomsen, Carsten


    were retrospectively analyzed. Thirteen patients imaged for unilateral orbital fractures served as controls. Results. The retrobulbar muscle volume was 2.1 ± 0.5 cm(3) (mean ± SD) in controls, 4.3 ± 1.5 cm(3) in GO without DON, and 4.7 ± 1.7 cm(3) in GO with DON. The retrobulbar fat volume was 5.4 ± 1...

  7. Bond graph modeling of centrifugal compression systems


    Uddin, Nur; Gravdahl, Jan Tommy


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

  8. A Cat Bond Premium Puzzle?


    Vivek J. Bantwal; Howard C. Kunreuther


    Catastrophe Bonds whose payoffs are tied to the occurrence of natural disasters offer insurers the ability to hedge event risk through the capital markets that could otherwise leave them insolvent if concentrated solely on their own balance sheets. At the same time, they offer investors a unique opportunity to enhance their portfolios with an asset that provides an attractive return that is uncorrelated with typical financial securities Despite its attractiveness, spreads in this market remai...

  9. A new kinematical definition of orbital eccentricity

    Directory of Open Access Journals (Sweden)

    Ninković S.


    Full Text Available A new concept of orbital eccentricity is given. The dimensionless quantities proposed in the present paper to serve as orbital eccentricities have a kinematical nature. The purpose is to use them in describing the motion for the case of three-dimensional orbits. A comparison done for nearly planar orbits shows that the values of the eccentricities proposed here do not differ significantly from those corresponding to the eccentricities of geometric nature usually applied.

  10. An Ontological Architecture for Orbital Debris Data


    Rovetto, Robert J.


    The orbital debris problem presents an opportunity for inter-agency and international cooperation toward the mutually beneficial goals of debris prevention, mitigation, remediation, and improved space situational awareness (SSA). Achieving these goals requires sharing orbital debris and other SSA data. Toward this, I present an ontological architecture for the orbital debris domain, taking steps in the creation of an orbital debris ontology (ODO). The purpose of this ontological system is to ...

  11. Algorithms for orbit control on SPEAR

    International Nuclear Information System (INIS)

    Corbett, J.; Keeley, D.; Hettel, R.; Linscott, I.; Sebek, J.


    A global orbit feedback system has been installed on SPEAR to help stabilize the position of the photon beams. The orbit control algorithms depend on either harmonic reconstruction of the orbit or eigenvector decomposition. The orbit motion is corrected by dipole corrector kicks determined from the inverse corrector-to-bpm response matrix. This paper outlines features of these control algorithms as applied to SPEAR

  12. A Moessbauer effect study of the bonding in several organoiron carbonyl clusters

    International Nuclear Information System (INIS)

    Long, G.J.; O'Brien, J.F.


    After a brief review of the applications of the Moessbauer effect to cyclopentadienyl containing compounds, the chemistry and spectral properties of the various iron carbonyl complexes are described. The electronic properties of a series of trinuclear and tetranuclear organoiron clusters have been investigated through Fenske-Hall self-consistent field molecular orbital calculations, and the results are compared with the Moessbauer effect isomer shifts. A linear correlation is found between the Slater effective nuclear charge, as calculated from the Fenske-Hall partial orbital occupancy factors, and the isomer shift. In these compounds the 4s orbital populations are rather constant. However, the cis and trans isomers of [CpFe(CO) 2 ] 2 have a significantly lower 4s orbital populations. In this case, the reduced 4s population must be accounted for by adding it to the effective nuclear charge to obtain a good correlation with the isomer shift. (orig.)

  13. Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study. (United States)

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


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

  14. Simple inorganic complexes but intricate hydrogen bonding ...

    Indian Academy of Sciences (India)


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

  15. 75 FR 39730 - Tribal Economic Development Bonds (United States)


    ... DEPARTMENT OF THE TREASURY Tribal Economic Development Bonds AGENCY: Department of the Treasury... (``Treasury'') seeks comments from Indian Tribal Governments regarding the Tribal Economic Development Bond... governments, known as ``Tribal Economic Development Bonds,'' under Section 7871(f) of the Internal Revenue...

  16. 30 CFR 800.21 - Collateral bonds. (United States)


    ... 30 Mineral Resources 3 2010-07-01 2010-07-01 false Collateral bonds. 800.21 Section 800.21 Mineral... FOR SURFACE COAL MINING AND RECLAMATION OPERATIONS UNDER REGULATORY PROGRAMS § 800.21 Collateral bonds. (a) Collateral bonds, except for letters of credit, cash accounts, and real property, shall be...

  17. Are Stock and Corporate Bond Markets Integrated?

    NARCIS (Netherlands)

    van Zundert, J.; Driessen, Joost


    This study explores the cross-sectional integration of stock and corporate bond markets by comparing a firm’s expected stock return, as implied by corporate bond spreads, to its realized stock return. We compute expected corporate bond returns by correcting credit spreads for expected losses due to

  18. 36 CFR 9.48 - Performance bond. (United States)


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

  19. Environmentally dependent bond-order potentials: New ...

    Indian Academy of Sciences (India)

    Environmentally dependent bond-order potentials: New developments and applications ... for modelling amorphous structure we found that the and bond integrals are not only transferable between graphite and diamond structures but they are also strongly anisotropic due to inter-plan bonding between graphite sheets.

  20. Low temperature anodic bonding to silicon nitride

    DEFF Research Database (Denmark)

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


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

  1. Liquidity risk premia in corporate bond markets

    NARCIS (Netherlands)

    Driessen, J.J.A.G.; de Jong, F.C.J.M.


    This paper explores the role of liquidity risk in the pricing of corporate bonds. We show that corporate bond returns have significant exposures to fluctuations in treasury bond liquidity and equity market liquidity. Further, this liquidity risk is a priced factor for the expected returns on

  2. 25 CFR 216.8 - Performance bond. (United States)


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

  3. 43 CFR 23.9 - Performance bond. (United States)


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

  4. 36 CFR 223.35 - Performance bond. (United States)


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

  5. 36 CFR 9.13 - Performance bond. (United States)


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

  6. 27 CFR 24.146 - Bonds. (United States)


    ... 27 Alcohol, Tobacco Products and Firearms 1 2010-04-01 2010-04-01 false Bonds. 24.146 Section 24.146 Alcohol, Tobacco Products and Firearms ALCOHOL AND TOBACCO TAX AND TRADE BUREAU, DEPARTMENT OF THE.... (c) Wine vinegar plant bond. The proprietor of a wine vinegar plant who withdraws wine from a bonded...

  7. Atom-specific look at the surface chemical bond using x-ray emission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nilsson, A.; Wassdahl, N.; Weinelt, M. [Uppsala Univ. (Sweden)] [and others


    CO and N{sub 2} adsorbed on the late transition metals have become prototype systems regarding the general understanding of molecular adsorption. It is in general assumed that the bonding of molecules to transition metals can be explained in terms of the interaction of the frontier HOMO and LUMO molecular orbitals with the d-orbitals. In such a picture the other molecular orbitals should remain essentially the same as in the free molecule. For the adsorption of the isoelectronic molecules CO and N{sub 2} this has led to the so called Blyholder model i.e., a synergetic {sigma} (HOMO) donor and {pi} (LUMO) backdonation bond. The authors results at the ALS show that such a picture is oversimplified. The direct observation and identification of the states related to the surface chemical bond is an experimental challenge. For noble and transition metal surfaces, the adsorption induced states overlap with the metal d valence band. Their signature is therefore often obscured by bulk substrate states. This complication has made it difficult for techniques such as photoemission and inverse photoemission to provide reliable information on the energy of chemisorption induced states and has left questions unanswered regarding the validity of the frontier orbitals concept. Here the authors show how x-ray emission spectroscopy (XES), in spite of its inherent bulk sensitivity, can be used to investigate adsorbed molecules. Due to the localization of the core-excited intermediate state, XE spectroscopy allows an atomic specific separation of the valence electronic states. Thus the molecular contributions to the surface measurements make it possible to determine the symmetry of the molecular states, i.e., the separation of {pi} and {sigma} type states. In all the authors can obtain an atomic view of the electronic states involved in the formation of the chemical bond to the surface.

  8. On the physical nature and chemical utility of Kohn-Sham orbitals

    International Nuclear Information System (INIS)

    Baerends, E.J.


    Density functional calculations almost invariably use the one-electron Kohn-Sham orbitals to calculate the electron density. It is sometimes stated that these KS orbitals have no special physical meaning, but are constructs, arising in the KS formulation of DFT, that are only useful to obtain the density. We will argue that on the contrary the KS orbitals are often very similar to the molecular orbitals that arise in the Hartree-Fock model. When they differ the Kohn-Sham orbitals have certain advantageous properties and correspond in fact more closely to the orbitals used explicitly or implicitly in qualitative MO theory. The arguments of QMO theory, with their emphasis on bonding and antibonding nature of MOs, do hold perfectly for KS orbitals. The reason that Kohn-Sham orbitals are meaningful objects is related to the fact that the effective one-electron Kohn-Sham potential embodies the effects of electron correlation. It has recently become possible to calculate accurate Kohn-Sham potentials from accurate electron densities. This offers the possibility to study the structure of KS potentials (steps, peaks) and to relate this structure to electron correlation. More importantly, given exact Kohn-Sham potentials and orbitals it is possible to construct an exchange-correlation energy density that will, after integration over space, yield the exact exchange-correlation energy. It is possible to relate the local features of the exact energy density to aspects of electron correlation. The exact energy density may be used to judge existing model exchange-correlation energy densities and hopefully it will be helpful to devise improvements

  9. Traumatic orbital encephalocele: Presentation and imaging. (United States)

    Wei, Leslie A; Kennedy, Tabassum A; Paul, Sean; Wells, Timothy S; Griepentrog, Greg J; Lucarelli, Mark J


    Traumatic orbital encephalocele is a rare but severe complication of orbital roof fractures. We describe 3 cases of orbital encephalocele due to trauma in children. Retrospective case series from the University of Wisconsin - Madison and Medical College of Wisconsin. Three cases of traumatic orbital encephalocele in pediatric patients were found. The mechanism of injury was motor vehicle accident in 2 patients and accidental self-inflicted gunshot wound in 1 patient. All 3 patients sustained orbital roof fractures (4 mm to 19 mm in width) and frontal lobe contusions with high intracranial pressure. A key finding in all 3 cases was progression of proptosis and globe displacement 4 to 11 days after initial injury. On initial CT, all were diagnosed with extraconal hemorrhage adjacent to the roof fractures, with subsequent enlargement of the mass and eventual diagnosis of encephalocele. Orbital encephalocele is a severe and sight-threatening complication of orbital roof fractures. Post-traumatic orbital encephalocele can be challenging to diagnose on CT as patients with this condition often have associated orbital and intracranial hematoma, which can be difficult to distinguish from herniated brain tissue. When there is a high index of suspicion for encephalocele, an MRI of the orbits and brain with contrast should be obtained for additional characterization. Imaging signs that should raise suspicion for traumatic orbital encephalocele include an enlarging heterogeneous orbital mass in conjunction with a roof fracture and/or widening fracture segments.

