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Sample records for bond orbital analysis

  1. Vibrational spectra and natural bond orbital analysis of organic crystal L-prolinium picrate

    Science.gov (United States)

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

    2012-10-01

    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.

  2. 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

    2013-01-01

    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

  3. 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.

    2010-01-01

    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.

  4. A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea.

    Science.gov (United States)

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

    2015-10-15

    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.

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

    Science.gov (United States)

    Isaev, A. N.

    2016-03-01

    Hydrogen bonded C-H···Y complexes formed by H2O, H2S molecules, hydrogen halides, and halogen-ions with methane, halogen substituted methane as well as with the C2H2 and NCH molecules were studied at the MP2/aug-cc-pVDZ level. The structure of NBOs corresponding to lone pair of acceptor Y, n Y, and vacant anti-σ-bond C-H of proton donor was analyzed and estimates of second order perturbation energy E(2) characterizing donor-acceptor n Y → σ C-H * charge-transfer interaction were obtained. Computational results for complexes of methane and its halogen substituted derivatives show that for each set of analogous structures, the EnY→σ*C-H (2) energy tends to grow with an increase in the s-component percentage in the lone pair NBO of acceptor Y. Calculations for different C···Y distances show that the equilibrium geometries of complexes lie in the region where the E(2) energy is highest and it changes symbatically with the length of the covalent E-H bond when the R(C···Y) distance is varied. The performed analysis allows us to divide the hydrogen bonded complexes into two groups, depending on the pattern of overlapping for NBOs of the hydrogen bridge.

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

    Science.gov (United States)

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

    2014-09-01

    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.

  7. About counterintuitive orbital mixing and bond populations

    International Nuclear Information System (INIS)

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

    1983-01-01

    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

  8. Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

    Science.gov (United States)

    Borah, Mukunda Madhab; Devi, Th. Gomti

    2018-06-01

    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.

  9. Orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.

    1995-01-01

    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

  10. Orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.

    1995-01-01

    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.

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

    Science.gov (United States)

    Porchelvi, E. Elamurugu; Muthu, S.

    2015-01-01

    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).

  12. 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

    2014-01-01

    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)

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

    Science.gov (United States)

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

    2017-12-22

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

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

    Science.gov (United States)

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

    2016-12-01

    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.

  15. Assessing the Bonding Properties of Individual Molecular Orbitals

    OpenAIRE

    Robinson, PJ; Alexandrova, AN

    2015-01-01

    © 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...

  16. 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.

    Science.gov (United States)

    Sakota, Kenji; Kageura, Yutaka; Sekiya, Hiroshi

    2008-08-07

    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.

  17. 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.

    Science.gov (United States)

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

    2013-12-05

    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.

  18. 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 ...

  19. Exploratory orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.

    1989-03-01

    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

  20. Exploratory orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.

    1989-03-01

    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.

  1. The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory.

    Science.gov (United States)

    Canotilho, João; Castro, Ricardo A E

    2010-08-01

    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.

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

    International Nuclear Information System (INIS)

    Bursten, B.E.

    1990-01-01

    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)

  3. 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.

    1986-01-01

    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

  4. On-Orbit Software Analysis

    Science.gov (United States)

    Moran, Susanne I.

    2004-01-01

    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

  5. 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

    2012-01-01

    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.

  6. The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.

    Science.gov (United States)

    Kaupp, Martin

    2007-01-15

    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.

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

    Directory of Open Access Journals (Sweden)

    Osman I. Osman

    2017-02-01

    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.

  8. Closed orbit analysis for RHIC

    International Nuclear Information System (INIS)

    Milutinovic, J.; Ruggiero, A.G.

    1989-01-01

    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

  9. Analysis of Disulfide Bond Formation

    NARCIS (Netherlands)

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

    2017-01-01

    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

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

    Science.gov (United States)

    Magnasco, Valerio

    2008-01-01

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

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

    Directory of Open Access Journals (Sweden)

    Dieter Cremer

    2008-06-01

    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.

  12. 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

    2006-01-01

    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

  13. 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.

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

    International Nuclear Information System (INIS)

    Vovna, V.I.

    1988-01-01

    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

  15. Reliability Analysis of Adhesive Bonded Scarf Joints

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Toft, Henrik Stensgaard; Lund, Erik

    2012-01-01

    element analysis (FEA). For the reliability analysis a design equation is considered which is related to a deterministic code-based design equation where reliability is secured by partial safety factors together with characteristic values for the material properties and loads. The failure criteria......A probabilistic model for the reliability analysis of adhesive bonded scarfed lap joints subjected to static loading is developed. It is representative for the main laminate in a wind turbine blade subjected to flapwise bending. The structural analysis is based on a three dimensional (3D) finite...... are formulated using a von Mises, a modified von Mises and a maximum stress failure criterion. The reliability level is estimated for the scarfed lap joint and this is compared with the target reliability level implicitly used in the wind turbine standard IEC 61400-1. A convergence study is performed to validate...

  16. Robustness analysis method for orbit control

    Science.gov (United States)

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

    2017-08-01

    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.

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

    Science.gov (United States)

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

    2015-03-15

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

  18. Orbits

    CERN Document Server

    Xu, Guochang

    2008-01-01

    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.

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

    International Nuclear Information System (INIS)

    Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke

    2014-01-01

    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 )

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

    Science.gov (United States)

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

    2015-03-01

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

  1. Closed orbit related problems: Correction, feedback, and analysis

    International Nuclear Information System (INIS)

    Bozoki, E.S.

    1995-01-01

    Orbit correction - moving the orbit to a desired orbit, orbit stability - keeping the orbit on the desired orbit using feedback to filter out unwanted noise, and orbit analysis - to learn more about the model of the machine, are strongly interrelated. They are the three facets of the same problem. The better one knows the model of the machine, the better the predictions that can be made on the behavior of the machine (inverse modeling) and the more accurately one can control the machine. On the other hand, one of the tools to learn more about the machine (modeling) is to study and analyze the orbit response to open-quotes kicks.close quotes

  2. Orbital

    OpenAIRE

    Yourshaw, Matthew Stephen

    2017-01-01

    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

  3. Burn Delay Analysis of the Lunar Orbit Insertion for Korea Pathfinder Lunar Orbiter

    Science.gov (United States)

    Bae, Jonghee; Song, Young-Joo; Kim, Young-Rok; Kim, Bangyeop

    2017-12-01

    The first Korea lunar orbiter, Korea Pathfinder Lunar Orbiter (KPLO), has been in development since 2016. After launch, the KPLO will execute several maneuvers to enter into the lunar mission orbit, and will then perform lunar science missions for one year. Among these maneuvers, the lunar orbit insertion (LOI) is the most critical maneuver because the KPLO will experience an extreme velocity change in the presence of the Moon’s gravitational pull. However, the lunar orbiter may have a delayed LOI burn during operation due to hardware limitations and telemetry delays. This delayed burn could occur in different captured lunar orbits; in the worst case, the KPLO could fly away from the Moon. Therefore, in this study, the burn delay for the first LOI maneuver is analyzed to successfully enter the desired lunar orbit. Numerical simulations are performed to evaluate the difference between the desired and delayed lunar orbits due to a burn delay in the LOI maneuver. Based on this analysis, critical factors in the LOI maneuver, the periselene altitude and orbit period, are significantly changed and an additional delta-V in the second LOI maneuver is required as the delay burn interval increases to 10 min from the planned maneuver epoch.

  4. 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

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    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.

  5. Asteroid orbital error analysis: Theory and application

    Science.gov (United States)

    Muinonen, K.; Bowell, Edward

    1992-01-01

    We present a rigorous Bayesian theory for asteroid orbital error estimation in which the probability density of the orbital elements is derived from the noise statistics of the observations. For Gaussian noise in a linearized approximation the probability density is also Gaussian, and the errors of the orbital elements at a given epoch are fully described by the covariance matrix. The law of error propagation can then be applied to calculate past and future positional uncertainty ellipsoids (Cappellari et al. 1976, Yeomans et al. 1987, Whipple et al. 1991). To our knowledge, this is the first time a Bayesian approach has been formulated for orbital element estimation. In contrast to the classical Fisherian school of statistics, the Bayesian school allows a priori information to be formally present in the final estimation. However, Bayesian estimation does give the same results as Fisherian estimation when no priori information is assumed (Lehtinen 1988, and reference therein).

  6. Feasibility analysis of cislunar flight using the Shuttle Orbiter

    Science.gov (United States)

    Haynes, Davy A.

    1991-01-01

    A first order orbital mechanics analysis was conducted to examine the possibility of utilizing the Space Shuttle Orbiter to perform payload delivery missions to lunar orbit. In the analysis, the earth orbit of departure was constrained to be that of Space Station Freedom. Furthermore, no enhancements of the Orbiter's thermal protection system were assumed. Therefore, earth orbit insertion maneuvers were constrained to be all propulsive. Only minimal constraints were placed on the lunar orbits and no consideration was given to possible landing sites for lunar surface payloads. The various phases and maneuvers of the mission are discussed for both a conventional (Apollo type) and an unconventional mission profile. The velocity impulses needed, and the propellant masses required are presented for all of the mission maneuvers. Maximum payload capabilities were determined for both of the mission profiles examined. In addition, other issues relating to the feasibility of such lunar shuttle missions are discussed. The results of the analysis indicate that the Shuttle Orbiter would be a poor vehicle for payload delivery missions to lunar orbit.

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

    Science.gov (United States)

    Marković, Svetlana; Tošović, Jelena

    2015-09-03

    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. An empirical analysis of Diaspora bonds

    OpenAIRE

    AKKOYUNLU, Şule; STERN, Max

    2018-01-01

    Abstract. This study is the first to investigate theoretically and empirically the determinants of Diaspora Bonds for eight developing countries (Bangladesh, Ethiopia, Ghana, India, Lebanon, Pakistan, the Philippines, and Sri-Lanka) and one developed country - Israel for the period 1951 and 2008. Empirical results are consistent with the predictions of the theoretical model. The most robust variables are the closeness indicator and the sovereign rating, both on the demand-side. The spread is ...

  9. Orbiter CCTV video signal noise analysis

    Science.gov (United States)

    Lawton, R. M.; Blanke, L. R.; Pannett, R. F.

    1977-01-01

    The amount of steady state and transient noise which will couple to orbiter CCTV video signal wiring is predicted. The primary emphasis is on the interim system, however, some predictions are made concerning the operational system wiring in the cabin area. Noise sources considered are RF fields from on board transmitters, precipitation static, induced lightning currents, and induced noise from adjacent wiring. The most significant source is noise coupled to video circuits from associated circuits in common connectors. Video signal crosstalk is the primary cause of steady state interference, and mechanically switched control functions cause the largest induced transients.

  10. Economic analysis requirements in support of orbital debris regulatory policy

    Science.gov (United States)

    Greenberg, Joel S.

    1996-10-01

    As the number of Earth orbiting objects increases so does the potential for generating orbital debris with the consequent increase in the likelihood of impacting and damaging operating satellites. Various debris remediation approaches are being considered that encompass both in-orbit and return-to-Earth schema and have varying degrees of operations, cost, international competitiveness, and safety implications. Because of the diversity of issues, concerns and long-term impacts, there is a clear need for the setting of government policies that will lead to an orderly abatement of the potential orbital debris hazards. These policies may require the establishment of a supportive regulatory regime. The Department of Transportation is likely to have regulatory responsibilities relating to orbital debris stemming from its charge to protect the public health and safety, safety of property, and national security interests and foreign policy interests of the United States. This paper describes DOT's potential regulatory role relating to orbital debris remediation, the myriad of issues concerning the need for establishing government policies relating to orbital debris remediation and their regulatory implications, the proposed technological solutions and their economic and safety implications. Particular emphasis is placed upon addressing cost-effectiveness and economic analyses as they relate to economic impact analysis in support of regulatory impact analysis.

  11. Global and local approaches to population analysis: Bonding patterns in superheavy element compounds

    Science.gov (United States)

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

    2018-03-01

    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.

  12. Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments.