  10. [1012.5676] The Exoplanet Orbit Database (United States)

    : The Exoplanet Orbit Database Authors: Jason T Wright, Onsi Fakhouri, Geoffrey W. Marcy, Eunkyu Han present a database of well determined orbital parameters of exoplanets. This database comprises parameters, and the method used for the planets discovery. This Exoplanet Orbit Database includes all planets

  11. Distracted pedestrian sustains orbital fracture while on cell phone

    Directory of Open Access Journals (Sweden)

    Edell AR


    Full Text Available Aimée R Edell, Jesse J Jung, Joel M Solomon, Richard N Palu Department of Ophthalmology, New York University School of Medicine, New York, NY, USA Abstract: Use of cell phones in the general population has become increasingly commonplace. The distracting effects of cell phones among automobile drivers are well established, and legislation prohibits the use of handheld cell phones while driving in several states. Recent research has focused on the similar distracting effects of cell phones in the pedestrian population. In this report, an older gentleman suffered extensive facial trauma requiring surgery as a direct effect of cell phone use at the time the trauma occurred. This case highlights the role that portable electronic devices can play as a cause of ocular trauma. Keywords: orbital fracture, ocular trauma, orbital floor fracture, cell phone distraction, pedestrian safety

  12. The orbital record in stratigraphy (United States)

    Fischer, Alfred G.


    Orbital signals are being discovered in pre-Pleistocene sediments. Due to their hierarchical nature these cycle patterns are complex, and the imprecision of geochronology generally makes the assignment of stratigraphic cycles to specific orbital cycles uncertain, but in sequences such as the limnic Newark Group under study by Olsen and pelagic Cretaceous sequence worked on by our Italo-American group the relative frequencies yield a definitive match to the Milankovitch hierarchy. Due to the multiple ways in which climate impinges on depositional systems, the orbital signals are recorded in a multiplicity of parameters, and affect different sedimentary facies in different ways. In platform carbonates, for example, the chief effect is via sea-level variations (possibly tied to fluctuating ice volume), resulting in cycles of emergence and submergence. In limnic systems it finds its most dramatic expression in alternations of lake and playa conditions. Biogenic pelagic oozes such as chalks and the limestones derived from them display variations in the carbonate supplied by planktonic organisms such as coccolithophores and foraminifera, and also record variations in the aeration of bottom waters. Whereas early studies of stratigraphic cyclicity relied mainly on bedding variations visible in the field, present studies are supplementing these with instrumental scans of geochemical, paleontological, and geophysical parameters which yield quantitative curves amenable to time-series analysis; such analysis is, however, limited by problems of distorted time-scales. My own work has been largely concentrated on pelagic systems. In these, the sensitivity of pelagic organisms to climatic-oceanic changes, combined with the sensitivity of botton life to changes in oxygen availability (commonly much more restricted in the Past than now) has left cyclic patterns related to orbital forcing. These systems are further attractive because (1) they tend to offer depositional continuity

  13. Prospective Ukrainian lunar orbiter mission (United States)

    Shkuratov, Y.; Litvinenko, L.; Shulga, V.; Yatskiv, Y.; Kislyuk, V.

    Ukraine has launch vehicles that are able to deliver about 300 kg to the lunar orbit. Future Ukrainian lunar program may propose a polar orbiter. This orbiter should fill principal information gaps in our knowledge about the Moon after Clementine and Lunar Prospector missions and the future missions, like Smart-1, Lunar-A, and Selene. We consider that this can be provided by radar studies of the Moon with supporting optical polarimetric observations from lunar polar orbit. These experiments allow one to better understand global structure of the lunar surface in a wide range of scales, from microns to kilometers. We propose three instruments for the prospective lunar orbiter. They are: a synthetic aperture imaging radar (SAR), ground-penetrating radar (GPR), and imaging polarimeter (IP). The main purpose of SAR is to study with high resolution (50 m) the permanently shadowed sites in the lunar polar regions. These sites are cold traps for volatiles, and have a potential of resource utilization. Possible presence of water ice in the regolith in the sites makes them interesting for permanent manned bases on the Moon. Radar imaging and mapping of other interesting regions could be also planned. Multi-frequencies multi-polarization soun d ing of the lunar surface with GPR can provide information about internal structure of the lunar surface from meters to several hundred meters deep. GPR can be used for measuring the megaregolith layer properties, detection of cryptomaria, and studies of internal structure of the largest craters. IP will be a CCD camera with an additional suite of polarizers. Modest spatial resolution (100 m) should provide a total coverage or a large portion of the lunar surface in oblique viewing basically at large phase angles. Polarization degree at large (>90°) phase angles bears information about characteristic size of the regolith particles. Additional radiophysical experiments are considered with the use of the SAR system, e.g., bistatic radar

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

    Münchow, Eliseu A; Bottino, Marco C


    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. A comparison of the bonding in organoiron clusters

    International Nuclear Information System (INIS)

    Buhl, M.L.; Long, G.J.


    The Moessbauer effect hyperfine parameters and the results of the Fenske-Hall molecular orbit (mo) calculations have been used to study the electronic properties of trinuclear iron, tetranuclear iron butterfly, Fe-Co, and Fe-Cu carbonyl clusters. The more negative Fe charge and the larger Fe 4s population in an Fe(CO) 4 fragment as compared with that in an Fe(CO) 3 or an Fe(CO) 2 fragment is a result of the CO ligands rather than the near-neighbor metals. The clusters which contain heterometals have more negative isomer shifts. The isomer shift correlated well with the sum of the Fe 4s orbital population and the Z eff these electrons experience. The mo wave functions and the atomic charges generally give a larger calculated ΔE Q than is observed, indicating the need to include Sternheimer factors in the calculation. The valence contribution dominates the EFG. (orig.)

  16. Parameningeal rhabdomyosarcoma (including the orbit): results of orbital irradiation

    International Nuclear Information System (INIS)

    Jereb, B.; Haik, B.G.; Ong, R.; Ghavimi, F.


    Twenty-three patients with parameningeal (including orbital rhabdomyosarcoma (RMS)) were treated at Memorial Sloan-Kettering Cancer Center (MSKCC) between July 1971 and January 1983. Twenty were children with a mean age of 6 and 3 were adults. In 6 patients, the primary tumor was from the orbit, whereas the remaining 17 had other parameningeal primary sites. The tumors were in a very progressive local stage, with extensive destruction of the facial bones in 19 patients. Eight patients were treated with T2 chemotherapy protocol and 15 received T6. Seven patients received 5,000 to 7,200 rad delivered to the primary tumor in 11-16 weeks, 15 patients received between 4,500 to 5,000 rad in 4-7 weeks, and 1 patient received 3,000 rad in 3 weeks for residual microscopic disease following surgery. Two patients were treated with radiation to the whole brain; no patients received radiation of the whole central nervous axis (CNA). Fifteen of the 23 patients (65%) are alive and well with a medical follow-up time of 5 years. Two patients died of therapeutic complications and six died of tumor spread. In five patients, involvement of the central nervous system (CNS) was the cause of death. The prognosis of orbital RMS with parameningeal involvement is no better than in other tumors of parameningeal sites. In those patients who had impaired vision because of optic nerve damage prior to treatment, the vision did not improve following treatment. There was no impaired vision seen due to radiation damage of eye structures except in the lens

  17. Spectral properties of near-Earth asteroids on cometary orbits (United States)

    Popescu, M.; Vaduvescu, O.; de Leon, J.; Boaca, I. L.; Gherase, R. M.; Nedelcu, D. A.; INT students, I. N. G.


    We studied the spectral distributions of near-Earth asteroids on cometary orbits (NEACOs) in order to identify potential dormant or extinct comets among these objects. We present the spectral observations for 19 NEACOs obtained with Isaac Newton Telescope and Infrared Telescope Facility (IRTF). Although initially classified as asteroid, one of our targets - 2007 VA85 was confirmed to be active comet 333P/LINEAR on its 2016 appearance. We found that the NEACOs population is a mixing of different compositional classes.

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

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


    The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Peptide bond detection via graphene nanogaps: a proof of principle study. (United States)

    Rossini, Aldo Eugenio; Gala, Fabrizio; Chinappi, Mauro; Zollo, Giuseppe


    Solid-state nanopores and nanogaps are emerging as promising tools for single molecule analysis. 2D materials, such as graphene, can potentially reach the spatial resolution needed for nucleic acid and protein sequencing. In the context of the density functional theory, atomistic modeling and non-equilibrium Green's function calculation, we show that glycine based polypeptide chains translocating across a nano-gap between two semi-infinite graphene nano-ribbons leave a specific transverse current signature for each peptide bond. The projected density of states and bond current analyses reveal a complex scenario with a role played by the adjacent α-carbons and side chains and by the orbitals of the partially resonant double bond involving C, N and O atoms of the peptide bond. In this context, specific fingerprints of the atoms involved in the peptide bonds are found. The same scenario is evidenced also for peptides involving alanine residues. The signal measured can be considered as a specific fingerprint of peptide bonds between small and neutral amino acids with no polar/charge effects. On this basis, a newly conceived nano-device made of a graphene based array of nano-gap is proposed as a possible route to approach peptide sequencing with atomic resolution.