    Science.gov (United States)

    Engelhardt, Felix; Maaß, Christian; Andrada, Diego M; Herbst-Irmer, Regine; Stalke, Dietmar

    2018-03-28

    Lithium amides are versatile C-H metallation reagents with vast industrial demand because of their high basicity combined with their weak nucleophilicity, and they are applied in kilotons worldwide annually. The nuclearity of lithium amides, however, modifies and steers reactivity, region- and stereo-selectivity and product diversification in organic syntheses. In this regard, it is vital to understand Li-N bonding as it causes the aggregation of lithium amides to form cubes or ladders from the polar Li-N covalent metal amide bond along the ring stacking and laddering principle. Deaggregation, however, is more governed by the Li←N donor bond to form amine adducts. The geometry of the solid state structures already suggests that there is σ- and π-contribution to the covalent bond. To quantify the mutual influence, we investigated [{(Me 2 NCH 2 ) 2 (C 4 H 2 N)}Li] 2 ( 1 ) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA). This new approach allows for the grading of electrostatic Li + N - , covalent Li-N and donating Li←N bonding, and provides a way to modify traditional widely-used heuristic concepts such as the -I and +I inductive effects. The electron density ρ ( r ) and its second derivative, the Laplacian ∇ 2 ρ ( r ), mirror the various types of bonding. Most remarkably, from the topological descriptors, there is no clear separation of the lithium amide bonds from the lithium amine donor bonds. The computed natural partial charges for lithium are only +0.58, indicating an optimal density supply from the four nitrogen atoms, while the Wiberg bond orders of about 0.14 au suggest very weak bonding. The interaction energy between the two pincer molecules, (C 4 H 2 N) 2 2- , with the Li 2 2+ moiety is very strong ( ca. -628 kcal mol -1 ), followed by the bond dissociation energy (-420.9 kcal mol -1 ). Partitioning the interaction energy

  13. Analysis of orbitally excited B-mesons

    CERN Document Server

    Albrecht, Zoltan; Quast, Gunter

    2003-01-01

    This thesis reports on the study of orbitally excited B** mesons in DELPHI b-events taken in the years 1994 to 2000 with the DELPHI detector at the LEP collider. The analyses presented represent the result of applying much improved and extended techniques of spectroscopy since the first DELPHI publication in 1995. A major improvement has occurred in the area of particle identification, where a neural network approach has been implemented in the DELPHI software package. Developments in the area of neural networks have led to much improved enrichment of the excited B states. The Bˆ{**} neural networks identify, on a track-by-track basis, the decay pion/kaon originating from the Bˆ{**} decay, suppressing background and keeping signal events in an efficient way. To improve detector resolution, a further application of neural networks has been applied to reconstruct the underlying Q-value. The corresponding network gives a correction on existing measurements of the Q-value in the form of a probability density fu...

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

    Energy Technology Data Exchange (ETDEWEB)

    Ohwaki, Tsukuru [Advanced Materials Laboratory, Nissan Research Center, Nissan Motor Co., Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa 237-8523 (Japan); Otani, Minoru [Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568 (Japan); Ozaki, Taisuke [Research Center for Simulation Science (RCSS), Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292 (Japan)

    2014-06-28

    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{sub 4})

  15. Analysis of Bonds as an Instrument for Financing Mining Investments

    Science.gov (United States)

    Ranosz, Robert

    2017-06-01

    The purpose of this article is to examine the structure of financing for mining enterprises in the years 2007-2013, with particular emphasis on bonds. The document pays special attention to Polish mining enterprises. The financing structure analysis was based on data collected from financial statements (cash flows) of the largest mining companies in Poland, and their comparison with the results of global mining enterprises pursuant to reports prepared by international advisory firms. The article takes into account capital sources such as: corporate bonds, bank loans and issue of shares. As indicated by the performed analysis, mining enterprises both around the world and in Poland are increasingly eager to take advantage of obtaining business financing from issue of corporate bonds. It should also be recognized that in the analyzed period, both global and Polish mining enterprises deviate from forms of financing such as issue of shares. This may be caused by the fact that the bonds market in Poland is becoming increasingly popular, mainly due to interest rate on bonds being lower in comparison with bank loans. Another reason may be that banks and potential buyers of shares are less eager to finance this type of investment due to a relatively substantial risk acceptable to bondholders.

  16. Comprehensive physical analysis of bond wire interfaces in power modules

    DEFF Research Database (Denmark)

    Popok, Vladimir; Pedersen, Kristian Bonderup; Kristensen, Peter Kjær

    2016-01-01

    causing failures. In this paper we present a review on the set of our experimental and theoretical studies allowing comprehensive physical analysis of changes in materials under active power cycling with focus on bond wire interfaces and thin metallisation layers. The developed electro-thermal and thermo...

  17. Thermal stresses in the space shuttle orbiter: Analysis versus test

    International Nuclear Information System (INIS)

    Grooms, H.R.; Gibson, W.F. Jr.; Benson, P.L.

    1984-01-01

    Significant temperature differences occur between the internal structure and the outer skin of the Space Shuttle Orbiter as it returns from space. These temperature differences cause important thermal stresses. A finite element model containing thousands of degrees of freedom is used to predict these stresses. A ground test was performed to verify the prediction method. The analysis and test results compare favorably. (orig.)

  18. Model analysis of molecular conformations in terms of weak interactions between non bonded atoms

    International Nuclear Information System (INIS)

    Lombardi, E.

    1988-01-01

    The aim of the present paper is to establish a reliable basis for the evaluation of stable conformations and rotational barriers for molecules, with possible applications to systems of biological interest. It is proceeded in two steps: first, the effect of chemical environment on orbitals of a given atom is studied for diatomic units, adopting a valence-bond approach and considering, as prototypes, the two simplest series of diatomic molecules with one valence electron each, i.e. the alkali diatomics and the alkali hydrides. In the model, the orbital of the hydrogen atom by a simple (''1S'') gaussian function, the valence orbital of an alkali atom by a function (r 2 -a 2 ) times a simple gaussian (''2S'' gaussian). Dissociation energies D e and equilibrium distances R e are calculated using a scanning procedure. Agreement with experiment is quantitative for the alkali diatomics. For alkali hydrides, good agreement is obtained only if validity of a rule β e R e =constant, for the two atoms separately, is postulated; β e is the characteristic parameter of a ''1S'' gaussian (hydrogen) or a ''2S'' gaussian (alkali atom) function. In a second step, the authors assume validity of the same rule in conformational analysis for any single bonded A-B molecule with A=C, O, N, P, Si, Ge and B=H, or a halogen atom. Gauge β e values for H, F and C are obtained by fitting experimental rotational barriers in C 2 H 6 , C 2 F 6 and C 3 H 8 . Stable conformation of, and barriers to rotation in, ethane-like rotors are determined, applying first-order exchange perturbation theory, in terms of two- and many-center exchange interactions in cluster of non-bonded atoms. Some 60 molecules are analyzed. Agreement with experiments is strikngly good except for a few systematic deviation. Reasons for such discrepancies are discussed

  19. Adhesive bonds for optics: analysis and trade-offs

    Science.gov (United States)

    Daly, John G.; Hawk, Matthew D.

    2017-08-01

    Fastening optical elements with adhesives presents challenges when dissimilar materials (almost always the case) are encountered and environmental exposures from temperature changes, shock and vibration must be met. A brief review of standard processes will be followed by a selection criteria for the optic, its substrate, the bond geometry, surface preparation, application and cure. Common analysis practices will be compared to Finite Element models. The impact of stress in terms of distortion and level of risk of bond failure is highlighted. Trade-offs will be presented as aids in determination of the best approach. Some areas addressed will be different adhesive types, matching CTE's, stress effects, athermal bonds, monolithic designs, and the use of flexures.

  20. Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D.L.

    2017-01-01

    Roč. 28, č. 4 (2017), s. 1033-1043 ISSN 1040-0400 Institutional support: RVO:67985858 Keywords : peculiarity of Be(0) bonding * DAFH analysis * multicenter bond indices Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.582, year: 2016

  1. Mission Analysis and Orbit Control of Interferometric Wheel Formation Flying

    Science.gov (United States)

    Fourcade, J.

    Flying satellite in formation requires maintaining the specific relative geometry of the spacecraft with high precision. This requirement raises new problem of orbit control. This paper presents the results of the mission analysis of a low Earth observation system, the interferometric wheel, patented by CNES. This wheel is made up of three receiving spacecraft, which follow an emitting Earth observation radar satellite. The first part of this paper presents trades off which were performed to choose orbital elements of the formation flying which fulfils all constraints. The second part presents orbit positioning strategies including reconfiguration of the wheel to change its size. The last part describes the station keeping of the formation. Two kinds of constraints are imposed by the interferometric system : a constraint on the distance between the wheel and the radar satellite, and constraints on the distance between the wheel satellites. The first constraint is fulfilled with a classical chemical station keeping strategy. The second one is fulfilled using pure passive actuators. Due to the high stability of the relative eccentricity of the formation, only the relative semi major axis had to be controlled. Differential drag due to differential attitude motion was used to control relative altitude. An autonomous orbit controller was developed and tested. The final accuracy is a relative station keeping better than few meters for a wheel size of one kilometer.

  2. Attitude control analysis of tethered de-orbiting

    Science.gov (United States)

    Peters, T. V.; Briz Valero, José Francisco; Escorial Olmos, Diego; Lappas, V.; Jakowski, P.; Gray, I.; Tsourdos, A.; Schaub, H.; Biesbroek, R.

    2018-05-01

    The increase of satellites and rocket upper stages in low earth orbit (LEO) has also increased substantially the danger of collisions in space. Studies have shown that the problem will continue to grow unless a number of debris are removed every year. A typical active debris removal (ADR) mission scenario includes launching an active spacecraft (chaser) which will rendezvous with the inactive target (debris), capture the debris and eventually deorbit both satellites. Many concepts for the capture of the debris while keeping a connection via a tether, between the target and chaser have been investigated, including harpoons, nets, grapples and robotic arms. The paper provides an analysis on the attitude control behaviour for a tethered de-orbiting mission based on the ESA e.Deorbit reference mission, where Envisat is the debris target to be captured by a chaser using a net which is connected to the chaser with a tether. The paper provides novel insight on the feasibility of tethered de-orbiting for the various mission phases such as stabilization after capture, de-orbit burn (plus stabilization), stabilization during atmospheric pass, highlighting the importance of various critical mission parameters such as the tether material. It is shown that the selection of the appropriate tether material while using simple controllers can reduce the effort needed for tethered deorbiting and can safely control the attitude of the debris/chaser connected with a tether, without the danger of a collision.

  3. 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.

    1991-01-01

    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

  4. Structural Health Monitoring Analysis for the Orbiter Wing Leading Edge

    Science.gov (United States)

    Yap, Keng C.

    2010-01-01

    This viewgraph presentation reviews Structural Health Monitoring Analysis for the Orbiter Wing Leading Edge. The Wing Leading Edge Impact Detection System (WLE IDS) and the Impact Analysis Process are also described to monitor WLE debris threats. The contents include: 1) Risk Management via SHM; 2) Hardware Overview; 3) Instrumentation; 4) Sensor Configuration; 5) Debris Hazard Monitoring; 6) Ascent Response Summary; 7) Response Signal; 8) Distribution of Flight Indications; 9) Probabilistic Risk Analysis (PRA); 10) Model Correlation; 11) Impact Tests; 12) Wing Leading Edge Modeling; 13) Ascent Debris PRA Results; and 14) MM/OD PRA Results.

  5. Analysis of orbit determination from Earth-based tracking for relay satellites in a perturbed areostationary orbit

    Science.gov (United States)

    Romero, P.; Pablos, B.; Barderas, G.

    2017-07-01

    Areostationary satellites are considered a high interest group of satellites to satisfy the telecommunications needs of the foreseen missions to Mars. An areostationary satellite, in an areoequatorial circular orbit with a period of 1 Martian sidereal day, would orbit Mars remaining at a fixed location over the Martian surface, analogous to a geostationary satellite around the Earth. This work addresses an analysis of the perturbed orbital motion of an areostationary satellite as well as a preliminary analysis of the aerostationary orbit estimation accuracy based on Earth tracking observations. First, the models for the perturbations due to the Mars gravitational field, the gravitational attraction of the Sun and the Martian moons, Phobos and Deimos, and solar radiation pressure are described. Then, the observability from Earth including possible occultations by Mars of an areostationary satellite in a perturbed areosynchronous motion is analyzed. The results show that continuous Earth-based tracking is achievable using observations from the three NASA Deep Space Network Complexes in Madrid, Goldstone and Canberra in an occultation-free scenario. Finally, an analysis of the orbit determination accuracy is addressed considering several scenarios including discontinuous tracking schedules for different epochs and different areoestationary satellites. Simulations also allow to quantify the aerostationary orbit estimation accuracy for various tracking series durations and observed orbit arc-lengths.

  6. Analysis of Errors in a Special Perturbations Satellite Orbit Propagator

    Energy Technology Data Exchange (ETDEWEB)

    Beckerman, M.; Jones, J.P.

    1999-02-01

    We performed an analysis of error densities for the Special Perturbations orbit propagator using data for 29 satellites in orbits of interest to Space Shuttle and International Space Station collision avoidance. We find that the along-track errors predominate. These errors increase monotonically over each 36-hour prediction interval. The predicted positions in the along-track direction progressively either leap ahead of or lag behind the actual positions. Unlike the along-track errors the radial and cross-track errors oscillate about their nearly zero mean values. As the number of observations per fit interval decline the along-track prediction errors, and amplitudes of the radial and cross-track errors, increase.

  7. The metal-carbonyl bond in Ni(CO)4 and Fe(CO)5 - A clear-cut analysis

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Bagus, P. S.

    1984-01-01

    A detailed analysis of the metal-carbonyl bonding in Ni(CO)4 and Fe(CO)5, based on the newly developed contained space orbital variation (CSOV) method, is carried out to investigate various contributing factors to the interaction. Three aspects about the metal-CO interaction are presented: (1) the frozen orbital repulsion between the metal 4s and the CO is large; (2) the metal to CO pi donation is energetically much more important than the CO to the metal sigma donation; and (3) the metal 4s and 4p orbitals make a very small contribution (smaller than 0.4 eV) to the interaction energy; the largest portion of this contribution arises from the CO to metal sigma donation.

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

    Science.gov (United States)

    Khaledi, Kavan; Wulfinghoff, Stephan; Reese, Stefanie

    2018-05-01

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

  9. Scout: orbit analysis and hazard assessment for NEOCP objects

    Science.gov (United States)

    Farnocchia, Davide; Chesley, Steven R.; Chamberlin, Alan B.