  20. Similarity in Bilateral Isolated Internal Orbital Fractures. (United States)

    Chen, Hung-Chang; Cox, Jacob T; Sanyal, Abanti; Mahoney, Nicholas R


    In evaluating patients sustaining bilateral isolated internal orbital fractures, the authors have observed both similar fracture locations and also similar expansion of orbital volumes. In this study, we aim to investigate if there is a propensity for the 2 orbits to fracture in symmetrically similar patterns when sustaining similar trauma. A retrospective chart review was performed studying all cases at our institution of bilateral isolated internal orbital fractures involving the medial wall and/or the floor at the time of presentation. The similarity of the bilateral fracture locations was evaluated using the Fisher's exact test. The bilateral expanded orbital volumes were analyzed using the Wilcoxon signed-rank test to assess for orbital volume similarity. Twenty-four patients with bilateral internal orbital fractures were analyzed for fracture location similarity. Seventeen patients (70.8%) had 100% concordance in the orbital subregion fractured, and the association between the right and the left orbital fracture subregion locations was statistically significant (P < 0.0001). Fifteen patients were analyzed for orbital volume similarity. The average orbital cavity volume was 31.2 ± 3.8 cm on the right and 32.0 ± 3.7 cm on the left. There was a statistically significant difference between right and left orbital cavity volumes (P = 0.0026). The data from this study suggest that an individual who suffers isolated bilateral internal orbital fractures has a statistically significant similarity in the location of their orbital fractures. However, there does not appear to be statistically significant similarity in the expansion of the orbital volumes in these patients.

  1. Strength of Al and Al-Mg/alumina bonds prepared using ultrahigh vacuum diffusion bonding

    International Nuclear Information System (INIS)

    King, W.E.; Campbell, G.H.; Wien, W.L.; Stoner, S.L.


    The authors have measured the cross-breaking strength of Al and Al-Mg alloys bonded with alumina. Diffusion bonding of Al and Al-Mg alloys requires significantly more bonding time than previously thought to obtain complete bonding. In contrast to previous diffusion bonding studies, fracture morphologies are similar to those obtained in bonds formed by liquid phase reaction; i.e., bonds are as strong or stronger than the ceramic; and fracture tends to propagate in the metal for pure Al and near the interface in the ceramic for the alloys. There are indications that the fracture morphology depends on Mg content and therefore on plasticity in the metal

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

    Directory of Open Access Journals (Sweden)

    Muhammet Kerim Ayar


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

  3. Dynamic breaking of a single gold bond

    DEFF Research Database (Denmark)

    Pobelov, Ilya V.; Lauritzen, Kasper Primdal; Yoshida, Koji


    While one might assume that the force to break a chemical bond gives a measure of the bond strength, this intuition is misleading. If the force is loaded slowly, thermal fluctuations may break the bond before it is maximally stretched, and the breaking force will be less than the bond can sustain...... of a single Au-Au bond and show that the breaking force is dependent on the loading rate. We probe the temperature and structural dependencies of breaking and suggest that the paradox can be explained by fast breaking of atomic wires and slow breaking of point contacts giving very similar breaking forces....

  4. Valuing Convertible Bonds Based on LSRQM Method

    Directory of Open Access Journals (Sweden)

    Jian Liu


    Full Text Available Convertible bonds are one of the essential financial products for corporate finance, while the pricing theory is the key problem to the theoretical research of convertible bonds. This paper demonstrates how to price convertible bonds with call and put provisions using Least-Squares Randomized Quasi-Monte Carlo (LSRQM method. We consider the financial market with stochastic interest rates and credit risk and present a detailed description on calculating steps of convertible bonds value. The empirical results show that the model fits well the market prices of convertible bonds in China’s market and the LSRQM method is effective.

  5. The Orbit of X Persei and Its Neutron Star Companion (United States)

    Delgado-Martí, Hugo; Levine, Alan M.; Pfahl, Eric; Rappaport, Saul A.


    We have observed the Be/X-ray pulsar binary system X Per/4U 0352+30 on 61 occasions spanning an interval of 600 days with the PCA instrument on board the Rossi X-Ray Timing Explorer (RXTE). Pulse timing analyses of the 837 s pulsations yield strong evidence for the presence of orbital Doppler delays. We confirm the Doppler delays by using measurements made with the All Sky Monitor (ASM) on RXTE. We infer that the orbit is characterized by a period Porb=250 days, a projected semimajor axis of the neutron star axsini=454 lt-s, a mass function f(M)=1.61 Msolar, and a modest eccentricity e=0.11. The measured orbital parameters, together with the known properties of the classical Be star X Per, imply a semimajor axis a=1.8-2.2 AU and an orbital inclination i~26deg-33deg. We discuss the formation of the system in the context of the standard evolutionary scenario for Be/X-ray binaries. We find that the system most likely formed from a pair of massive progenitor stars and probably involved a quasi-stable and nearly conservative transfer of mass from the primary to the secondary. We find that the He star remnant of the primary most likely had a mass probability of a system like that of X Per forming with an orbital eccentricity e<~0.11. We speculate that there may be a substantial population of neutron stars formed with little or no kick. Finally, we discuss the connected topics of the wide orbit and accretion by the neutron star from a stellar wind.

  6. A semi-empirical molecular orbital model of silica, application to radiation compaction

    International Nuclear Information System (INIS)

    Tasker, P.W.


    Semi-empirical molecular-orbital theory is used to calculate the bonding in a cluster of two SiO 4 tetrahedra, with the outer bonds saturated with pseudo-hydrogen atoms. The basic properties of the cluster, bond energies and band gap are calculated using a very simple parameterisation scheme. The resulting cluster is used to study the rebonding that occurs when an oxygen vacancy is created. It is suggested that a vacancy model is capable of producing the observed differences between quartz and vitreous silica, and the calculations show that the compaction effect observed in the glass is of a magnitude compatible with the relaxations around the vacancy. More detailed lattice models will be needed to examine this mechanism further. (author)

  7. Liquidity in Government versus Covered Bond Markets

    DEFF Research Database (Denmark)

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

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

  8. Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?

    Directory of Open Access Journals (Sweden)

    Paweł Misiak


    Full Text Available The formation of an intramolecular hydrogen bond in pyrrolo[1,2-a]pyrazin-1(2H-one bicyclic diazoles was analyzed, and the influence of N-substitution on HB formation is discussed in this study. B3LYP/aug-cc-pVDZ calculations were performed for the diazole, and the quantum theory of atoms in molecules (QTAIM approach as well as the natural bond orbital (NBO method was applied to analyze the strength of this interaction. It was found that the intramolecular hydrogen bond that closes an extra ring between the C=O proton acceptor group and the CH proton donor, that is, C=O⋯H–C, influences the spectroscopic properties of pyrrolopyrazine bicyclic diazoles, particularly the carbonyl frequencies. The influence of N-substitution on the aromaticity of heterocyclic rings is also discussed in this report.

  9. Molecular orbital study of the chemisorption of carbon monoxide on a tungsten (100) surface

    International Nuclear Information System (INIS)

    Lee, T.H.; Rabalais, J.W.


    The adsorption energies of carbon monoxide chemisorbed at various sites on a tungsten (100) surface have been calculated by extended Hueckel molecular orbital theory (EHMO). The concept of a 'surface molecule' in which CO is bonded to an array of tungsten atoms Wsub(n) has been employed. Dissociative adsorption in which C occupies a four-fold, five-coordination site and O occupies either a four- or two-fold site has been found to be the most stable form for CO on a W surface. Stable one-fold and two-fold sites of molecularly adsorbed CO have also been found in which the CO group is normal to the surface plane and the C atom is nearest the surface. Adsorption energies and molecular orbitals for the stable molecularly and dissociatively adsorbed CO sites are compared with the experimental data on various types of adsorbed CO, i.e. virgin-, α-, and β-CO. Models are suggested for each of these adsorption types. The strongest bonding interactions occur between the CO 5sigma orbital and the totally symmetric 5d and 6s orbitals of the Wsub(n) cluster. Possible mechanisms for conversion of molecularly adsorbed CO to dissociatively adsorbed CO are proposed and the corresponding activation energies are estimated. (Auth.)

  10. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of 4-chlorobenzothioamide (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih


    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.

  11. Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih


    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.

  12. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism. (United States)

    Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias


    We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(+). Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence of solvent) alkali metal cation affinities (AMCA) and how this compares with and differs from those of the proton affinity (PA) and methyl cation affinity (MCA). Our analyses are based on Kohn-Sham molecular orbital (KS-MO) theory in combination with a quantitative energy decomposition analysis (EDA) that pinpoints the importance of the different features in the bonding mechanism. Orbital overlap appears to play an important role in determining the trend in cation affinities.

  13. Orbits in weak and strong bars

    CERN Document Server

    Contopoulos, George


    The authors study the plane orbits in simple bar models embedded in an axisymmetric background when the bar density is about 1% (weak), 10% (intermediate) or 100% (strong bar) of the axisymmetric density. Most orbits follow the stable periodic orbits. The basic families of periodic orbits are described. In weak bars with two Inner Lindblad Resonances there is a family of stable orbits extending from the center up to the Outer Lindblad Resonance. This family contains the long period orbits near corotation. Other stable families appear between the Inner Lindblad Resonances, outside the Outer Lindblad Resonance, around corotation (short period orbits) and around the center (retrograde). Some families become unstable or disappear in strong bars. A comparison is made with cases having one or no Inner Lindblad Resonance. (12 refs).

  14. Kalman Orbit Optimized Loop Tracking (United States)

    Young, Lawrence E.; Meehan, Thomas K.


    Under certain conditions of low signal power and/or high noise, there is insufficient signal to noise ratio (SNR) to close tracking loops with individual signals on orbiting Global Navigation Satellite System (GNSS) receivers. In addition, the processing power available from flight computers is not great enough to implement a conventional ultra-tight coupling tracking loop. This work provides a method to track GNSS signals at very low SNR without the penalty of requiring very high processor throughput to calculate the loop parameters. The Kalman Orbit-Optimized Loop (KOOL) tracking approach constitutes a filter with a dynamic model and using the aggregate of information from all tracked GNSS signals to close the tracking loop for each signal. For applications where there is not a good dynamic model, such as very low orbits where atmospheric drag models may not be adequate to achieve the required accuracy, aiding from an IMU (inertial measurement unit) or other sensor will be added. The KOOL approach is based on research JPL has done to allow signal recovery from weak and scintillating signals observed during the use of GPS signals for limb sounding of the Earth s atmosphere. That approach uses the onboard PVT (position, velocity, time) solution to generate predictions for the range, range rate, and acceleration of the low-SNR signal. The low- SNR signal data are captured by a directed open loop. KOOL builds on the previous open loop tracking by including feedback and observable generation from the weak-signal channels so that the MSR receiver will continue to track and provide PVT, range, and Doppler data, even when all channels have low SNR.

  15. Computerized tomography of orbital lesions

    International Nuclear Information System (INIS)

    Kuroiwa, Mayumi


    Two different types of computerized tomography scanners (CT scanner), i.e. a whole-body CT scanner (GE-CT/T8800) and a cerebral CT scanner (EMI-1010), were compared in the assessment and diagnosis of various orbital lesions. The whole-body CT scanner was found to be advantageous over the cerebral CT scanner for the following reasons: (1) CT images were more informative due to thinner slices associated with smaller-sized and larger-numbered matrices; (2) less artifacts derived from motion of the head or eyeball were produced because of the shorter scanning time; (3) with a devised gantry, coronal dissections were available whenever demanded. (author)

  16. Orbiter fuel cell improvement assessment

    International Nuclear Information System (INIS)

    Johnson, R.E.


    The history of fuel cells and the theory of fuel cells is given. Expressions for thermodynamic and electrical efficiencies are developed. The voltage losses due to electrode activation, ohmic resistance and ionic diffusion are discussed. Present limitations of the Orbiter Fuel Cell, as well as proposed enhancements, are given. These enhancements are then evaluated and recommendations are given for fuel cell enhancement both for short-range as well as long-range performance improvement. Estimates of reliability and cost savings are given for enhancements where possible

  17. On-Orbit Software Analysis (United States)

    Moran, Susanne I.


    The On-Orbit Software Analysis Research Infusion Project was done by Intrinsyx Technologies Corporation (Intrinsyx) at the National Aeronautics and Space Administration (NASA) Ames Research Center (ARC). The Project was a joint collaborative effort between NASA Codes IC and SL, Kestrel Technology (Kestrel), and Intrinsyx. The primary objectives of the Project were: Discovery and verification of software program properties and dependencies, Detection and isolation of software defects across different versions of software, and Compilation of historical data and technical expertise for future applications

  18. Actor bonds after relationship dissolution

    DEFF Research Database (Denmark)

    Skaates, Maria Anne


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

  19. Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate (United States)

    Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.


    The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

  20. Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh). (United States)

    Yan, Xiuli; Meng, Lingpeng; Sun, Zheng; Li, Xiaoyan


    The nature of M-M bonding and aromaticity of [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) was investigated using atoms in molecules (AIM) theory, electron localization function (ELF), natural bond orbital (NBO) and molecular orbital analysis. These analyses led to the following main conclusions: in [M2(NHCHNH)3]2(μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh), the Nb-Nb, Ru-Ru, and Rh-Rh bonds belong to "metallic" bonds, whereas Mo-Mo and Tc-Tc drifted toward the "dative" side; all these bonds are partially covalent in character. The Nb-Nb, Mo-Mo, and Tc-Tc bonds are stronger than Ru-Ru and Rh-Rh bonds. The M-M bonds in [M2(NHCHNH)3]2(μ-S)2 are stronger than those in [M2(NHCHNH)3]2(μ-O)2 for M = Nb, Mo, Tc, and Ru. The NICS(1)ZZ values show that all of the studied molecules, except [Ru2(NHCHNH)3]2(μ-O)2, are aromaticity molecules. O-bridged compounds have more aromaticity than S-bridged compounds. Graphical Abstract Left Molecular graph, and right electron localization function (ELF) isosurface of [M2(NHCHNH)3]2(μ-E)2(E = O, S; M = Nb, Mo, Tc, Ru, Rh).

  1. X-ray photoelectron spectra structure and chemical bonding in AmO2

    Directory of Open Access Journals (Sweden)

    Teterin Yury A.


    Full Text Available Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2 valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy and the inner (~15 eV-~35 eV binding energy valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands. The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

  2. Intraosseous hemangioma of the orbit. (United States)

    Choi, June Seok; Bae, Yong Chan; Kang, Gyu Bin; Choi, Kyung-Un


    Intraosseous hemangioma is an extremely rare tumor that accounts for 1% or fewer of all osseous tumors. The most common sites of its occurrence are the vertebral column and calvaria. Occurrence in a facial bone is very rare. The authors aim to report a case of the surgical treatment of intraosseous hemangioma occurring in the periorbital region, which is a very rare site of occurrence and to introduce our own experiences with the diagnosis and treatment of this condition along with a literature review. A 73-year-old male patient visited our hospital with the chief complaint of a mass touching the left orbital rim. A biopsy was performed by applying a direct incision after local anesthesia. Eventually, intraosseous hemangioma was diagnosed histologically. To fully resect the mass, the orbital floor and zygoma were exposed through a subciliary incision under general anesthesia, and then the tumor was completely eliminated. Bony defect was reconstructed by performing a seventh rib bone graft. Follow-up observation has so far been conducted for 10 months after surgery without recurrence or symptoms.

  3. Chaotic Transport in Circumterrestrial Orbits (United States)

    Rosengren, Aaron Jay


    The slow deformation of circumterrestrial orbits in the medium region, subject to lunisolar secular resonances, is well approximated by a Hamiltonian system with 2.5 degrees of freedom. This dynamical model is referred to in the astrophysical and celestial dynamics communities as the quadrupolar, secular, hierarchical three-body problem, and, in the non-autonomous case, gives rise to the classical Kozai-Lidov mechanism. In the time-dependent model, brought about in our case by the Moon's perturbed motion, the action variables of the system may experience chaotic variations and large drifts due to the possible overlap of nearby resonances. Using variational chaos indicators, we compute high-resolution portraits of the action space, revealing the existence of tori and structures filling chaotic regions. Our refined and elaborate calculations allow us to isolate precise initial conditions near specific areas of interest and to study their asymptotic behavior in time. We highlight in particular how the drift in phase space is mediated by the complement of the numerically detected KAM tori. Despite their reputed normality, Earth satellite orbits can possess an extraordinarily rich spectrum of dynamical behaviors, and, like the small body remnants of Solar system formation, they have all the complications that make them very interesting candidates for testing the modern tools of chaos theory.

  4. Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments. (United States)

    Engelhardt, Felix; Maaß, Christian; Andrada, Diego M; Herbst-Irmer, Regine; Stalke, Dietmar


    into the Pauli (Δ E Pauli ), dispersion (Δ E disp ), electrostatic (Δ E elstat ) and orbital (Δ E orb ) terms gives a 71-72% ionic and 25-26% covalent character of the Li-N bond, different to the old dichotomy of 95 to 5%. In this regard, there is much more potential to steer the reactivity with various substituents and donor solvents than has been anticipated so far.

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

    International Nuclear Information System (INIS)

    Sidey, Vasyl


    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, 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.

  6. Mechatronic modeling and simulation using bond graphs

    CERN Document Server

    Das, Shuvra


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

  7. Progress in cold roll bonding of metals

    International Nuclear Information System (INIS)

    Li Long; Nagai, Kotobu; Yin Fuxing


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

  8. Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2. (United States)

    Xu, Lu T; Dunning, Thom H


    The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re.

  9. Evaluation of Eyeball and Orbit in Relation to Gender and Age. (United States)

    Özer, Cenk Murat; Öz, Ibrahim Ilker; Şerifoğlu, Ismail; Büyükuysal, Mustafa Çağatay; Barut, Çağatay


    The orbital aperture is the entrance to the orbit in which most important visual structures such as the eyeball and the optic nerve are found. It is vital not only for the visual system but also for the evaluation and recognition of the face. Eyeball volume is essential for diagnosing microphthalmos or buphthalmos in several eye disorders. Knowing the length of the optic nerve is necessary in selecting the right instruments for enucleation. Therefore, the aim of this study was to evaluate eyeball volume, orbital aperture, and optic nerve dimensions for a morphological description in a Turkish population sample according to gender and body side.Paranasal sinus computed tomography (CT) scans of 198 individuals (83 females, 115 males) aged between 5 and 74 years were evaluated retrospectively. The dimensions of orbital aperture, axial length and volume of eyeball, and diameter and length of the intraorbital part of the optic nerve were measured. Computed tomography examinations were performed on an Activion 16 CT Scanner (Toshiba Medical Systems, 2008 Japan). The CT measurements were calculated by using OsiriX software on a personal computer. All parameters were evaluated according to gender and right/left sides. A statistically significant difference between genders was found with respect to axial length of eyeball, optic nerve diameter, dimensions of orbital aperture on both sides, and right optic nerve length. Furthermore, certain statistically significant side differences were also found. There were statistically significant correlations between age and the axial length of the eyeball, optic nerve diameter, and the transverse length of the orbital aperture on both sides for the whole study group.In this study we determined certain morphometric parameters of the orbit. These outcomes may be helpful in developing a database to determine normal orbit values for the Turkish population so that quantitative assessment of orbital disease and orbital deformities will be

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

    CERN Document Server

    Gilli, Gastone


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

  11. Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Huijun [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Ren, Jiadong, E-mail: [College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Wu, Lailei [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China); Zhang, Jingwu, E-mail: [Key Laboratory of Metastable Materials Science and Technology, College of Material Science and Engineering, Yanshan University, Qinhuangdao 066004 (China)


    The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.