    2016-10-01

    It typically takes a few days for a newly discovered asteroid to be officially recognized as a real object. During this time, the tentative discovery is published on the Minor Planet Center's Near-Earth Object Confirmation Page (NEOCP) until additional observations confirm that the object is a real asteroid rather than an observational artifact or an artificial object. Also, NEOCP objects could have a limited observability window and yet be scientifically interesting, e.g., radar and lightcurve targets, mini-moons (temporary Earth captures), mission accessible targets, close approachers or even impactors. For instance, the only two asteroids discovered before an impact, 2008 TC3 and 2014 AA, both reached the Earth less than a day after discovery. For these reasons we developed Scout, an automated system that provides an orbital and hazard assessment for NEOCP objects within minutes after the observations are available. Scout's rapid analysis increases the chances of securing the trajectory of interesting NEOCP objects before the ephemeris uncertainty grows too large or the observing geometry becomes unfavorable. The generally short observation arcs, perhaps only a few hours or even less, lead severe degeneracies in the orbit estimation process. To overcome these degeneracies Scout relies on systematic ranging, a technique that derives possible orbits by scanning a grid in the poorly constrained space of topocentric range and range rate, while the plane-of-sky position and motion are directly tied to the recorded observations. This scan allows us to derive a distribution of the possible orbits and in turn identify the NEOCP objects of most interest to prioritize followup efforts. In particular, Scout ranks objects according to the likelihood of an impact, estimates the close approach distance, the Earth-relative minimum orbit intersection distance and v-infinity, and computes scores to identify objects more likely to be an NEO, a km-sized NEO, a Potentially

  10. Uncertainty Requirement Analysis for the Orbit, Attitude, and Burn Performance of the 1st Lunar Orbit Insertion Maneuver

    Directory of Open Access Journals (Sweden)

    Young-Joo Song

    2016-12-01

    Full Text Available In this study, the uncertainty requirements for orbit, attitude, and burn performance were estimated and analyzed for the execution of the 1st lunar orbit insertion (LOI maneuver of the Korea Pathfinder Lunar Orbiter (KPLO mission. During the early design phase of the system, associate analysis is an essential design factor as the 1st LOI maneuver is the largest burn that utilizes the onboard propulsion system; the success of the lunar capture is directly affected by the performance achieved. For the analysis, the spacecraft is assumed to have already approached the periselene with a hyperbolic arrival trajectory around the moon. In addition, diverse arrival conditions and mission constraints were considered, such as varying periselene approach velocity, altitude, and orbital period of the capture orbit after execution of the 1st LOI maneuver. The current analysis assumed an impulsive LOI maneuver, and two-body equations of motion were adapted to simplify the problem for a preliminary analysis. Monte Carlo simulations were performed for the statistical analysis to analyze diverse uncertainties that might arise at the moment when the maneuver is executed. As a result, three major requirements were analyzed and estimated for the early design phase. First, the minimum requirements were estimated for the burn performance to be captured around the moon. Second, the requirements for orbit, attitude, and maneuver burn performances were simultaneously estimated and analyzed to maintain the 1st elliptical orbit achieved around the moon within the specified orbital period. Finally, the dispersion requirements on the B-plane aiming at target points to meet the target insertion goal were analyzed and can be utilized as reference target guidelines for a mid-course correction (MCC maneuver during the transfer. More detailed system requirements for the KPLO mission, particularly for the spacecraft bus itself and for the flight dynamics subsystem at the ground

  11. An analysis of near-circular lunar mapping orbits

    Indian Academy of Sciences (India)

    Numerical investigations have been carried out to analyse the evolution of lunar circular orbits and the influence of the higher order harmonics of the lunar gravity field. The aim is to select the appropriate near-circular orbit characteristics, which extend orbit life through passive orbit maintenance. The spherical harmonic ...

  12. Signal analysis approach to ultrasonic evaluation of diffusion bond quality

    International Nuclear Information System (INIS)

    Thomas, Graham; Chinn, Diane

    1999-01-01

    Solid state bonds like the diffusion bond are attractive techniques for joining dissimilar materials since they are not prone to the defects that occur with fusion welding. Ultrasonic methods can detect the presence of totally unbonded regions but have difficulty sensing poor bonded areas where the substrates are in intimate contact. Standard ultrasonic imaging is based on amplitude changes in the signal reflected from the bond interface. Unfortunately, amplitude alone is not sensitive to bond quality. We demonstrated that there is additional information in the ultrasonic signal that correlates with bond quality. In our approach, we interrogated a set of dissimilar diffusion bonded samples with broad band ultrasonic signals. The signals were digitally processed and the characteristics of the signals that corresponded to bond quality were determined. These characteristics or features were processed with pattern recognition algorithms to produce predictions of bond quality. The predicted bond quality was then compared with the destructive measurement to assess the classification capability of the ultrasonic technique

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

    Science.gov (United States)

    Wang, Weizhou; Hobza, Pavel

    2008-05-01

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

  14. SPICE Module for the Satellite Orbit Analysis Program (SOAP)

    Science.gov (United States)

    Coggi, John; Carnright, Robert; Hildebrand, Claude

    2008-01-01

    A SPICE module for the Satellite Orbit Analysis Program (SOAP) precisely represents complex motion and maneuvers in an interactive, 3D animated environment with support for user-defined quantitative outputs. (SPICE stands for Spacecraft, Planet, Instrument, Camera-matrix, and Events). This module enables the SOAP software to exploit NASA mission ephemeris represented in the JPL Ancillary Information Facility (NAIF) SPICE formats. Ephemeris types supported include position, velocity, and orientation for spacecraft and planetary bodies including the Sun, planets, natural satellites, comets, and asteroids. Entire missions can now be imported into SOAP for 3D visualization, playback, and analysis. The SOAP analysis and display features can now leverage detailed mission files to offer the analyst both a numerically correct and aesthetically pleasing combination of results that can be varied to study many hypothetical scenarios. The software provides a modeling and simulation environment that can encompass a broad variety of problems using orbital prediction. For example, ground coverage analysis, communications analysis, power and thermal analysis, and 3D visualization that provide the user with insight into complex geometric relations are included. The SOAP SPICE module allows distributed science and engineering teams to share common mission models of known pedigree, which greatly reduces duplication of effort and the potential for error. The use of the software spans all phases of the space system lifecycle, from the study of future concepts to operations and anomaly analysis. It allows SOAP software to correctly position and orient all of the principal bodies of the Solar System within a single simulation session along with multiple spacecraft trajectories and the orientation of mission payloads. In addition to the 3D visualization, the user can define numeric variables and x-y plots to quantitatively assess metrics of interest.

  15. Theoretical investigation of compounds with triple bonds

    International Nuclear Information System (INIS)

    Devarajan, Deepa

    2011-01-01

    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.

  16. Bonding analysis of planar hypercoordinate atoms via the generalized BLW-LOL.

    Science.gov (United States)

    Bomble, Laetitia; Steinmann, Stephan N; Perez-Peralta, Nancy; Merino, Gabriel; Corminboeuf, Clemence

    2013-10-05

    The multicenter bonding pattern of the intriguing hexa-, hepta-, and octacoordinate boron wheel series (e.g., CB62-, CB7-, B82-, and SiB8 as well as the experimentally detected CB7- isomer) is revised using the block-localized wave function analyzed by the localized orbital locator (BLW-LOL). The more general implementation of BLW combined with the LOL scalar field is not restricted to the analysis of the out-of-plane π-system but can also provide an intuitive picture of the σ-radial delocalization and of the role of the central atom. The results confirm the presence of a π-ring current pattern similar to that of benzene. In addition, the LOLπ isosurfaces along with the maximum intensity in the ΔLOL profiles located above and below the ring suggest that the central atom plays a minor role in the π-delocalized bonding pattern. Finally, the analysis of the σ-framework in these boron wheels is in line with a moderated inner cyclic rather than disk-type delocalization. Copyright © 2013 Wiley Periodicals, Inc.

  17. 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‡

    Science.gov (United States)

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

    2009-01-01

    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

  18. 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.

    Science.gov (United States)

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

    2009-04-14

    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.

  19. 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).

    Science.gov (United States)

    Pandey, Krishna K

    2012-03-21

    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

  20. Outcomes After Orbital Atherectomy of Severely Calcified Left Main Lesions: Analysis of the ORBIT II Study.

    Science.gov (United States)

    Lee, Michael S; Shlofmitz, Evan; Shlofmitz, Richard; Sahni, Sheila; Martinsen, Brad; Chambers, Jeffrey

    2016-09-01

    The ORBIT II trial reported excellent outcomes in patients with severely calcified coronary lesions treated with orbital atherectomy. Severe calcification of the left main (LM) artery represents a complex coronary lesion subset. This study evaluated the safety and efficacy of coronary orbital atherectomy to prepare severely calcified protected LM artery lesions for stent placement. The ORBIT II trial was a prospective, multicenter clinical trial that enrolled 443 patients with severely calcified coronary lesions in the United States. The major adverse cardiac event (MACE) rate through 2 years post procedure, defined by cardiac death, myocardial infarction (CK-MB >3x upper limit of normal with or without a new pathologic Q-wave) and target-vessel revascularization, was compared in the LM and non-left main (NLM) groups. Among the 443 patients, a total of 10 underwent orbital atherectomy of protected LM artery lesions. At 2 years, there was no significant difference in the 2-year MACE rate in the LM and NLM groups (30.0% vs 19.1%, respectively; P=.36). Cardiac death was low in both groups (0% vs 4.4%, respectively; P=.99). Myocardial infarction occurred within 30 days in both groups (10.0% vs 9.7%, respectively; P=.99). Severe dissection, perforation, persistent slow flow, and persistent no reflow did not occur in the LM group. Abrupt closure occurred in 1 patient in the LM group. Orbital atherectomy for patients with heavily calcified LM coronary artery lesions is safe and feasible. Further studies are needed to assess the safety and efficacy of orbital atherectomy in patients with severely calcified LM artery lesions.

  1. Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory.

    Science.gov (United States)

    Amin, Elizabeth A; Truhlar, Donald G

    2008-01-01

    We present nonrelativistic and relativistic benchmark databases (obtained by coupled cluster calculations) of 10 Zn-ligand bond distances, 8 dipole moments, and 12 bond dissociation energies in Zn coordination compounds with O, S, NH3, H2O, OH, SCH3, and H ligands. These are used to test the predictions of 39 density functionals, Hartree-Fock theory, and seven more approximate molecular orbital theories. In the nonrelativisitic case, the M05-2X, B97-2, and mPW1PW functionals emerge as the most accurate ones for this test data, with unitless balanced mean unsigned errors (BMUEs) of 0.33, 0.38, and 0.43, respectively. The best local functionals (i.e., functionals with no Hartree-Fock exchange) are M06-L and τ-HCTH with BMUEs of 0.54 and 0.60, respectively. The popular B3LYP functional has a BMUE of 0.51, only slightly better than the value of 0.54 for the best local functional, which is less expensive. Hartree-Fock theory itself has a BMUE of 1.22. The M05-2X functional has a mean unsigned error of 0.008 Å for bond lengths, 0.19 D for dipole moments, and 4.30 kcal/mol for bond energies. The X3LYP functional has a smaller mean unsigned error (0.007 Å) for bond lengths but has mean unsigned errors of 0.43 D for dipole moments and 5.6 kcal/mol for bond energies. The M06-2X functional has a smaller mean unsigned error (3.3 kcal/mol) for bond energies but has mean unsigned errors of 0.017 Å for bond lengths and 0.37 D for dipole moments. The best of the semiempirical molecular orbital theories are PM3 and PM6, with BMUEs of 1.96 and 2.02, respectively. The ten most accurate functionals from the nonrelativistic benchmark analysis are then tested in relativistic calculations against new benchmarks obtained with coupled-cluster calculations and a relativistic effective core potential, resulting in M05-2X (BMUE = 0.895), PW6B95 (BMUE = 0.90), and B97-2 (BMUE = 0.93) as the top three functionals. We find significant relativistic effects (∼0.01 Å in bond lengths, ∼0

  2. Space Debris Attitude Simulation - IOTA (In-Orbit Tumbling Analysis)

    Science.gov (United States)

    Kanzler, R.; Schildknecht, T.; Lips, T.; Fritsche, B.; Silha, J.; Krag, H.

    Today, there is little knowledge on the attitude state of decommissioned intact objects in Earth orbit. Observational means have advanced in the past years, but are still limited with respect to an accurate estimate of motion vector orientations and magnitude. Especially for the preparation of Active Debris Removal (ADR) missions as planned by ESA's Clean Space initiative or contingency scenarios for ESA spacecraft like ENVISAT, such knowledge is needed. The In-Orbit Tumbling Analysis tool (IOTA) is a prototype software, currently in development within the framework of ESA's “Debris Attitude Motion Measurements and Modelling” project (ESA Contract No. 40000112447), which is led by the Astronomical Institute of the University of Bern (AIUB). The project goal is to achieve a good understanding of the attitude evolution and the considerable internal and external effects which occur. To characterize the attitude state of selected targets in LEO and GTO, multiple observation methods are combined. Optical observations are carried out by AIUB, Satellite Laser Ranging (SLR) is performed by the Space Research Institute of the Austrian Academy of Sciences (IWF) and radar measurements and signal level determination are provided by the Fraunhofer Institute for High Frequency Physics and Radar Techniques (FHR). Developed by Hyperschall Technologie Göttingen GmbH (HTG), IOTA will be a highly modular software tool to perform short- (days), medium- (months) and long-term (years) propagation of the orbit and attitude motion (six degrees-of-freedom) of spacecraft in Earth orbit. The simulation takes into account all relevant acting forces and torques, including aerodynamic drag, solar radiation pressure, gravitational influences of Earth, Sun and Moon, eddy current damping, impulse and momentum transfer from space debris or micro meteoroid impact, as well as the optional definition of particular spacecraft specific influences like tank sloshing, reaction wheel behaviour

  3. 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.

    Science.gov (United States)

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

    2005-05-26

    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.

  4. Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach.

    Science.gov (United States)

    Orms, Natalie; Rehn, Dirk R; Dreuw, Andreas; Krylov, Anna I

    2018-02-13

    Density-based wave function analysis enables unambiguous comparisons of the electronic structure computed by different methods and removes ambiguity of orbital choices. We use this tool to investigate the performance of different spin-flip methods for several prototypical diradicals and triradicals. In contrast to previous calibration studies that focused on energy gaps between high- and low spin-states, we focus on the properties of the underlying wave functions, such as the number of effectively unpaired electrons. Comparison of different density functional and wave function theory results provides insight into the performance of the different methods when applied to strongly correlated systems such as polyradicals. We show that canonical molecular orbitals for species like large copper-containing diradicals fail to correctly represent the underlying electronic structure due to highly non-Koopmans character, while density-based analysis of the same wave function delivers a clear picture of the bonding pattern.

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

    Directory of Open Access Journals (Sweden)

    Alex J. Corkett

    2017-12-01

    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.

  6. Fracture surface analysis in composite and titanium bonding: Part 1: Titanium bonding

    Science.gov (United States)

    Sanderson, K. A.; Wightman, J. P.

    1985-01-01

    Fractured lap shear Ti 6-4 adherends bonded with polyphenyquinoxaline (PPQ) and polysulfone were analyzed. The effects of adherend pretreatment, stress level, thermal aging, anodizing voltage, and modified adhesive of Ti 6-4 adherend bonded with PPQ on lap shear strength were studied. The effect of adherend pretreatment on lap shear strength was investigated for PS samples. Results of scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) used to study the surface topography and surface composition are also discussed.

  7. Preliminary radar systems analysis for Venus orbiter missions

    Science.gov (United States)

    Brandenburg, R. K.; Spadoni, D. J.

    1971-01-01

    A short, preliminary analysis is presented of the problems involved in mapping the surface of Venus with radar from an orbiting spacecraft. Two types of radar, the noncoherent sidelooking and the focused synthetic aperture systems, are sized to fulfill two assumed levels of Venus exploration. The two exploration levels, regional and local, assumed for this study are based on previous Astro Sciences work (Klopp 1969). The regional level is defined as 1 to 3 kilometer spatial and 0.5 to 1 km vertical resolution of 100 percent 0 of the planet's surface. The local level is defined as 100 to 200 meter spatial and 50-10 m vertical resolution of about 100 percent of the surfAce (based on the regional survey). A 10cm operating frequency was chosen for both radar systems in order to minimize the antenna size and maximize the apparent radar cross section of the surface.

  8. 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.

    2003-01-01

    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

  9. 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.

    2015-01-01

    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

  10. 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.

    Science.gov (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

    2013-10-01

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-09-01

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

  12. Analytic robust stability analysis of SVD orbit feedback

    CERN Document Server

    Pfingstner, Jürgen

    2012-01-01

    Orbit feedback controllers are indispensable for the operation of modern particle accelerators. Many such controllers are based on the decoupling of the inputs and outputs of the system to be controlled with the help of the singular value decomposition (SVD controller). It is crucial to verify the stability of SVD controllers, also in the presence of mismatches between the used accelerator model and the real machine (robust stability problem). In this paper, analytical criteria for guaranteed stability margins of SVD orbit feedback systems for three different types of model mismatches are presented: scaling errors of actuators and BPMs (beam position monitors) and additive errors of the orbit response matrix. For the derivation of these criteria, techniques from robust control theory have been used, e.g the small gain theorem. The obtained criteria can be easily applied directly to other SVD orbit feedback systems. As an example, the criteria were applied to the orbit feedback system of the Compact Linear ...

  13. Hydrogen bonding in ionic liquids.

    Science.gov (United States)

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

    2015-03-07

    Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-09-15

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

  15. Micrometeoroid and Orbital Debris (MMOD) Shield Ballistic Limit Analysis Program

    Science.gov (United States)

    Ryan, Shannon

    2013-01-01

    This software implements penetration limit equations for common micrometeoroid and orbital debris (MMOD) shield configurations, windows, and thermal protection systems. Allowable MMOD risk is formulated in terms of the probability of penetration (PNP) of the spacecraft pressure hull. For calculating the risk, spacecraft geometry models, mission profiles, debris environment models, and penetration limit equations for installed shielding configurations are required. Risk assessment software such as NASA's BUMPERII is used to calculate mission PNP; however, they are unsuitable for use in shield design and preliminary analysis studies. The software defines a single equation for the design and performance evaluation of common MMOD shielding configurations, windows, and thermal protection systems, along with a description of their validity range and guidelines for their application. Recommendations are based on preliminary reviews of fundamental assumptions, and accuracy in predicting experimental impact test results. The software is programmed in Visual Basic for Applications for installation as a simple add-in for Microsoft Excel. The user is directed to a graphical user interface (GUI) that requires user inputs and provides solutions directly in Microsoft Excel workbooks.

  16. Analysis of the influence of orbital disturbances applied to an artificial lunar satellite

    International Nuclear Information System (INIS)

    Gonçalves, L D; Rocco, E M; De Moraes, R V

    2015-01-01

    This paper analyzes the influence of the orbital disturbance forces in the trajectory of lunar satellites. The following gravitational and non-gravitational orbital disturbances are considered: the non-homogeneity of the lunar gravitational field; the gravitational attraction due to the third body, considering the Earth and the Sun; the lunar albedo; the solar radiation pressure. Numerical models were developed and implemented in an orbital trajectory simulator aiming to understand the dynamics of the orbital motion of an artificial satellite in lunar orbit when considering the simultaneous effect of all disturbances. Different orbits were simulated in order to characterize the major and the minor influence of each disturbing force as function of the inclination and the right ascension of the ascending node. This study can be very useful in the space mission analysis and in the selection of orbits less affected by environmental disturbances. (paper)

  17. Scripting Module for the Satellite Orbit Analysis Program (SOAP)

    Science.gov (United States)

    Carnright, Robert; Paget, Jim; Coggi, John; Stodden, David

    2008-01-01

    This add-on module to the SOAP software can perform changes to simulation objects based on the occurrence of specific conditions. This allows the software to encompass simulation response of scheduled or physical events. Users can manipulate objects in the simulation environment under programmatic control. Inputs to the scripting module are Actions, Conditions, and the Script. Actions are arbitrary modifications to constructs such as Platform Objects (i.e. satellites), Sensor Objects (representing instruments or communication links), or Analysis Objects (user-defined logical or numeric variables). Examples of actions include changes to a satellite orbit ( v), changing a sensor-pointing direction, and the manipulation of a numerical expression. Conditions represent the circumstances under which Actions are performed and can be couched in If-Then-Else logic, like performing v at specific times or adding to the spacecraft power only when it is being illuminated by the Sun. The SOAP script represents the entire set of conditions being considered over a specific time interval. The output of the scripting module is a series of events, which are changes to objects at specific times. As the SOAP simulation clock runs forward, the scheduled events are performed. If the user sets the clock back in time, the events within that interval are automatically undone. This script offers an interface for defining scripts where the user does not have to remember the vocabulary of various keywords. Actions can be captured by employing the same user interface that is used to define the objects themselves. Conditions can be set to invoke Actions by selecting them from pull-down lists. Users define the script by selecting from the pool of defined conditions. Many space systems have to react to arbitrary events that can occur from scheduling or from the environment. For example, an instrument may cease to draw power when the area that it is tasked to observe is not in view. The contingency

  18. 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

    2004-09-01

    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

  19. Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

    Energy Technology Data Exchange (ETDEWEB)

    Zarycz, M. Natalia C., E-mail: mnzarycz@gmail.com; Provasi, Patricio F., E-mail: patricio@unne.edu.ar [Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS (Argentina); Sauer, Stephan P. A., E-mail: sauer@kiku.dk [Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø (Denmark)

    2014-10-21

    We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.

  20. Orthodontic bracket bonding without previous adhesive priming: A meta-regression analysis.

    Science.gov (United States)

    Altmann, Aline Segatto Pires; Degrazia, Felipe Weidenbach; Celeste, Roger Keller; Leitune, Vicente Castelo Branco; Samuel, Susana Maria Werner; Collares, Fabrício Mezzomo

    2016-05-01

    To determine the consensus among studies that adhesive resin application improves the bond strength of orthodontic brackets and the association of methodological variables on the influence of bond strength outcome. In vitro studies were selected to answer whether adhesive resin application increases the immediate shear bond strength of metal orthodontic brackets bonded with a photo-cured orthodontic adhesive. Studies included were those comparing a group having adhesive resin to a group without adhesive resin with the primary outcome measurement shear bond strength in MPa. A systematic electronic search was performed in PubMed and Scopus databases. Nine studies were included in the analysis. Based on the pooled data and due to a high heterogeneity among studies (I(2)  =  93.3), a meta-regression analysis was conducted. The analysis demonstrated that five experimental conditions explained 86.1% of heterogeneity and four of them had significantly affected in vitro shear bond testing. The shear bond strength of metal brackets was not significantly affected when bonded with adhesive resin, when compared to those without adhesive resin. The adhesive resin application can be set aside during metal bracket bonding to enamel regardless of the type of orthodontic adhesive used.

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

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2013-09-01

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

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

    Science.gov (United States)

    Çırak, Çağrı; Sert, Yusuf; Ucun, Fatih

    2014-06-01

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

  3. An advanced analysis method of initial orbit determination with too short arc data

    Science.gov (United States)

    Li, Binzhe; Fang, Li

    2018-02-01

    This paper studies the initial orbit determination (IOD) based on space-based angle measurement. Commonly, these space-based observations have short durations. As a result, classical initial orbit determination algorithms give poor results, such as Laplace methods and Gauss methods. In this paper, an advanced analysis method of initial orbit determination is developed for space-based observations. The admissible region and triangulation are introduced in the method. Genetic algorithm is also used for adding some constraints of parameters. Simulation results show that the algorithm can successfully complete the initial orbit determination.

  4. Analysis of Orbital Lifetime Prediction Parameters in Preparation for Post-Mission Disposal

    Directory of Open Access Journals (Sweden)

    Ha–Yeon Choi

    2015-12-01

    Full Text Available Atmospheric drag force is an important source of perturbation of Low Earth Orbit (LEO orbit satellites, and solar activity is a major factor for changes in atmospheric density. In particular, the orbital lifetime of a satellite varies with changes in solar activity, so care must be taken in predicting the remaining orbital lifetime during preparation for post-mission disposal. In this paper, the System Tool Kit (STK® Long-term Orbit Propagator is used to analyze the changes in orbital lifetime predictions with respect to solar activity. In addition, the STK® Lifetime tool is used to analyze the change in orbital lifetime with respect to solar flux data generation, which is needed for the orbital lifetime calculation, and its control on the drag coefficient control. Analysis showed that the application of the most recent solar flux file within the Lifetime tool gives a predicted trend that is closest to the actual orbit. We also examine the effect of the drag coefficient, by performing a comparative analysis between varying and constant coefficients in terms of solar activity intensities.

  5. Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme

    Energy Technology Data Exchange (ETDEWEB)

    Kanematsu, Yusuke; Tachikawa, Masanori [Quantum Chemistry Division, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan)

    2014-11-14

    Multicomponent quantum mechanical (MC-QM) calculation has been extended with ONIOM (our own N-layered integrated molecular orbital + molecular mechanics) scheme [ONIOM(MC-QM:MM)] to take account of both the nuclear quantum effect and the surrounding environment effect. The authors have demonstrated the first implementation and application of ONIOM(MC-QM:MM) method for the analysis of the geometry and the isotope shift in hydrogen-bonding center of photoactive yellow protein. ONIOM(MC-QM:MM) calculation for a model with deprotonated Arg52 reproduced the elongation of O–H bond of Glu46 observed by neutron diffraction crystallography. Among the unique isotope shifts in different conditions, the model with protonated Arg52 with solvent effect reasonably provided the best agreement with the corresponding experimental values from liquid NMR measurement. Our results implied the availability of ONIOM(MC-QM:MM) to distinguish the local environment around hydrogen bonds in a biomolecule.

  6. Analysis of the Accuracy of Beidou Combined Orbit Determination Enhanced by LEO and ISL

    Directory of Open Access Journals (Sweden)

    FENG Laiping

    2017-05-01

    Full Text Available In order to improve the precision of BeiDou orbit determination under the conditions of regional ground monitoring station and make good use of increasingly rich on-board data and upcoming ISL technology, a method of BeiDou precision orbit determination is proposed which combines the use of ground monitoring stations data, low earth orbit satellite(LEOs data and Inter-Satellite Link(ISL data. The effects of assisting data of LEOs and ISL on the precision orbit determination of navigation satellite are discussed. Simulation analysis is carried out mainly from the number of LEOs, orbit slot configuration and ISL. The results show that the orbit precision of BeiDou will greatly improve about 73% with a small number of LEOs, while improvement of clock bias is not remarkable; the uniform orbit slot configuration of the same number of LEOs has a modest effect on the accuracy of combined orbit determination; compared with LEOs, the increase of ISL will significantly improve the accuracy of orbit determination with a higher efficiency.