    Directory of Open Access Journals (Sweden)

    Yosandi Yulius


    Full Text Available The need to build a strong bond market is amenable, especially after the 1997 crises. This paper analyzes the influence of deposit interest rate, foreign exchange rates, and Composite Stock Price Index on yield-to-maturity of Bond Series Retail ORI001, employing monthly data from Bloomberg information service, 2006(8 to 2008(12, using Generalized Autoregressive Conditional Heteroscedasticity type models. It finds the evidence that deposit interest rate and exchange rate have positive significant influence on the bond, and that stock index has a negative significant influence on the bond. It also finds that Deposit Interest Rate, exchange rate, and the stock index significantly influence the bond altogether.Keywords: Interest rate, exchange rate, composite stock price index, yield-to-maturity, bondJEL classification numbers: G12, G15

  13. Generalized bond percolation and statistical mechanics

    International Nuclear Information System (INIS)

    Tsallis, C.


    A generalization of traditional bond percolation is performed, in the sens that bonds have now the possibility of partially transmitting the information (a fact which leads to the concept of 'fidelity' of the bond), and also in the sens that, besides the normal tendency to equiprobability, the bonds are allowed to substantially change the information. Furthermore the fidelity is allowed, to become an aleatory variable, and the operational rules concerning the associated distribution laws are determined. Thermally quenched random bonds and the whole body of Statistical Mechanics become particular cases of this formalism, which is in general adapted to the treatment of all problems whose main characteristic is to preserve a part of the information through a long path or array (critical phenomena, regime changements, thermal random models, etc). Operationally it provides a quick method for the calculation of the equivalent probability of complex clusters within the traditional bond percolation problem [pt

  14. Electronic structure and chemical bond in technetium dimer

    International Nuclear Information System (INIS)

    Klyagina, A.P.; Fursova, V.D.; Levin, A.A.; Gutsev, G.L.


    DV-X α method is used to study electron structure and peculiarities of chemical bond in Tc 2 and Tc 2 2+ dimers. Electron state characteristics are calculated in the basis of numerical Hartree-Fock functions for d 6 s 1 - and d 5 s 2 -configurations of Tc atom and for Tc 2 2+ ion d 5 s 1 -configuration. Disposition order for valence MO in Tc and Tc 2 2+ calculated for the given configurations is presented. It is shown that quinary bond with π u 4 dσ g 2 σ g 4 sσ g 2 δ u 2 configuration corresponds to the ground state of Tc 2 molecule. In Tc 2 some weakening of binding for π- and δ-orbitals and strengthening of total σ-binding in comparison with Mo 2 takes place. In Tc + and Tc 2+ MO composition is slightly changed, but a shift of 2σ-MO relatively MO consisting of d-AO is occured

  15. Advances in the management of orbital fractures. (United States)

    Nguyen, P N; Sullivan, P


    Great progress has been made in both the basic science and the clinical knowledge base used in orbital reconstruction. With this, increasing complex orbital reconstructive problems are better managed. The diagnosis, treatment plan, and the actual reconstruction have evolved to a higher level. Several areas of progress are of note: the greater appreciation of the intimate relation between the bony orbit's shape and the position of the globe; application of computer technology in orbital injuries; effect of rigid fixation on autogenous and alloplastic graft; and the use of advanced biocompatible synthetic materials in orbital reconstruction. Although this progress has great impact on treatment of orbital injuries, there are many unanswered challenges in the treatment of the fragile frame of the window to the human soul.

  16. Orbit determination for ISRO satellite missions (United States)

    Rao, Ch. Sreehari; Sinha, S. K.

    Indian Space Research Organisation (ISRO) has been successful in using the in-house developed orbit determination and prediction software for satellite missions of Bhaskara, Rohini and APPLE. Considering the requirements of satellite missions, software packages are developed, tested and their accuracies are assessed. Orbit determination packages developed are SOIP, for low earth orbits of Bhaskara and Rohini missions, ORIGIN and ODPM, for orbits related to all phases of geo-stationary missions and SEGNIP, for drift and geo-stationary orbits. Software is tested and qualified using tracking data of SIGNE-3, D5-B, OTS, SYMPHONIE satellites with the help of software available with CNES, ESA and DFVLR. The results match well with those available from these agencies. These packages have supported orbit determination successfully throughout the mission life for all ISRO satellite missions. Member-Secretary

  17. Orbits of the inner satellites of Neptune (United States)

    Brozovic, Marina; Showalter, Mark R.; Jacobson, Robert Arthur; French, Robert S.; de Pater, Imke; Lissauer, Jack


    We report on the numerically integrated orbits of seven inner satellites of Neptune, including S/2004 N1, the last moon of Neptune to be discovered by the Hubble Space Telescope (HST). The dataset includes Voyager imaging data as well as the HST and Earth-based astrometric data. The observations span time period from 1989 to 2016. Our orbital model accounts for the equatorial bulge of Neptune, perturbations from the Sun and the planets, and perturbations from Triton. The initial orbital integration assumed that the satellites are massless, but the residuals improved significantly as the masses adjusted toward values that implied that the density of the satellites is in the realm of 1 g/cm3. We will discuss how the integrated orbits compare to the precessing ellipses fits, mean orbital elements, current orbital uncertainties, and the need for future observations.

  18. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory (United States)

    Bozkaya, Uǧur; Turney, Justin M.; Yamaguchi, Yukio; Schaefer, Henry F.; Sherrill, C. David


    Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs) for the coupled-cluster doubles (CCD) method and second-order Møller-Plesset perturbation theory (MP2). These orbital-optimized theories are referred to as OO-CCD and OO-MP2 (or simply "OD" and "OMP2" for short), respectively. We also present an improved algorithm for orbital optimization in these methods. Explicit equations for response density matrices, the MO gradient, and the MO Hessian are reported both in spin-orbital and closed-shell spin-adapted forms. The Newton-Raphson algorithm is used for the optimization procedure using the MO gradient and Hessian. Further, orbital stability analyses are also carried out at correlated levels. The OD and OMP2 approaches are compared with the standard MP2, CCD, CCSD, and CCSD(T) methods. All these methods are applied to H2O, three diatomics, and the O_4^+ molecule. Results demonstrate that the CCSD and OD methods give nearly identical results for H2O and diatomics; however, in symmetry-breaking problems as exemplified by O_4^+, the OD method provides better results for vibrational frequencies. The OD method has further advantages over CCSD: its analytic gradients are easier to compute since there is no need to solve the coupled-perturbed equations for the orbital response, the computation of one-electron properties are easier because there is no response contribution to the particle density matrices, the variational optimized orbitals can be readily extended to allow inactive orbitals, it avoids spurious second-order poles in its response function, and its transition dipole moments are gauge invariant. The OMP2 has these same advantages over canonical MP2, making it promising for excited state properties via linear response theory. The quadratically convergent orbital-optimization procedure converges quickly for OMP2, and provides molecular properties that

  19. Extending density functional embedding theory for covalently bonded systems. (United States)

    Yu, Kuang; Carter, Emily A


    Quantum embedding theory aims to provide an efficient solution to obtain accurate electronic energies for systems too large for full-scale, high-level quantum calculations. It adopts a hierarchical approach that divides the total system into a small embedded region and a larger environment, using different levels of theory to describe each part. Previously, we developed a density-based quantum embedding theory called density functional embedding theory (DFET), which achieved considerable success in metals and semiconductors. In this work, we extend DFET into a density-matrix-based nonlocal form, enabling DFET to study the stronger quantum couplings between covalently bonded subsystems. We name this theory density-matrix functional embedding theory (DMFET), and we demonstrate its performance in several test examples that resemble various real applications in both chemistry and biochemistry. DMFET gives excellent results in all cases tested thus far, including predicting isomerization energies, proton transfer energies, and highest occupied molecular orbital-lowest unoccupied molecular orbital gaps for local chromophores. Here, we show that DMFET systematically improves the quality of the results compared with the widely used state-of-the-art methods, such as the simple capped cluster model or the widely used ONIOM method.

  20. Improving risk allocation through cat bonds


    Nell, Martin; Richter, Andreas


    Catastrophe bonds (cat bonds) often use index triggers, such as, for instance, parametric descriptions of a catastrophe. This implies the problem of the so-called basis risk, resulting from the fact that, in contrast to traditional reinsurance, this kind of coverage cannot be a perfect hedge for the primary's insured portfolio. On the other hand, cat bonds offer some very attractive economic features: Besides their usefulness as a solution to the problems of moral hazard and default risk, an ...

  1. Decomposing European bond and equity volatility


    Christiansen, Charlotte


    The paper investigates volatility spillover from US and aggregate European asset markets into European national asset markets. A main contribution is that bond and equity volatilities are analyzed simultaneously. A new model belonging to the "volatilityspillover" family is suggested: The conditional variance of e.g. the unexpected German stock return is divided into separate effects from the contemporaneous idiosyncratic variance of US bonds, US stocks, European bonds, European stocks, German...

  2. Computed tomography of the eye and orbit

    International Nuclear Information System (INIS)

    Hammerschlag, S.B.; Hesselink, J.R.; Weber, A.L.


    This book is the product of the evolution of computed tomography (CT) into subspecialization and the need for one source of information for the busy radiologist. The authors have succeeded in providing a readable overview of orbital CT as well as a reference book. The book is divided into seven major catagories of pathology (Neurofibromatosis, Primary Orbital Neoplasms, Secondary and Metastic Tumors of the Orbit, Vascular Disorders, Inflammatory Disease, Occular Lesions, and Trauma) after separate discussions of anatomy and technique

  3. Neural networks and orbit control in accelerators

    International Nuclear Information System (INIS)

    Bozoki, E.; Friedman, A.


    An overview of the architecture, workings and training of Neural Networks is given. We stress the aspects which are important for the use of Neural Networks for orbit control in accelerators and storage rings, especially its ability to cope with the nonlinear behavior of the orbit response to 'kicks' and the slow drift in the orbit response during long-term operation. Results obtained for the two NSLS storage rings with several network architectures and various training methods for each architecture are given

  4. Operational factors affecting microgravity levels in orbit (United States)

    Olsen, R. E.; Mockovciak, J., Jr.