  7. Lissajous orbit acquisition and interpretation in relation to vibration analysis

    International Nuclear Information System (INIS)

    Ahmed, S.; Mahmood, A.; Bibi, A.; Shehzad, K.; Zahoor, Y.

    2001-01-01

    In resent years, it has become common practice to install dual non-contacting eddy current probes on critical high-speed turbo-machinery to avoid false shutdowns in the events that one of the probes should fail. The pickups are mounted radially in each bearing with the axis of the pickups separated by 90 deg. Some are mounted in the horizontal or vertical directions; others are mounted on an axis 45 deg. from the horizontal '10:30' and '1:30' clock positions. These same non contacting pickups can be hooked into an oscilloscope to provide Lissajous orbit patterns of the shaft's motion in the bearing. This text will deal with proper setup of the transducers and instrumentation required to produce Lissajous orbits. Some examples Lissajous are given and their the diagnosis of common machine problems is provided. The interpretation of JS plots will be the highlight of this text. (author)

  8. Analysis of the SPS Long Term Orbit Drifts

    Energy Technology Data Exchange (ETDEWEB)

    Velotti, Francesco [CERN; Bracco, Chiara [CERN; Cornelis, Karel [CERN; Drøsdal, Lene [CERN; Fraser, Matthew [CERN; Gianfelice-Wendt, Eliana [Fermilab; Goddard, Brennan [CERN; Kain, Verena [CERN; Meddahi, Malika [CERN

    2016-06-01

    The Super Proton Synchrotron (SPS) is the last accelerator in the Large Hadron Collider (LHC) injector chain, and has to deliver the two high-intensity 450 GeV proton beams to the LHC. The transport from SPS to LHC is done through the two Transfer Lines (TL), TI2 and TI8, for Beam 1 (B1) and Beam 2 (B2) respectively. During the first LHC operation period Run 1, a long term drift of the SPS orbit was observed, causing changes in the LHC injection due to the resulting changes in the TL trajectories. This translated into longer LHC turnaround because of the necessity to periodically correct the TL trajectories in order to preserve the beam quality at injection into the LHC. Different sources for the SPS orbit drifts have been investigated: each of them can account only partially for the total orbit drift observed. In this paper, the possible sources of such drift are described, together with the simulated and measured effect they cause. Possible solutions and countermeasures are also discussed.

  9. Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) O4 reaction using the electron pair localization function.

    Science.gov (United States)

    Scemama, Anthony; Caffarel, Michel; Ramírez-Solís, Alejandro

    2009-08-06

    We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, P.; Caffarel, M. J. Chem. Phys. 2004, 121, 1725]. To do that, the 3D topology of the EPLF calculated with quantum Monte Carlo (at both variational and fixed-node-diffusion Monte Carlo levels) using Hartree-Fock, multiconfigurational CASSCF, and explicitly correlated trial wave functions is analyzed. At the O4 equilibrium geometry the EPLF analysis reveals four equivalent covalent bonds and two lone pairs on each oxygen atom. Along the reaction path toward dissociation it is found that the two oxygen-oxygen bonds are not broken simultaneously but sequentially, and then the lone pairs are rearranged. In a more general perspective, the usefulness of the EPLF as a unique tool to analyze the topology of electron pairing in nontrivial chemical bonding situations as well as to visualize the major steps involved in chemical reactivity is emphasized. In contrast with most standard schemes to reveal electron localization (atoms in molecules, electron localization function, natural bond orbital, etc.), the newly introduced EPLF function gives a direct access to electron pairings in molecules.

  10. In search of low cost biological analysis: Wax or acrylic glue bonded paper microfluidic devices

    KAUST Repository

    Kodzius, Rimantas

    2011-11-04

    In this body of work we have been developing and characterizing paper based microfluidic fabrication technologies to produce low cost biological analysis. Specifically we investigated the performance of paper microfluidics that had been bonded using wax o

  11. In search of low cost biological analysis: Wax or acrylic glue bonded paper microfluidic devices

    KAUST Repository

    Kodzius, Rimantas

    2011-01-01

    In this body of work we have been developing and characterizing paper based microfluidic fabrication technologies to produce low cost biological analysis. Specifically we investigated the performance of paper microfluidics that had been bonded using wax o

  12. Density functional theory, comparative vibrational spectroscopic studies, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis of Linezolid

    Science.gov (United States)

    Rajalakshmi, K.; Gunasekaran, S.; Kumaresan, S.

    2015-06-01

    The Fourier transform infrared spectra and Fourier transform Raman spectra of Linezolid have been recorded in the regions 4,000-400 and 4,000-100 cm-1, respectively. Utilizing the observed Fourier transform infrared spectra and Fourier transform Raman spectra data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory with 6-31G(d,p), 6-311G(d,p) and M06-2X/6-31G(d,p) levels. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of Linezolid is reported. Mulliken's net charges have also been calculated. Ultraviolet-visible spectrum of the title molecule has also been calculated using time-dependent density functional method. Besides, molecular electrostatic potential, highest occupied molecular orbital and lowest unoccupied molecular orbital analysis and several thermodynamic properties have been performed by the density functional theoretical method.

  13. Suspended Cell Culture ANalysis (SCAN) Tool to Enhance ISS On-Orbit Capabilities, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Aurora Flight Sciences and partner, Draper Laboratory, propose to develop an on-orbit immuno-based label-free Suspension Cell Culture ANalysis tool, SCAN tool, which...

  14. Application of the Covalent Bond Classification Method for the Teaching of Inorganic Chemistry

    Science.gov (United States)

    Green, Malcolm L. H.; Parkin, Gerard

    2014-01-01

    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…

  15. Unstable Periodic Orbit Analysis of Histograms of Chaotic Time Series

    International Nuclear Information System (INIS)

    Zoldi, S.M.

    1998-01-01

    Using the Lorenz equations, we have investigated whether unstable periodic orbits (UPOs) associated with a strange attractor may predict the occurrence of the robust sharp peaks in histograms of some experimental chaotic time series. Histograms with sharp peaks occur for the Lorenz parameter value r=60.0 but not for r=28.0 , and the sharp peaks for r=60.0 do not correspond to a histogram derived from any single UPO. However, we show that histograms derived from the time series of a non-Axiom-A chaotic system can be accurately predicted by an escape-time weighting of UPO histograms. copyright 1998 The American Physical Society

  16. System Response Analysis and Model Order Reduction, Using Conventional Method, Bond Graph Technique and Genetic Programming

    Directory of Open Access Journals (Sweden)

    Lubna Moin

    2009-04-01

    Full Text Available This research paper basically explores and compares the different modeling and analysis techniques and than it also explores the model order reduction approach and significance. The traditional modeling and simulation techniques for dynamic systems are generally adequate for single-domain systems only, but the Bond Graph technique provides new strategies for reliable solutions of multi-domain system. They are also used for analyzing linear and non linear dynamic production system, artificial intelligence, image processing, robotics and industrial automation. This paper describes a unique technique of generating the Genetic design from the tree structured transfer function obtained from Bond Graph. This research work combines bond graphs for model representation with Genetic programming for exploring different ideas on design space tree structured transfer function result from replacing typical bond graph element with their impedance equivalent specifying impedance lows for Bond Graph multiport. This tree structured form thus obtained from Bond Graph is applied for generating the Genetic Tree. Application studies will identify key issues and importance for advancing this approach towards becoming on effective and efficient design tool for synthesizing design for Electrical system. In the first phase, the system is modeled using Bond Graph technique. Its system response and transfer function with conventional and Bond Graph method is analyzed and then a approach towards model order reduction is observed. The suggested algorithm and other known modern model order reduction techniques are applied to a 11th order high pass filter [1], with different approach. The model order reduction technique developed in this paper has least reduction errors and secondly the final model retains structural information. The system response and the stability analysis of the system transfer function taken by conventional and by Bond Graph method is compared and

  17. Shear bond strength and fracture analysis of human vs. bovine teeth.

    Directory of Open Access Journals (Sweden)

    Stefan Rüttermann

    Full Text Available PURPOSE: To evaluate if bovine enamel and dentin are appropriate substitutes for the respective human hard tooth tissues to test shear bond strength (SBS and fracture analysis. MATERIALS AND METHODS: 80 sound and caries-free human erupted third molars and 80 freshly extracted bovine permanent central incisors (10 specimens for each group were used to investigate enamel and dentine adhesion of one 2-step self-etch (SE and one 3-step etch and rinse (E&R product. To test SBS the buccal or labial areas were ground plane to obtain appropriate enamel or dentine areas. SE and E&R were applied and SBS was measured prior to and after 500 thermocycles between +5 and +55°C. Fracture analysis was performed for all debonded areas. RESULTS: ANOVA revealed significant differences of enamel and dentin SBS prior to and after thermocycling for both of the adhesives. SBS- of E&R-bonded human enamel increased after thermocycling but SE-bonded did not. Bovine enamel SE-bonded showed higher SBS after TC but E&R-bonded had lower SBS. No differences were found for human dentin SE- or E&R-bonded prior to or after thermocycling but bovine dentin SE-bonded increased whereas bovine dentine E&R-bonded decreased. Considering the totalized and adhesive failures, fracture analysis did not show significances between the adhesives or the respective tooth tissues prior to or after thermocycling. CONCLUSION: Although SBS was different on human and bovine teeth, no differences were found for fracture analysis. This indicates that solely conducted SBS on bovine substrate are not sufficient to judge the perfomance of adhesives, thus bovine teeth are questionnable as a substrate for shear bond testing.

  18. Numerical and experimental analysis of thermosonic bond strength considering interfacial contact phenomena

    International Nuclear Information System (INIS)

    He Jun; Guo Yongjin; Lin Zhongqin

    2008-01-01

    The theoretical equation of thermosonic bond strength involving interfacial deformation and microcontact phenomena is presented in this study. The constitutive equation of gold considering the ultrasonic softening mechanism was developed based on the thermosonic bonding experiments and coded into the FE software. The numerical model of bonding was established to estimate the surface exposure and the effective normal pressure. The real contact area was calculated by a microcontact model. Accordingly, the nominal bond strength can be obtained and verified by the experimental data. It is found that a better conjunction exists at the edge of the contact area because large surface exposure is produced there, which is also proved by the SEM image of a sheared ball bond. Increasing the bonding force or the ultrasonic power will increase the interfacial plastic deformation, the nominal and real contact areas, but decreases the effective normal pressure. The contact ratio increases to a maximum with the increase in the bonding force, and then decreases while it continues to decrease with the increase in the ultrasonic power. In addition, both the stress analysis and experimental result show that cratering and damage to the pad structure are easily produced below the edge region of the contact area under an excessive bonding force or ultrasonic power

  19. Particle orbit analysis for LHD helical axis configurations

    International Nuclear Information System (INIS)

    Guasp, J.; Yamazaki, K.; Motojima, O.

    1993-04-01

    Fast ion orbits for helical magnetic axis configurations in LHD (Large Helical Device) are analyzed and compared with the standard circular axis case. Boundaries between passing and helically trapped particle regions show clear differences: in the non-planar axis case the helically trapped region spreads, near the magnetic axis, over a much wider band across the 90deg pitch angle value and shows a very marked asymmetry. The locally trapped particle region is also wider than in the standard case. The differences in the loss cone boundaries of the two cases are rather small, however, the effects of re-entering criteria are very important in both cases. On the contrary, effects of finite coil size are not significant. (author)

  20. An analysis of the low-earth-orbit communications environment

    Science.gov (United States)

    Diersing, Robert Joseph

    Advances in microprocessor technology and availability of launch opportunities have caused interest in low-earth-orbit satellite based communications systems to increase dramatically during the past several years. In this research the capabilities of two low-cost, store-and-forward LEO communications satellites operating in the public domain are examined--PACSAT-1 (operated by the Radio Amateur Satellite Corporation) and UoSAT-3 (operated by the University of Surrey, England, Electrical Engineering Department). The file broadcasting and file transfer facilities are examined in detail and a simulation model of the downlink traffic pattern is developed. The simulator will aid the assessment of changes in design and implementation for other systems. The development of the downlink traffic simulator is based on three major parts. First, is a characterization of the low-earth-orbit operating environment along with preliminary measurements of the PACSAT-1 and UoSAT-3 systems including: satellite visibility constraints on communications, monitoring equipment configuration, link margin computations, determination of block and bit error rates, and establishing typical data capture rates for ground stations using computer-pointed directional antennas and fixed omni-directional antennas. Second, arrival rates for successful and unsuccessful file server connections are established along with transaction service times. Downlink traffic has been further characterized by measuring: frame and byte counts for all data-link layer traffic; 30-second interval average response time for all traffic and for file server traffic only; file server response time on a per-connection basis; and retry rates for information and supervisory frames. Finally, the model is verified by comparison with measurements of actual traffic not previously used in the model building process. The simulator is then used to predict operation of the PACSAT-1 satellite with modifications to the original design.

  1. Buckling analysis of SMA bonded sandwich structure – using FEM

    Science.gov (United States)

    Katariya, Pankaj V.; Das, Arijit; Panda, Subrata K.

    2018-03-01

    Thermal buckling strength of smart sandwich composite structure (bonded with shape memory alloy; SMA) examined numerically via a higher-order finite element model in association with marching technique. The excess geometrical distortion of the structure under the elevated environment modeled through Green’s strain function whereas the material nonlinearity counted with the help of marching method. The system responses are computed numerically by solving the generalized eigenvalue equations via a customized MATLAB code. The comprehensive behaviour of the current finite element solutions (minimum buckling load parameter) is established by solving the adequate number of numerical examples including the given input parameter. The current numerical model is extended further to check the influence of various structural parameter of the sandwich panel on the buckling temperature including the SMA effect and reported in details.

  2. A quality quantitative method of silicon direct bonding based on wavelet image analysis

    Science.gov (United States)

    Tan, Xiao; Tao, Zhi; Li, Haiwang; Xu, Tiantong; Yu, Mingxing

    2018-04-01

    The rapid development of MEMS (micro-electro-mechanical systems) has received significant attention from researchers in various fields and subjects. In particular, the MEMS fabrication process is elaborate and, as such, has been the focus of extensive research inquiries. However, in MEMS fabrication, component bonding is difficult to achieve and requires a complex approach. Thus, improvements in bonding quality are relatively important objectives. A higher quality bond can only be achieved with improved measurement and testing capabilities. In particular, the traditional testing methods mainly include infrared testing, tensile testing, and strength testing, despite the fact that using these methods to measure bond quality often results in low efficiency or destructive analysis. Therefore, this paper focuses on the development of a precise, nondestructive visual testing method based on wavelet image analysis that is shown to be highly effective in practice. The process of wavelet image analysis includes wavelet image denoising, wavelet image enhancement, and contrast enhancement, and as an end result, can display an image with low background noise. In addition, because the wavelet analysis software was developed with MATLAB, it can reveal the bonding boundaries and bonding rates to precisely indicate the bond quality at all locations on the wafer. This work also presents a set of orthogonal experiments that consist of three prebonding factors, the prebonding temperature, the positive pressure value and the prebonding time, which are used to analyze the prebonding quality. This method was used to quantify the quality of silicon-to-silicon wafer bonding, yielding standard treatment quantities that could be practical for large-scale use.

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

    Science.gov (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

    2007-09-19

    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.

  4. Electrostatic Potential Maps and Natural Bond Orbital Analysis: Visualization and Conceptualization of Reactivity in Sanger's Reagent

    Science.gov (United States)

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

    2015-01-01

    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…

  5. A Preliminary Formation Flying Orbit Dynamics Analysis for Leonardo-BRDF

    Science.gov (United States)

    Hughes, Steven P.; Mailhe, Laurie M.

    2001-01-01

    Leonardo-BRDF is a NASA mission concept proposed to allow the investigation of radiative transfer and its effect on the Earth's climate and atmospheric phenomenon. Enabled by the recent developments in small-satellite and formation flying technology, the mission is envisioned to be composed of an array of spacecraft in carefully designed orbits. The different perspectives provided by a distributed array of spacecraft offer a unique advantage to study the Earth's albedo. This paper presents the orbit dynamics analysis performed in the context of the Leonardo-BRDF science requirements. First, the albedo integral is investigated and the effect of viewing geometry on science return is studied. The method used in this paper, based on Gauss quadrature, provides the optimal formation geometry to ensure that the value of the integral is accurately approximated. An orbit design approach is presented to achieve specific relative orbit geometries while simultaneously satisfying orbit dynamics constraints to reduce formation-keeping fuel expenditure. The relative geometry afforded by the design is discussed in terms of mission requirements. An optimal two-burn initialization scheme is presented with the required delta-V to distribute all spacecraft from a common parking orbit into their appropriate orbits in the formation. Finally, formation-keeping strategies are developed and the associated delta-V's are calculated to maintain the formation in the presence of perturbations.

  6. Spatial analysis of galactic cosmic ray particles in low earth orbit/near equator orbit using SPENVIS

    International Nuclear Information System (INIS)

    Suparta, W; Zulkeple, S K

    2014-01-01

    The space environment has grown intensively harmful to spacecraft and astronauts. Galactic cosmic rays (GCRs) are one of the radiation sources that composed of high energetic particles originated from space and capable of damaging electronic systems through single event upset (SEU) process. In this paper, we analyzed GCR fluxes at different altitudes by using Space Environment Information System (SPENVIS) software and the results are compared to determine their intensities with respect to distance in the Earth's orbit. The altitudes are set at low earth orbit (400 km and 685 km), medium earth orbit (19,100 km and 20,200 km) and high earth orbit (35,793 km and 1,000,000 km). Then, within Low Earth Orbit (LEO) near the equator (NEqO), we used altitude of 685 km to compare GCRs with the intensities of solar particles and trapped particles in the radiation belt to determine the significance of GCRs in the orbit itself.

  7. Performance assessment of semiempirical molecular orbital methods in describing halogen bonding: quantum mechanical and quantum mechanical/molecular mechanical-molecular dynamics study.

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

    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.

  8. Dynamical analysis of an orbiting three-rigid-body system

    Energy Technology Data Exchange (ETDEWEB)

    Pagnozzi, Daniele, E-mail: daniele.pagnozzi@strath.ac.uk, E-mail: james.biggs@strath.ac.uk; Biggs, James D., E-mail: daniele.pagnozzi@strath.ac.uk, E-mail: james.biggs@strath.ac.uk [Department of Mechanical and Aerospace Engineering, University of Strathclyde, Glasgow, Scotland (United Kingdom)

    2014-12-10

    The development of multi-joint-spacecraft mission concepts calls for a deeper understanding of their nonlinear dynamics to inform and enhance system design. This paper presents a study of a three-finite-shape rigid-body system under the action of an ideal central gravitational field. The aim of this paper is to gain an insight into the natural dynamics of this system. The Hamiltonian dynamics is derived and used to identify relative attitude equilibria of the system with respect to the orbital reference frame. Then a numerical investigation of the behaviour far from the equilibria is provided using tools from modern dynamical systems theory such as energy methods, phase portraits and Poincarè maps. Results reveal a complex structure of the dynamics as well as the existence of connections between some of the equilibria. Stable equilibrium configurations appear to be surrounded by very narrow regions of regular and quasi-regular motions. Trajectories evolve on chaotic motions in the rest of the domain.

  9. Differentiation of orbital lymphoma and idiopathic orbital inflammatory pseudotumor: combined diagnostic value of conventional MRI and histogram analysis of ADC maps.

    Science.gov (United States)

    Ren, Jiliang; Yuan, Ying; Wu, Yingwei; Tao, Xiaofeng

    2018-05-02

    The overlap of morphological feature and mean ADC value restricted clinical application of MRI in the differential diagnosis of orbital lymphoma and idiopathic orbital inflammatory pseudotumor (IOIP). In this paper, we aimed to retrospectively evaluate the combined diagnostic value of conventional magnetic resonance imaging (MRI) and whole-tumor histogram analysis of apparent diffusion coefficient (ADC) maps in the differentiation of the two lesions. In total, 18 patients with orbital lymphoma and 22 patients with IOIP were included, who underwent both conventional MRI and diffusion weighted imaging before treatment. Conventional MRI features and histogram parameters derived from ADC maps, including mean ADC (ADC mean ), median ADC (ADC median ), skewness, kurtosis, 10th, 25th, 75th and 90th percentiles of ADC (ADC 10 , ADC 25 , ADC 75 , ADC 90 ) were evaluated and compared between orbital lymphoma and IOIP. Multivariate logistic regression analysis was used to identify the most valuable variables for discriminating. Differential model was built upon the selected variables and receiver operating characteristic (ROC) analysis was also performed to determine the differential ability of the model. Multivariate logistic regression showed ADC 10 (P = 0.023) and involvement of orbit preseptal space (P = 0.029) were the most promising indexes in the discrimination of orbital lymphoma and IOIP. The logistic model defined by ADC 10 and involvement of orbit preseptal space was built, which achieved an AUC of 0.939, with sensitivity of 77.30% and specificity of 94.40%. Conventional MRI feature of involvement of orbit preseptal space and ADC histogram parameter of ADC 10 are valuable in differential diagnosis of orbital lymphoma and IOIP.

  10. Ground Contact Analysis for Korea’s Fictitious Lunar Orbiter Mission

    Directory of Open Access Journals (Sweden)

    Young-Joo Song

    2013-12-01

    Full Text Available In this research, the ground contact opportunity for the fictitious low lunar orbiter is analyzed to prepare for a future Korean lunar orbiter mission. The ground contact opportunity is basically derived from geometrical relations between the typical ground stations at the Earth, the relative positions of the Earth and Moon, and finally, the lunar orbiter itself. Both the cut-off angle and the orbiter’s Line of Sight (LOS conditions (weather orbiter is located at near or far side of the Moon seen from the Earth are considered to determine the ground contact opportunities. Four KOMPSAT Ground Stations (KGSs are assumed to be Korea’s future Near Earth Networks (NENs to support lunar missions, and world-wide separated Deep Space Networks (DSNs are also included during the contact availability analysis. As a result, it is concluded that about 138 times of contact will be made between the orbiter and the Daejeon station during 27.3 days of prediction time span. If these contact times are converted into contact duration, the duration is found to be about 8.55 days, about 31.31% of 27.3 days. It is discovered that selected four KGSs cannot provide continuous tracking of the lunar orbiter, meaning that international collaboration is necessary to track Korea’s future lunar orbiter effectively. Possible combinations of world-wide separated DSNs are also suggested to compensate for the lack of contact availability with only four KGSs, as with primary and backup station concepts. The provided algorithm can be easily modified to support any type of orbit around the Moon, and therefore, the presented results could aid further progress in the design field of Korea’s lunar orbiter missions.

  11. AGS - The ISR computer program for synchrotron design, orbit analysis and insertion matching

    International Nuclear Information System (INIS)

    Keil, E.; Marti, Y.; Montague, B.W.; Sudboe, A.

    1975-01-01

    This is a detailed guide to the use of the current version of a FORTRAN program for carrying out computations required in the design or modification of alternating-gradient synchrotrons and storage rings. The program, which runs on the CDC 7600 computer at CERN, computes linear transformation functions, and modifications of parameters to achieve specified properties; it tracks sets of particle trajectories, finds closed orbits when elements of the structure are displaced, computes the equilibrium orbit, designs closed-orbit bumps, tracks betatron functions through the structure, and matches insertions in the structure to specified betatron and dispersion functions. The report supersedes CERN 69-5 (AGS - The ISR computer system for synchrotron design and orbit analysis, by E. Keil and P. Strolin). (Author)

  12. Orbit Determination Using SLR Data for STSAT-2C:Short-arc Analysis

    Directory of Open Access Journals (Sweden)

    Young-Rok Kim

    2015-09-01

    Full Text Available In this study, we present the results of orbit determination (OD using satellite laser ranging (SLR data for the Science and Technology Satellite (STSAT-2C by a short-arc analysis. For SLR data processing, the NASA/GSFC GEODYN II software with one year (2013/04 – 2014/04 of normal point observations is used. As there is only an extremely small quantity of SLR observations of STSAT-2C and they are sparsely distribution, the selection of the arc length and the estimation intervals for the atmospheric drag coefficients and the empirical acceleration parameters was made on an arc-to-arc basis. For orbit quality assessment, the post-fit residuals of each short-arc and orbit overlaps of arcs are investigated. The OD results show that the weighted root mean square post-fit residuals of short-arcs are less than 1 cm, and the average 1-day orbit overlaps are superior to 50/600/900 m for the radial/cross-track/along-track components. These results demonstrate that OD for STSAT-2C was successfully achieved with cm-level range precision. However its orbit quality did not reach the same level due to the availability of few and sparse measurement conditions. From a mission analysis viewpoint, obtaining the results of OD for STSAT-2C is significant for generating enhanced orbit predictions for more frequent tracking.