    Microgravity levels desired for proposed materials processing payloads are fundamental considerations in the design of future space platforms. Disturbance sources, such as aerodynamic drag, attitude control torques, crew motion and orbital dynamics, influence the microgravity levels attainable in orbit. The nature of these effects are assessed relative to platform design parameters such as orbital altitude and configuration geometry, and examples are presented for a representative spacecraft configuration. The possible applications of control techniques to provide extremely low acceleration levels are also discussed.

  5. Orbital structure in oscillating galactic potentials (United States)

    Terzić, Balša; Kandrup, Henry E.


    Subjecting a galactic potential to (possibly damped) nearly periodic, time-dependent variations can lead to large numbers of chaotic orbits experiencing systematic changes in energy, and the resulting chaotic phase mixing could play an important role in explaining such phenomena as violent relaxation. This paper focuses on the simplest case of spherically symmetric potentials subjected to strictly periodic driving with the aim of understanding precisely why orbits become chaotic and under what circumstances they will exhibit systematic changes in energy. Four unperturbed potentials V0(r) were considered, each subjected to a time dependence of the form V(r, t) =V0(r)(1 +m0 sinωt). In each case, the orbits divide clearly into regular and chaotic, distinctions which appear absolute. In particular, transitions from regularity to chaos are seemingly impossible. Over finite time intervals, chaotic orbits subdivide into what can be termed `sticky' chaotic orbits, which exhibit no large-scale secular changes in energy and remain trapped in the phase-space region where they started; and `wildly' chaotic orbits, which do exhibit systematic drifts in energy as the orbits diffuse to different phase-space regions. This latter distinction is not absolute, transitions corresponding apparently to orbits penetrating a `leaky' phase-space barrier. The three different orbit types can be identified simply in terms of the frequencies for which their Fourier spectra have the most power. An examination of the statistical properties of orbit ensembles as a function of driving frequency ω allows us to identify the specific resonances that determine orbital structure. Attention focuses also on how, for fixed amplitude m0, such quantities as the mean energy shift, the relative measure of chaotic orbits and the mean value of the largest Lyapunov exponent vary with driving frequency ω and how, for fixed ω, the same quantities depend on m0.

  6. Halogen bonding in solution: thermodynamics and applications. (United States)

    Beale, Thomas M; Chudzinski, Michael G; Sarwar, Mohammed G; Taylor, Mark S


    Halogen bonds are noncovalent interactions in which covalently bound halogens act as electrophilic species. The utility of halogen bonding for controlling self-assembly in the solid state is evident from a broad spectrum of applications in crystal engineering and materials science. Until recently, it has been less clear whether, and to what extent, halogen bonding could be employed to influence conformation, binding or reactivity in the solution phase. This tutorial review summarizes and interprets solution-phase thermodynamic data for halogen bonding interactions obtained over the past six decades and highlights emerging applications in molecular recognition, medicinal chemistry and catalysis.

  7. Cold pressure welding - the mechanisms governing bonding

    DEFF Research Database (Denmark)

    Bay, Niels


    Investigations of the bonding surface in scanning electron microscope after fracture confirm the mechanisms of bond formation in cold pressure welding to be: fracture of work-hardened surface layer, surface expansion increasing the area of virgin surface, extrusion of virgin material through cracks...... of the original surface layer, and establishment of real contact and bonding between virgin material. This implies that normal pressure as well as surface expansion are basic parameters governing the bond strength. Experimental investigations of pressure welding Al-Al under plane strain compression in a specially...



    Dejun Xie


    This paper studies the value of a callable bond and the bond issuer’s optimal financial decision regarding whether to continue the investment on the market or call the bond. Assume the market investment return follows a stochastic model, the value of contract is formulated as a partial differential equation system embedded with a free boundary, defining the level of market return rate at which it is optimal for the issuer to call the bond. A fundamental solution of the partial differential ...

  9. What is the best bonding model of the (σ-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe, Ru, Os). (United States)

    Pandey, Krishna K


    Density Functional Theory calculations have been performed for the σ-hydroboryl complexes of iron, ruthenium and osmium [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] (M = Fe, Ru, Os; R = OMe, NMe(2), Ph) at the BP86/TZ2P/ZORA level of theory in order to understand the interactions between metal and HBR ligands. The calculated geometries of the complexes [(H)(2)Cl(PMe(3))(2)Ru(HBNMe(2))], [(H)(2)Cl(PMe(3))(2)Os(HBR)] (R = OMe, NMe(2)) are in excellent agreement with structurally characterized complexes [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))], [(H)(2)Cl(P(i)Pr(3))(2)Os{σ-H-BOCH(2)CH(2)OB(O(2)CH(2)CH(2))}] and [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))]. The longer calculated M-B bond distance in complex [(H)(2)Cl(PMe(3))(2)M(σ-H-BNMe(2))] are due to greater B-N π bonding and as a result, a weaker M-B π-back-bonding. The B-H2 bond distances reveal that (i) iron complexes contain bis(σ-borane) ligand, (ii) ruthenium complexes contain (σ-H-BR) ligands with a stretched B-H2 bond, and (iii) osmium complexes contain hydride (H2) and (σ-H-BR) ligands. The H-BR ligands in osmium complexes are a better trans-directing ligand than the Cl ligand. Values of interaction energy, electrostatic interaction, orbital interaction, and bond dissociation energy for interactions between ionic fragments are very large and may not be consistent with M-(σ-H-BR) bonding. The EDA as well as NBO and AIM analysis suggest that the best bonding model for the M-σ-H-BR interactions in the complexes [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] is the interaction between neutral fragments [(H)(2)Cl(PMe(3))(2)M] and [σ-H-BR]. This becomes evident from the calculated values for the orbital interactions. The electron configuration of the fragments which is shown for C in Fig. 1 experiences the smallest change upon the M-σ-H-BR bond formation. Since model C also requires the least amount of electronic excitation and geometry changes of all models given by the ΔE(prep) values, it is clearly the most appropriate choice of

  10. Bonding in ZnSb

    DEFF Research Database (Denmark)

    Bjerg, Lasse; Madsen, Georg K. H.; Iversen, Bo Brummerstedt

    Thermoelectric materials are capable of converting waste heat into usable electric energy. The conversion efficiency depends critically on the electronic band structure. Theoretical calculations predict the semiconducting ZnSb to have a promising efficiency if it is n-doped. The details of the lo......Thermoelectric materials are capable of converting waste heat into usable electric energy. The conversion efficiency depends critically on the electronic band structure. Theoretical calculations predict the semiconducting ZnSb to have a promising efficiency if it is n-doped. The details...... of the lowest conduction band have therefore been investigated. Electrons placed in the lowest conduction band are predicted to increase the bonding between second nearest neighbour atoms. This causes a lowering of the energy at special points in the first Brillouin zone. Thereby, the dispersion of the lowest...

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

    Maksoed, Wh-


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

  12. Orbit stability of the ALS storage ring

    International Nuclear Information System (INIS)

    Keller, R.; Nishimura, H.; Biocca, A.


    The Advanced Light Source (ALS) storage ring, a synchrotron light source of the third generation, is specified to maintain its electron orbit stable within one tenth of the rms beam size. In the absence of a dedicated orbit feed-back system, several orbit-distorting effects were investigated, aided by a new interactive simulation tool, the code TRACY V. The effort has led to a better understanding of the behavior of a variety of accelerator subsystems and in consequence produced a substantial improvement in day-to-day orbit stability

  13. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions (United States)

    Wimmer, Michael

    This thesis is devoted to the theoretical and computational study of electron transport in molecular junctions where one or more hydrogen bonds are involved in the process. While electron transport through covalent bonds has been extensively studied, in recent work the focus has been shifted towards hydrogen-bonded systems due to their ubiquitous presence in biological systems and their potential in forming nano-junctions between molecular electronic devices and biological systems. This analysis allows us to significantly expand our comprehension of the experimentally observed result that the inclusion of hydrogen bonding in a molecular junction significantly impacts its transport properties, a fact that has important implications for our understanding of transport through DNA, and nano-biological interfaces in general. In part of this work I have explored the implications of quasiresonant transport in short chains of weakly-bonded molecular junctions involving hydrogen bonds. I used theoretical and computational analysis to interpret recent experiments and explain the role of Fano resonances in the transmission properties of the junction. In a different direction, I have undertaken the study of the transversal conduction through nucleotide chains that involve a variable number of different hydrogen bonds, e.g. NH˙˙˙O, OH˙˙˙O, and NH˙˙˙N, which are the three most prevalent hydrogen bonds in biological systems and organic electronics. My effort here has focused on the analysis of electronic descriptors that allow a simplified conceptual and computational understanding of transport properties. Specifically, I have expanded our previous work where the molecular polarizability was used as a conductance descriptor to include the possibility of atomic and bond partitions of the molecular polarizability. This is important because it affords an alternative molecular description of conductance that is not based on the conventional view of molecular orbitals as

  14. The triel bond: a potential force for tuning anion-π interactions (United States)

    Esrafili, Mehdi D.; Mousavian, Parisasadat


    Using ab-initio calculations, the mutual influence between anion-π and B···N or B···C triel bond interactions is investigated in some model complexes. The properties of these complexes are studied by molecular electrostatic potential, noncovalent interaction index, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. According to the results, the formation of B···N or B···C triel bond interactions in the multi-component systems makes a significant shortening of anion-π distance. Such remarkable variation in the anion-π distances has not been reported previously. The strengthening of the anion-π bonding in the multi-component systems depend significantly on the nature of the anion, and it becomes larger in the order Br- > Cl- > F-. The parameters derived from the QTAIM and NBO methodologies are used to study the mechanism of the cooperativity between the anion-π and triel bond interactions in the multi-component complexes.

  15. Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing. (United States)

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


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

  16. Circumvention of orbital symmetry restraints by 1,3-H-shifts of enolic radical cations. (United States)

    Hudson, Charles E; McAdoo, David J


    The reaction coordinates of 1,3-H-shifts across double bonds are traced by theory for three reactions, CH(3)C(OH)CH(2)(+*) (1) --> CH(3)C(O(+*))CH(3) (2), CH(2)C(OH)(2)(+*) (3) --> CH(3)CO(2)H(+*) (4) and CH(3)C(OH)CH(2)(+*) (1) --> CH(2)C(OH)CH(3)(+*) (1'), to explore how the need to conserve orbital symmetry influences the pathways for these reactions. In the first and second reactions, prior to the start of the H-transfer the methylene rotates from being in the skeletal plane to being bisected by it. Thus these reactions are neither antarafacial nor suprafacial, but precisely between those possibilities. This stems from a counterbalancing between the need to conserve orbital symmetry and the large distorting forces required to attain an allowed antarafacial transition state. In contrast to the first two reactions, 1 --> 1' follows a suprafacial pathway. However, this pathway does not violate conservation of orbital symmetry, as it utilizes lower lying orbitals of appropriate symmetry rather than the antisymmetric uppermost occupied allyl-type orbital. Changes in geometry which presumably produce asymmetric vibrational excitation and the unequal losses of methyl that follow 1 --> 2, i.e., nonergodic behavior, are also characterized.

  17. Optimal selection of Orbital Replacement Unit on-orbit spares - A Space Station system availability model (United States)

    Schwaab, Douglas G.


    A mathematical programing model is presented to optimize the selection of Orbital Replacement Unit on-orbit spares for the Space Station. The model maximizes system availability under the constraints of logistics resupply-cargo weight and volume allocations.

  18. Comparative TEM study of bonded silicon/silicon interfaces fabricated by hydrophilic, hydrophobic and UHV wafer bonding

    International Nuclear Information System (INIS)

    Reznicek, A.; Scholz, R.; Senz, S.; Goesele, U.


    Wafers of Czochralski-grown silicon were bonded hydrophilically, hydrophobically and in ultrahigh vacuum (UHV) at room temperature. Wafers bonded hydrophilically adhere together by hydrogen bonds, those bonded hydrophobically by van der Waals forces and UHV-bonded ones by covalent bonds. Annealing the pre-bonded hydrophilic and hydrophobic wafer pairs in argon for 2 h at different temperatures increases the initially low bonding energy. UHV-bonded wafer pairs were also annealed to compare the results. Transmission electron microscopy (TEM) investigations show nano-voids at the interface. The void density depends on the initial bonding strength. During annealing the shape, coverage and density of the voids change significantly

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

    Directory of Open Access Journals (Sweden)

    Fahimeh Farzanegan


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

  20. Bonding Durability of Four Adhesive Systems

    Directory of Open Access Journals (Sweden)

    Leila Atash Biz Yeganeh


    Full Text Available Objectives: This study aimed to compare the durability of four adhesive systems by assessing their microtensile bond strength (MTBS and microleakage during six months of water storage.Materials and Methods: A total of 128 human third molars were used. The adhesives tested were Scotch Bond Multipurpose (SBMP, Single Bond (SB, Clearfil-SE bond (CSEB, and All-Bond SE (ABSE. After sample preparation for MTBS testing, the microspecimens were subjected to microtensile tester after one day and six months of water storage. For microleakage evaluation, facial and lingual class V cavities were prepared and restored with composite. After thermocycling, microleakage was evaluated. Bond strength values were subjected to one-way ANOVA and Tamhane’s test, and the microleakage data were analyzed by the Kruskal-Wallis, Dunn, Mann Whitney and Wilcoxon tests (P<0.05.Results: Single Bond yielded the highest and ABSE yielded the lowest bond strength at one day and six months. Short-term bond strength of SBMP and CSEB was similar. After six months, a significant decrease in bond strength was observed in ABSE and SBMP groups. At one day, ABSE showed the highest microleakage at the occlusal margin; however, at the gingival margin, there was no significant difference among groups. Long-term microleakage of all groups at the occlusal margins was similar, whilst gingival margins of SBMP and SB showed significantly higher microleakage.Conclusion: The highest MTBS and favorable sealability were obtained by Clearfil SE bond. Water storage had no effect on microleakage of self-etch adhesives at the gingival margin or MTBS of CSEB and SB. 

  1. Composite Laser Ceramics by Advanced Bonding Technology. (United States)

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


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

  2. Hydrogenation of graphene nanoflakes and C-H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

    Institute of Scientific and Technical Information of China (English)

    Sheng Tao; Hui-Ting Liu; Liu-Ming Yan; Bao-Hua Yue; Ai-Jun Li


    The Gibbs free energy change for the hydrogenation of graphene nanoflakes Cn (n =24,28,30 and 32) and the C-H bond dissociation energy of hydrogenated graphene nanoflakes CnHm (n =24,28,30 and 32;and m =1,2 and 3) are evaluated using density functional theory calculations.It is concluded that the graphene nanoflakes and hydrogenated graphene nanoflakes accept the ortharyne structure with peripheral carbon atoms bonded via the most triple bonds and leaving the least unpaired dangling electrons.Five-membered rings are formed at the deep bay sites attributing to the stabilization effect from the pairing of dangling electrons.The hydrogenation reactions which eliminate one unpaired dangling electron and thus decrease the overall multiplicity of the graphene nanoflakes or hydrogenated graphene nanoflakes are spontaneous with negative or near zero Gibbs free energy change.And the resulting C-H bonds are stable with bond dissociation energy in the same range as those of aromatic compounds.The other C-H bonds are not as stable attributing to the excessive unpaired dangling electrons being filled into the C-H anti-bond orbital.

  3. Orbital Resonances in the Vinti Solution (United States)

    Zurita, L. D.

    As space becomes more congested, contested, and competitive, high-accuracy orbital predictions become critical for space operations. Current orbit propagators use the two-body solution with perturbations added, which have significant error growth when numerically integrated for long time periods. The Vinti Solution is a more accurate model than the two-body problem because it also accounts for the equatorial bulge of the Earth. Unfortunately, the Vinti solution contains small divisors near orbital resonances in the perturbative terms of the Hamiltonian, which lead to inaccurate orbital predictions. One approach to avoid the small divisors is to apply transformation theory, which is presented in this research. The methodology of this research is to identify the perturbative terms of the Vinti Solution, perform a coordinate transformation, and derive the new equations of motion for the Vinti system near orbital resonances. An analysis of these equations of motion offers insight into the dynamics found near orbital resonances. The analysis in this research focuses on the 2:1 resonance, which includes the Global Positioning System. The phase portrait of a nominal Global Positioning System satellite orbit is found to contain a libration region and a chaotic region. Further analysis shows that the dynamics of the 2:1 resonance affects orbits with semi-major axes ranging from -5.0 to +5.4 kilometers from an exactly 2:1 resonant orbit. Truth orbits of seven Global Positioning System satellites are produced for 10 years. Two of the satellites are found to be outside of the resonance region and three are found to be influenced by the libration dynamics of the resonance. The final satellite is found to be influenced by the chaotic dynamics of the resonance. This research provides a method of avoiding the small divisors found in the perturbative terms of the Vinti Solution near orbital resonances.

  4. Orbital Dynamics of Low-Earth Orbit Laser-Propelled Space Vehicles

    International Nuclear Information System (INIS)

    Yamakawa, Hiroshi; Funaki, Ikkoh; Komurasaki, Kimiya


    Trajectories applicable to laser-propelled space vehicles with a laser station in low-Earth orbit are investigated. Laser vehicles are initially located in the vicinity of the Earth-orbiting laser station in low-earth orbit at an altitude of several hundreds kilometers, and are accelerated by laser beaming from the laser station. The laser-propelled vehicles start from low-earth orbit and finally escape from the Earth gravity well, enabling interplanetary trajectories and planetary exploration

  5. Validation of Galileo orbits using SLR with a focus on satellites launched into incorrect orbital planes (United States)

    Sośnica, Krzysztof; Prange, Lars; Kaźmierski, Kamil; Bury, Grzegorz; Drożdżewski, Mateusz; Zajdel, Radosław; Hadas, Tomasz


    The space segment of the European Global Navigation Satellite System (GNSS) Galileo consists of In-Orbit Validation (IOV) and Full Operational Capability (FOC) spacecraft. The first pair of FOC satellites was launched into an incorrect, highly eccentric orbital plane with a lower than nominal inclination angle. All Galileo satellites are equipped with satellite laser ranging (SLR) retroreflectors which allow, for example, for the assessment of the orbit quality or for the SLR-GNSS co-location in space. The number of SLR observations to Galileo satellites has been continuously increasing thanks to a series of intensive campaigns devoted to SLR tracking of GNSS satellites initiated by the International Laser Ranging Service. This paper assesses systematic effects and quality of Galileo orbits using SLR data with a main focus on Galileo satellites launched into incorrect orbits. We compare the SLR observations with respect to microwave-based Galileo orbits generated by the Center for Orbit Determination in Europe (CODE) in the framework of the International GNSS Service Multi-GNSS Experiment for the period 2014.0-2016.5. We analyze the SLR signature effect, which is characterized by the dependency of SLR residuals with respect to various incidence angles of laser beams for stations equipped with single-photon and multi-photon detectors. Surprisingly, the CODE orbit quality of satellites in the incorrect orbital planes is not worse than that of nominal FOC and IOV orbits. The RMS of SLR residuals is even lower by 5.0 and 1.5 mm for satellites in the incorrect orbital planes than for FOC and IOV satellites, respectively. The mean SLR offsets equal -44.9, -35.0, and -22.4 mm for IOV, FOC, and satellites in the incorrect orbital plane. Finally, we found that the empirical orbit models, which were originally designed for precise orbit determination of GNSS satellites in circular orbits, provide fully appropriate results also for highly eccentric orbits with variable linear

  6. 77 FR 29472 - Surety Companies Acceptable on Federal Bonds-Termination: Atlantic Bonding Company, Inc. (United States)


    ... be accepted from this company, and bonds that are continuous in nature should not be renewed. The... DEPARTMENT OF THE TREASURY Fiscal Service Surety Companies Acceptable on Federal Bonds--Termination: Atlantic Bonding Company, Inc. AGENCY: Financial Management Service, Fiscal Service, Department...