  13. State of the science of maternal-infant bonding: a principle-based concept analysis.

    Science.gov (United States)

    Bicking Kinsey, Cara; Hupcey, Judith E

    2013-12-01

    to provide a principle-based analysis of the concept of maternal-infant bonding. principle-based method of concept analysis for which the data set included 44 articles published in the last decade from Pubmed, CINAHL, and PyschINFO/PsychARTICLES. literature inclusion criteria were English language, articles published in the last decade, peer-reviewed journal articles and commentary on published work, and human populations. after a brief review of the history of maternal-infant bonding, a principle-based concept analysis was completed to examine the state of the science with regard to this concept. The concept was critically examined according to the clarity of definition (epistemological principle), applicability of the concept (pragmatic principle), consistency in use and meaning (linguistic principle), and differentiation of the concept from related concepts (logical principle). Analysis of the concept revealed: (1) Maternal-infant bonding describes maternal feelings and emotions towards her infant. Evidence that the concept encompasses behavioural or biological components was limited. (2) The concept is clearly operationalised in the affective domain. (3) Maternal-infant bonding is linguistically confused with attachment, although the boundaries between the concepts are clearly delineated. despite widespread use of the concept, maternal-infant bonding is at times superficially developed and subject to confusion with related concepts. Concept clarification is warranted. A theoretical definition of the concept of maternal-infant bonding was developed to aid in the clarification, but more research is necessary to further clarify and advance the concept. nurse midwives and other practitioners should use the theoretical definition of maternal-infant bonding as a preliminary guide to identification and understanding of the concept in clinical practice. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. AN IMPROVED DISTANCE AND MASS ESTIMATE FOR SGR A* FROM A MULTISTAR ORBIT ANALYSIS

    Energy Technology Data Exchange (ETDEWEB)

    Boehle, A.; Ghez, A. M.; Meyer, L.; Yelda, S.; Albers, S.; Martinez, G. D.; Becklin, E. E.; Do, T.; Morris, M. R.; Sitarski, B.; Witzel, G. [UCLA, Department of Physics and Astronomy, Los Angeles, CA 90095 (United States); Schödel, R. [Instituto de Astrofísica de Andalucía (CSIC), Glorieta de la Astronomía S/N, E-18008 Granada (Spain); Lu, J. R. [Institute for Astronomy, University of Hawaii, Honolulu, HI 96822 (United States); Matthews, K., E-mail: aboehle@astro.ucla.edu [Division of Physics, Mathematics, and Astronomy, California Institute of Technology, MC 301-17, Pasadena, CA 91125 (United States)

    2016-10-10

    We present new, more precise measurements of the mass and distance of our Galaxy’s central supermassive black hole, Sgr A*. These results stem from a new analysis that more than doubles the time baseline for astrometry of faint stars orbiting Sgr A*, combining 2 decades of speckle imaging and adaptive optics data. Specifically, we improve our analysis of the speckle images by using information about a star’s orbit from the deep adaptive optics data (2005–2013) to inform the search for the star in the speckle years (1995–2005). When this new analysis technique is combined with the first complete re-reduction of Keck Galactic Center speckle images using speckle holography, we are able to track the short-period star S0-38 ( K -band magnitude = 17, orbital period = 19 yr) through the speckle years. We use the kinematic measurements from speckle holography and adaptive optics to estimate the orbits of S0-38 and S0-2 and thereby improve our constraints of the mass ( M {sub bh}) and distance ( R {sub o} ) of Sgr A*: M {sub bh} = (4.02 ± 0.16 ± 0.04) × 10{sup 6} M {sub ⊙} and 7.86 ± 0.14 ± 0.04 kpc. The uncertainties in M {sub bh} and R {sub o} as determined by the combined orbital fit of S0-2 and S0-38 are improved by a factor of 2 and 2.5, respectively, compared to an orbital fit of S0-2 alone and a factor of ∼2.5 compared to previous results from stellar orbits. This analysis also limits the extended dark mass within 0.01 pc to less than 0.13 × 10{sup 6} M {sub ⊙} at 99.7% confidence, a factor of 3 lower compared to prior work.

  15. Announcement effects of convertible bond loans versus warrant-bond loans : An empirical analysis for the Dutch market

    NARCIS (Netherlands)

    de Roon, F.A.; Veld, C.H.

    1995-01-01

    This study investigates the announcement effects of offerings of convertible bond loans and warrant-bond loans using data for the Dutch market. Using standard event study methodology it is found that on average stock prices show a positive but insignificant abnormal return for the announcement of a

  16. New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.

    Czech Academy of Sciences Publication Activity Database

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

    2016-01-01

    Roč. 114, 7-8 (2016), s. 1270-1284 ISSN 0026-8976 Institutional support: RVO:67985858 Keywords : peculiarity of C2 bonding * domain-averaged Fermi holes (DAFH) * cioslowski bond orders Subject RIV: CC - Organic Chemistry Impact factor: 1.870, year: 2016

  17. Modal Analysis of In-Wheel Motor-Driven Electric Vehicle Based on Bond Graph Theory

    Directory of Open Access Journals (Sweden)

    Di Tan

    2017-01-01

    Full Text Available A half-car vibration model of an electric vehicle driven by rear in-wheel motors was developed using bond graph theory and the modular modeling method. Based on the bond graph model, modal analysis was carried out to study the vibration characteristics of the electric vehicle. To verify the effectiveness of the established model, the results were compared to ones computed on the ground of modal analysis and Newton equations. The comparison shows that the vibration model of the electric vehicle based on bond graph theory not only is able to better compute the natural frequency but also can easily determine the deformation mode, momentum mode, and other isomorphism modes and describe the dynamic characteristics of an electric vehicle driven by in-wheel motors more comprehensively than other modal analysis methods.

  18. Shape Optimization of Bone-Bonding Subperiosteal Devices with Finite Element Analysis

    Directory of Open Access Journals (Sweden)

    Takeshi Ogasawara

    2017-01-01

    Full Text Available Subperiosteal bone-bonding devices have been proposed for less invasive treatments in orthodontics. The device is osseointegrated onto a bone surface without fixation screws and is expected to rapidly attain a bone-bonding strength that successfully meets clinical performance. Hence, the device’s optimum shape for rapid and strong bone bonding was examined in this study by finite element analyses. First, a stress analysis was performed for a circular rod device with an orthodontic force parallel to the bone surface, and the estimate of the bone-bonding strength based on the bone fracture criterion was verified with the results of an animal experiment. In total, four cross-sectional rod geometries were investigated: circular (Cr, elliptical (El, semicircular (Sc, and rectangular (Rc. By changing the height of the newly formed bone to mimic the progression of new bone formation, the estimation of the bone-bonding strength was repeated for each geometry. The rod with the Rc cross section exhibited the best performance, followed by those with the Sc, El, and Cr cross sections, from the aspects of the rapid acquisition of strength and the strength itself. Thus, the rectangular cross section is the best for rod-like subperiosteal devices for rapid bone bonding.

  19. An automated data management/analysis system for space shuttle orbiter tiles. [stress analysis

    Science.gov (United States)

    Giles, G. L.; Ballas, M.

    1982-01-01

    An engineering data management system was combined with a nonlinear stress analysis program to provide a capability for analyzing a large number of tiles on the space shuttle orbiter. Tile geometry data and all data necessary of define the tile loads environment accessed automatically as needed for the analysis of a particular tile or a set of tiles. User documentation provided includes: (1) description of computer programs and data files contained in the system; (2) definitions of all engineering data stored in the data base; (3) characteristics of the tile anaytical model; (4) instructions for preparation of user input; and (5) a sample problem to illustrate use of the system. Description of data, computer programs, and analytical models of the tile are sufficiently detailed to guide extension of the system to include additional zones of tiles and/or additional types of analyses

  20. A Ballistic Limit Analysis Program for Shielding Against Micrometeoroids and Orbital Debris

    Science.gov (United States)

    Ryan, Shannon; Christiansen, Erie

    2010-01-01

    A software program has been developed that enables the user to quickly and simply perform ballistic limit calculations for common spacecraft structures that are subject to hypervelocity impact of micrometeoroid and orbital debris (MMOD) projectiles. This analysis program consists of two core modules: design, and; performance. The design module enables a user to calculate preliminary dimensions of a shield configuration (e.g., thicknesses/areal densities, spacing, etc.) for a ?design? particle (diameter, density, impact velocity, incidence). The performance module enables a more detailed shielding analysis, providing the performance of a user-defined shielding configuration over the range of relevant in-orbit impact conditions.

  1. Parental Bonding

    Directory of Open Access Journals (Sweden)

    T. Paul de Cock

    2014-08-01

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

  2. Thermal and orbital analysis of Earth monitoring Sun-synchronous space experiments

    Science.gov (United States)

    Killough, Brian D.

    1990-01-01

    The fundamentals of an Earth monitoring Sun-synchronous orbit are presented. A Sun-synchronous Orbit Analysis Program (SOAP) was developed to calculate orbital parameters for an entire year. The output from this program provides the required input data for the TRASYS thermal radiation computer code, which in turn computes the infrared, solar and Earth albedo heat fluxes incident on a space experiment. Direct incident heat fluxes can be used as input to a generalized thermal analyzer program to size radiators and predict instrument operating temperatures. The SOAP computer code and its application to the thermal analysis methodology presented, should prove useful to the thermal engineer during the design phases of Earth monitoring Sun-synchronous space experiments.

  3. Pricing index-based catastrophe bonds: Part 2: Object-oriented design issues and sensitivity analysis

    Science.gov (United States)

    Unger, André J. A.

    2010-02-01

    This work is the second installment in a two-part series, and focuses on object-oriented programming methods to implement an augmented-state variable approach to aggregate the PCS index and introduce the Bermudan-style call feature into the proposed CAT bond model. The PCS index is aggregated quarterly using a discrete Asian running-sum formulation. The resulting aggregate PCS index augmented-state variable is used to specify the payoff (principle) on the CAT bond based on reinsurance layers. The purpose of the Bermudan-style call option is to allow the reinsurer to minimize their interest rate risk exposure on making fixed coupon payments under prevailing interest rates. A sensitivity analysis is performed to determine the impact of uncertainty in the frequency and magnitude of hurricanes on the price of the CAT bond. Results indicate that while the CAT bond is highly sensitive to the natural variability in the frequency of landfalling hurricanes between El Ninõ and non-El Ninõ years, it remains relatively insensitive to uncertainty in the magnitude of damages. In addition, results indicate that the maximum price of the CAT bond is insensitive to whether it is engineered to cover low frequency high magnitude events in a 'high' reinsurance layer relative to high frequency low magnitude events in a 'low' reinsurance layer. Also, while it is possible for the reinsurer to minimize their interest rate risk exposure on the fixed coupon payments, the impact of this risk on the price of the CAT bond appears small relative to the natural variability in the CAT bond price, and consequently catastrophic risk, due to uncertainty in the frequency and magnitude of landfalling hurricanes.

  4. A Conversation (Re)Analysis of Fraternal Bonding in the Locker Room.

    Science.gov (United States)

    Jimerson, Jason B.

    2001-01-01

    Reexamines the 15 talk fragments in "Fraternal Bonding in the Locker Room: A Profeminist Analysis of Talk about Competition and Women" (Curry, 1991), which epitomizes how sociologists utilize talk. The author examines the utterances and finds that 9 fragments reveal some dissent in how listeners react to crass talk, arguing that sport…

  5. The Laser Ranging Experiment of the Lunar Reconnaissance Orbiter: Five Years of Operations and Data Analysis

    Science.gov (United States)

    Mao, Dandan; McGarry, Jan F.; Mazarico, Erwan; Neumann, Gregory A.; Sun, Xiaoli; Torrence, Mark H.; Zagwodzki, Thomas W.; Rowlands, David D.; Hoffman, Evan D.; Horvath, Julie E.; hide

    2016-01-01

    We describe the results of the Laser Ranging (LR) experiment carried out from June 2009 to September 2014 in order to make one-way time-of-flight measurements of laser pulses between Earth-based laser ranging stations and the Lunar Reconnaissance Orbiter (LRO) orbiting the Moon. Over 4,000 hours of successful LR data are obtained from 10 international ground stations. The 20-30 centimeter precision of the full-rate LR data is further improved to 5-10 centimeter after conversion into normal points. The main purpose of LR is to utilize the high accuracy normal point data to improve the quality of the LRO orbits, which are nomi- nally determined by the radiometric S-band tracking data. When independently used in the LRO precision orbit determination process with the high-resolution GRAIL (Gravity Recovery and Interior Laboratory) gravity model, LR data provide good orbit solutions, with an average difference of approximately 50 meters in total position, and approximately 20 centimeters in radial direction, compared to the definitive LRO trajectory. When used in combination with the S-band tracking data, LR data help to improve the orbit accuracy in the radial direction to approximately 15 centimeters. In order to obtain highly accurate LR range measurements for precise orbit determination results, it is critical to closely model the behavior of the clocks both at the ground stations and on the spacecraft. LR provides a unique data set to calibrate the spacecraft clock. The LRO spacecraft clock is characterized by the LR data to a timing knowledge of 0.015 milliseconds over the entire 5 years of LR operation. We here present both the engineering setup of the LR experiments and the detailed analysis results of the LR data.

  6. [The bonding mechanisms of base metals for metal-ceramic crown microstructure analysis of bonding agent and gold bond between porcelain and base metals].