  7. Comparison of Shear Bond Strengths of three resin systems for a Base Metal Alloy bonded to

    Directory of Open Access Journals (Sweden)

    Jlali H


    Full Text Available Resin-bonded fixed partial dentures (F.P.D can be used for conservative treatment of partially edentulous"npatients. There are numerous studies regarding the strength of resin composite bond to base meta! alloys. Shear bond"nstrength of three resin systems were invistigated. In this study these systems consisted of: Panavia Ex, Mirage FLC and"nMarathon V. Thirty base metal specimens were prepared from rexillium III alloy and divided into three groups. Then each"ngroup was bonded to enamel of human extracted molar teeth with these systems. All of specimens were stored in water at"n37ac for 48 hours. A shear force was applied to each specimen by the instron universal testing machine. A statistical"nevaluation of the data using one-way analysis of variance showed that there was highly significant difference (P<0.01"nbetween the bond strengths of these three groups."nThe base metal specimens bonded with panavia Ex luting agent, exhibited the highest mean bond strength. Shear bond"nstrength of the specimens bonded to enamel with Mirage F1C showed lower bond strenght than panavia EX. However, the"nlowest bond strength was obtained by the specimens bonded with Marathon V.

  8. Computational insights into the photocyclization of diclofenac in solution: effects of halogen and hydrogen bonding. (United States)

    Bani-Yaseen, Abdulilah Dawoud


    The effects of noncovalent interactions, namely halogen and hydrogen bonding, on the photochemical conversion of the photosensitizing drug diclofenac (DCF) in solution were investigated computationally. Both explicit and implicit solvent effects were qualitatively and quantitatively assessed employing the DFT/6-31+G(d) and SQM(PM7) levels of theory. Full geometry optimizations were performed in solution for the reactant DCF, hypothesized radical-based intermediates, and the main product at both levels of theories. Notably, in good agreement with previous experimental results concerning the intermolecular halogen bonding of DCF, the SQM(PM7) method revealed different values for d(ClO, Å) and ∠(C-ClO, °) for the two chlorine-substituents of DCF, with values of 2.63 Å/162° and 3.13 Å/142° for the trans and cis orientations, respectively. Employing the DFT/6-31+G(d) method with implicit solvent effects was not conclusive; however, explicit solvent effects confirmed the key contribution of hydrogen and halogen bonding in stabilizing/destabilizing the reactant and hypothesized intermediates. Interestingly, the obtained results revealed that a protic solvent such as water can increase the rate of photocyclization of DCF not only through hydrogen bonding effects, but also through halogen bonding. Furthermore, the atomic charges of atoms majorly involved in the photocyclization of DCF were calculated using different methods, namely Mulliken, Hirshfeld, and natural bond orbital (NBO). The obtained results revealed that in all cases there is a notable nonequivalency in the noncovalent intermolecular interactions of the two chlorine substituents of DCF and the radical intermediates with the solvent, which in turn may account for the discrepancy of their reactivity in different media. These computational results provide insight into the importance of halogen and hydrogen bonding throughout the progression of the photochemical conversion of DCF in solution.

  9. Electronic structure and bonding in the ternary silicide YNiSi3

    International Nuclear Information System (INIS)

    Sung, Gi Hong; Kang, Dae Bok


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

  10. The problem of space nuclear power sources collisions with artificial space objects in near-earth orbits

    International Nuclear Information System (INIS)

    Gafarov, A.A.


    Practically all space objects with onboard nuclear power sources stay in earth satellite orbits with an orbital lifetime long enough to reduce their radioactivity to levels presenting no danger for the Earth population. One of the reasons for orbit lifetime reduction can be collisions with other space objects in near-earth orbits. The possible consequence of collisions can be partial, or even complete, destruction of the spacecraft with an onboard nuclear power source; as well as delivery of additional impulse both to the spacecraft and its fragments. It is shown that collisions in orbit do not cause increase of radiation hazard for the Earth population if there is aerodynamic breakup of nuclear power sources into fragments of safe sizes during atmospheric reentry

  11. Hydrogen Bonds and Life in the Universe

    Directory of Open Access Journals (Sweden)

    Giovanni Vladilo


    Full Text Available The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for life possibly different from the terrestrial one, but similarly sustained by genetic and catalytic molecules. We show that functional molecules performing genetic and catalytic tasks must feature a hierarchy of chemical interactions operating in distinct energy bands. Of all known chemical bonds and forces, only hydrogen bonds are able to mediate the directional interactions of lower energy that are needed for the operation of genetic and catalytic tasks. For this reason and because of the unique quantum properties of hydrogen bonding, the functional molecules involved in life processes are predicted to have extensive hydrogen-bonding capabilities. A molecular medium generating a hydrogen-bond network is probably essential to support the activity of the functional molecules. These hydrogen-bond requirements constrain the viability of hypothetical biochemistries alternative to the terrestrial one, provide thermal limits to life molecular processes, and offer a conceptual framework to define a transition from a “covalent-bond stage” to a “hydrogen-bond stage” in prebiotic chemistry.

  12. 40 CFR 280.98 - Surety bond. (United States)


    ...: Performance Bond Date bond executed: Period of coverage: Principal: [legal name and business address of owner... “corporation”] State of incorporation (if applicable): Surety(ies): [name(s) and business address(es)] Scope of...) shall not be discharged by any payment or succession of payments hereunder, unless and until such...

  13. Hydrogen bond dynamics in bulk alcohols

    International Nuclear Information System (INIS)

    Shinokita, Keisuke; Cunha, Ana V.; Jansen, Thomas L. C.; Pshenichnikov, Maxim S.


    Hydrogen-bonded liquids play a significant role in numerous chemical and biological phenomena. In the past decade, impressive developments in multidimensional vibrational spectroscopy and combined molecular dynamics–quantum mechanical simulation have established many intriguing features of hydrogen bond dynamics in one of the fundamental solvents in nature, water. The next class of a hydrogen-bonded liquid—alcohols—has attracted much less attention. This is surprising given such important differences between water and alcohols as the imbalance between the number of hydrogen bonds, each molecule can accept (two) and donate (one) and the very presence of the hydrophobic group in alcohols. Here, we use polarization-resolved pump-probe and 2D infrared spectroscopy supported by extensive theoretical modeling to investigate hydrogen bond dynamics in methanol, ethanol, and isopropanol employing the OH stretching mode as a reporter. The sub-ps dynamics in alcohols are similar to those in water as they are determined by similar librational and hydrogen-bond stretch motions. However, lower density of hydrogen bond acceptors and donors in alcohols leads to the appearance of slow diffusion-controlled hydrogen bond exchange dynamics, which are essentially absent in water. We anticipate that the findings herein would have a potential impact on fundamental chemistry and biology as many processes in nature involve the interplay of hydrophobic and hydrophilic groups

  14. 78 FR 36029 - CDFI Bond Guarantee Program (United States)


    ... the extent a Secondary Loan is financed on a corporate finance basis (i.e., through a Credit... Issue. Bonds will be used to finance Bond Loans to Eligible CDFIs for Eligible Purposes for a period not... financial strength, stability, durability and liquidity as reflected in its corporate credit ratings and...

  15. Index Driven Price Pressure in Corporate Bonds

    DEFF Research Database (Denmark)

    Dick-Nielsen, Jens

    Inclusion and exclusion of bonds from major indices are information-free, monthly events. At these events, liquidity providers get a significant abnormal return by trading against index trackers. The return is highest for bonds that are excluded because of a recent downgrade with a one-day return...

  16. Sol-gel bonding of silicon wafers

    International Nuclear Information System (INIS)

    Barbe, C.J.; Cassidy, D.J.; Triani, G.; Latella, B.A.; Mitchell, D.R.G.; Finnie, K.S.; Bartlett, J.R.; Woolfrey, J.L.; Collins, G.A.


    Low temperature bonding of silicon wafers was achieved using sol-gel technology. The initial sol-gel chemistry of the coating solution was found to influence the mechanical properties of the resulting bonds. More precisely, the influence of parameters such as the alkoxide concentration, water-to-alkoxide molar ratio, pH, and solution aging on the final bond morphologies and interfacial fracture energy was studied. The thickness and density of the sol-gel coating were characterised using ellipsometry. The corresponding bonded specimens were investigated using attenuated total reflectance Fourier transformed infrared spectroscopy to monitor their chemical composition, infrared imaging to control bond integrity, and cross-sectional transmission electron microscopy to study their microstructure. Their interfacial fracture energy was measured using microindentation. An optimum water-to-alkoxide molar ratio of 10 and hydrolysis water at pH = 2 were found. Such conditions led to relatively dense films (> 90%), resulting in bonds with a fracture energy of 3.5 J/m 2 , significantly higher than those obtained using classical hydrophilic bonding (typically 1.5-2.5 J/m 2 ). Ageing of the coating solution was found to decrease the bond strength

  17. 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, ...

  18. Expected Business Conditions and Bond Risk Premia

    DEFF Research Database (Denmark)

    Eriksen, Jonas Nygaard


    In this article, I study the predictability of bond risk premia by means of expectations to future business conditions using survey forecasts from the Survey of Professional Forecasters. I show that expected business conditions consistently affect excess bond returns and that the inclusion of exp...

  19. Nondestructive testing of thermocompression bonds. Final report

    International Nuclear Information System (INIS)

    Hale, G.M.


    A Scanning Laser Acoustic Microscope (SLAM) was used to characterize hybrid microcircuit beam lead bonds formed on thin film networks by a thermocompression process. Results from subsequent pull testing show that the SLAM offered no significant advantage over visual inspection for detecting bad bonds. Infrared microscopy and resistance measurements were also reviewed and rejected as being ineffective inspection methods

  20. 46 CFR 540.6 - Surety bonds. (United States)


    ... transportation. The requirements of Form FMC-132A, however, may be amended by the Commission in a particular case for good cause. (b) In the case of a surety bond which is to cover all passenger operations of the... shall be issued by a bonding company authorized to do business in the United States and acceptable to...