    Science.gov (United States)

    Wang, C C; Hsu, C S

    1996-06-01

    The use of base metal alloys for porcelain fused to a metal crown and bridges has increased recently because of lower price, high hardness, high tensile strength and high elastic modulus. The addition of beryllium to base metal alloys increased fluidity and improved casting fitness. Beryllium also controlled surface oxidation and bonding strength. The bonding agent and gold bonding agent also affected the bonding strength between porcelain and metal alloys. Four commercially available ceramic base alloys were studied (two alloys contained beryllium element, another two did not). The purpose of this investigation was to study the microstructure between porcelain matrix, bonding agent and alloy matrix interfaces. A scanning electron micro-probe analyzer and energy dispersive X-ray spectroscopy (EDXS) were used to study the distribution of elements (Ni, Cr, Mo, Cu, O, Si, Sn, Al) in four base alloys. The following results were obtained: 1. The thickness of the oxidized layer of Rexillium III alloy and Unitbond alloy (contained beryllium) was thinner than Unibond alloy and Wiron 88 alloy (no beryllium). 2. The thickness of the oxidized layer of alloys in air (10 minutes and 30 minutes) was thinner in Unitbond (2.45 microns and 3.80 microns) and thicker in Wiron 88 (4.39 microns and 5.96 microns). 3. The thickness of the oxidized layer occurring for a duration of ten minutes (in vaccum) showed that the Rexillium III alloy was the thinnest (1.93 microns), and Wiron 88 alloy was the thickest (2.30 microns). But in thirty minutes (vacuum), Unitbond alloy was the thinnest (3.37 microns), and Wiron 88 alloy was the thickest (5.51 microns). 4. The intensity of Cr elements was increased obviously near the interface between Unitbond alloy, Wiron 88 alloy (no beryllium) and oxidized layer, but the intensity of Ni and Mo elements was slightly increased. The intensity of Cr element was not increased markedly between Rexillium III alloy, Unitbond alloy (beryllium) and oxidized

  7. Bond strength of universal adhesives: A systematic review and meta-analysis.

    Science.gov (United States)

    Rosa, Wellington Luiz de Oliveira da; Piva, Evandro; Silva, Adriana Fernandes da

    2015-07-01

    A systematic review was conducted to determine whether the etch-and-rinse or self-etching mode is the best protocol for dentin and enamel adhesion by universal adhesives. This report followed the PRISMA Statement. A total of 10 articles were included in the meta-analysis. Two reviewers performed a literature search up to October 2014 in eight databases: PubMed, Web of Science, Scopus, BBO, SciELO, LILACS, IBECS and The Cochrane Library. In vitro studies evaluating the bond strength of universal adhesives to dentin and/or enamel by the etch-and-rinse and self-etch strategies were eligible to be selected. Statistical analyses were conducted using RevMan 5.1 (The Cochrane Collaboration, Copenhagen, Denmark). A global comparison was performed with random-effects models at a significance level of puniversal adhesives (p≥0.05). However, for the ultra-mild All-Bond Universal adhesive, the etch-and-rinse strategy was significantly different than the self-etch mode in terms of dentin micro-tensile bond strength, as well as in the global analysis of enamel micro-tensile and micro-shear bond strength (p≤0.05). The enamel bond strength of universal adhesives is improved with prior phosphoric acid etching. However, this effect was not evident for dentin with the use of mild universal adhesives with the etch-and-rinse strategy. Selective enamel etching prior to the application of a mild universal adhesive is an advisable strategy for optimizing bonding. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. 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‡

    OpenAIRE

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

    2009-01-01

    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...

  9. Failure analysis of satellite subsystems to define suitable de-orbit devices

    Science.gov (United States)

    Palla, Chiara; Peroni, Moreno; Kingston, Jennifer

    2016-11-01

    Space missions in Low Earth Orbit (LEO) are severely affected by the build-up of orbital debris. A key practice, to be compliant with IADC (Inter-Agency Space Debris Coordination Committee) mitigation guidelines, is the removal of space systems that interfere with the LEO region not later than 25 years after the End of Mission. It is important to note that the current guidelines are not generally legally binding, even if different Space Agencies are now looking at the compliance for their missions. If the guidelines will change in law, it will be mandatory to have a postmission disposal strategy for all satellites, including micro and smaller classes. A potential increased number of these satellites is confirmed by different projections, in particular in the commercial sector. Micro and smaller spacecraft are, in general, not provided with propulsion capabilities to achieve a controlled re-entry, so they need different de-orbit disposal methods. When considering the utility of different debris mitigation methods, it is useful to understand which spacecraft subsystems are most likely to fail and how this may affect the operation of a de-orbit system. This also helps the consideration of which components are the most relevant or should be redundant depending on the satellite mass class. This work is based on a sample of LEO and MEO satellites launched between January 2000 and December 2014 with mass lower than 1000 kg. Failure analysis of satellite subsystems is performed by means of the Kaplan-Meier survival analysis; the parametric fits are conducted with Weibull distributions. The study is carried out by using the satellite database SpaceTrak™ which provides anomalies, failures, and trends information for spacecraft subsystems and launch vehicles. The database identifies five states for each satellite subsystem: three degraded states, one fully operational state, and one failed state (complete failure). The results obtained can guide the identification of the

  10. Crystal structure and chemical bonding analysis of BaPtCd{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Gulo, Fakhili [Department of Chemical Education, Sriwijaya University, Inderalaya 30662, South Sumatra (Indonesia); Koehler, Juergen [Max Planck Institut fuer Festkoerperforschung, Heisenbergstrasse 1, 70569 Stuttgart (Germany)

    2015-03-15

    The new ternary intermetallic phase, BaPtCd{sub 2}, was synthesized by solid-state reaction from direct combination of the elements in a stoichiometric mixture. The reaction was done at 850 C for 15 h, followed by an equilibration at 600 C for 4 d. The crystal structure was determined by X-ray diffraction method on a single crystal. BaPtCd{sub 2} is isotypic to MgCuAl{sub 2} and crystallizes in the orthorhombic space group Cmcm [a = 4.467(2), b = 11.143(4), c = 8.240(3) Aa, V = 410.2(3) Aa{sup 3}, and Z = 4]. Barium atoms are linked together forming zigzag chains. Cadmium atoms are bonded to each other forming six-membered rings of platinum centered boat and anti-boat conformations. BaPtCd{sub 2} contains 16 electrons per formula unit and belongs to the electron poorest compounds with MgCuAl{sub 2} type structure. Calculations based on the linear muffin-tin orbitals method in the atomic spheres approximation show that significant bonding states in BaPtCd{sub 2} are unoccupied. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Experiment and simulation analysis of roll-bonded Q235 steel plate

    International Nuclear Information System (INIS)

    Zhao, G.; Huang, Q.; Zhou, C.; Zhang, Z.; Ma, L.; Wang, X.

    2016-01-01

    Heavy-gauge Q235 steel plate was roll bonded, and the process was simulated using MARC software. Ultrasonic testing results revealed the presence of cracks and lamination defects in an 80-mm clad steel sheet, especially at the head and tail of the steel plate. There were non-uniform ferrite + pearlite microstructures and unbound areas at a bond interface. Through scanning electron microscopy analysis, long cracks and additional inclusions in the cracks were observed at the interface. A fracture analysis revealed non-uniform inclusions that pervaded the interface. Moreover, MARC simulations demonstrated that there was little equivalent strain at the centre of the slab during the first rolling pass. The equivalent centre increased to 0.5 by the fourth rolling pass. Prior to the final pass, the equivalent strain was not consistent across the thickness direction, preventing bonding interfaces from forming consistent deformation and decreasing the residual stress. The initial rolling reduction rate should not be very small (e.g. 5%) as it is averse to the coordination of rolling deformation. Such rolling processes are averse to the rolling bond. (Author)

  12. Effect of dentin pretreatment with potassium oxalate: analysis of microtensile bond strengths and morphologic aspects.

    Science.gov (United States)

    De Moraes Porto, Isabel Cristina Celerino; De Andrade, Ana Karina Maciel; Alves, Luiz Carlos; Braz, Rodivan

    2012-02-01

    An effective and stable bond is the most desirable characteristic of contemporary adhesive systems. The aim of this study was to evaluate the effect of potassium oxalate on dentin/resin bond strength. Dentin on the occlusal surface of human premolars was exposed and etched with 35% phosphoric acid, to receive 3% monohydrated potassium oxalate and the following adhesive systems: Scotchbond Multipurpose (SMO; 3M/ESPE) and Prime & Bond NT (PBO; Dentsply), followed by the application of resin composite (Z250; 3M/ESPE). The control groups (SM and PB) did not receive potassium oxalate application. The prepared teeth were kept in distilled water at 37°C for 24 h and 12 months. They were then cut longitudinally into sticks with a bond area of ∼0.8 mm(2) for submission to the microtensile bond strength test. The data were analyzed by two-factor ANOVA, Tamhane's paired comparisons, and the Student t-test (α = 0.05). The hybrid layer formed was observed by scanning electron microscopy (SEM). SEM analysis of the surfaces treated with PB revealed shorter resin tags associated with the application of potassium oxalate, whereas SM showed tags similar to those without potassium oxalate. A significant difference was shown between the two storage times for each of the protocols. There was a significant difference among SMO, SM, and PBO (24 h), as well as among SM, SMO, and PBO, and between PB and PBO (12 months). The application of potassium oxalate before conventional adhesive systems may result in alteration of the bond strength between dentin and resin composite, depending on the material. Copyright © 2011 Wiley Periodicals, Inc.

  13. Numerical analysis and experiment research on fluid orbital performance of vane type propellant management device

    International Nuclear Information System (INIS)

    Hu, Q; Li, Y; Pan, H L; Liu, J T; Zhuang, B T

    2015-01-01

    Vane type propellant management device (PMD) is one of the key components of the vane-type surface tension tank (STT), and its fluid orbital performance directly determines the STT's success or failure. In present paper, numerical analysis and microgravity experiment study on fluid orbital performance of a vane type PMD were carried out. By using two-phase flow model of volume of fluid (VOF), fluid flow characteristics in the tank with the vane type PMD were numerically calculated, and the rules of fluid transfer and distribution were gotten. A abbreviate model test system of the vane type PMD is established and microgravity drop tower tests were performed, then fluid management and transmission rules of the vane type PMD were obtained under microgravity environment. The analysis and tests results show that the vane type PMD has good and initiative fluid orbital management ability and meets the demands of fluid orbital extrusion in the vane type STT. The results offer valuable guidance for the design and optimization of the new generation of vane type PMD, and also provide a new approach for fluid management and control in space environment

  14. Mission-profile-based stress analysis of bond-wires in SiC power modules

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede

    2016-01-01

    This paper proposes a novel mission-profile-based reliability analysis approach for stress on bond wires in Silicon Carbide (SiC) MOSFET power modules using statistics and thermo-mechanical FEM analysis. In the proposed approach, both the operational and environmental thermal stresses are taken...... into account. The approach uses a two-dimension statistical analysis of the operating conditions in a real one-year mission profile sampled at time frames 5 minutes long. For every statistical bin corresponding to a given operating condition, the junction temperature evolution is estimated by a thermal network...... and the mechanical stress on bond wires is consequently extracted by finite-element simulations. In the final step, the considered mission profile is translated in a stress sequence to be used for Rainflow counting calculation and lifetime estimation....

  15. Experimental and finite element analysis of bond-slip in reinforced concrete

    Directory of Open Access Journals (Sweden)

    A. R. V. WOLENSKI

    Full Text Available Abstract The modeling of reinforced concrete structures has taken advantage of the increasing progress on Computational Mechanics, in such way that complex phenomena, such as cracking and crushing, creep, reinforcement yielding, steel-concrete bond loss, can be modeled in a reasonable realistic way, using the proper set of numerical and computational resources. Among several options, the ones based on the Finite Element Method (FEM allow complex analysis simulations of reinforced concrete structures, including the interaction of different nonlinear effects. This paper deals with the nonlinear finite element analysis of the bond-slip between reinforcing steel and concrete, taking into account an experimental study previously performed. The FEM analysis presented uses a combination of resources where the material behavior of concrete is described by the Microplane Constitutive Model, and an embedded reinforcement model is used to represent steel inside the concrete and take into account the effect of bond-slip. The FEM models were created using the INSANE (INteractive Structural ANalysis Environment computational system, open source software that has a set of FEM tools for nonlinear analysis of reinforced concrete structures. The correlations between numerical-experimentals results and several parameters validate the proposed combination of resources and identifies the significance of various effects on the response.

  16. Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocycle-supported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis.

    Science.gov (United States)

    O'Brien, Kieran T P; Kaltsoyannis, Nikolas

    2017-01-17

    A systematic computational study of organoactinide complexes of the form [LAnX] n+ has been carried out using density functional theory, the quantum theory of atoms in molecules (QTAIM) and Ziegler-Rauk energy decomposition analysis (EDA) methods. The systems studied feature L = trans-calix[2]benzene[2]pyrrolide, An = Th(iv), Th(iii), U(iii) and X = BH 4 , BO 2 C 2 H 4 , Me, N(SiH 3 ) 2 , OPh, CH 3 , NH 2 , OH, F, SiH 3 , PH 2 , SH, Cl, CH 2 Ph, NHPh, OPh, SiH 2 Ph, PHPh 2 , SPh, CPh 3 , NPh 2 , OPh, SiPh 3 PPh 2 , SPh. The PBE0 hybrid functional proved most suitable for geometry optimisations based on comparisons with available experimental data. An-X bond critical point electron densities, energy densities and An-X delocalisation indices, calculated with the PBE functional at the PBE0 geometries, are correlated with An-X bond energies, enthalpies and with the terms in the EDA. Good correlations are found between energies and QTAIM metrics, particularly for the orbital interaction term, provided the X ligand is part of an isoelectronic series and the number of open shell electrons is low (i.e. for the present Th(iv) and Th(iii) systems).

  17. Primary orbital fracture repair: development and validation of tools for morphologic and functional analysis.

    Science.gov (United States)

    Hontscharuk, Rayisa; Fialkov, Jeffrey A; Binhammer, Paul A; McMillan, Catherine R; Antonyshyn, Oleh

    2012-07-01

    The purpose of this study was to develop and validate a technique for objective quantitative evaluation of outcomes of orbital reconstruction. Facial three-dimensional images were captured using a Vectra three-dimensional camera. Morphometric analysis was based on interactive anthropometric identification. The analysis was applied to a population of healthy adults (n = 13) and a population of patients following primary repair of unilateral orbital fractures (n = 13). Morphologic results following reconstruction were evaluated by identifying residual asymmetries. All subjects further completed the Derriford Appearance Questionnaire and the Orbital Appearance and Function Questionnaire.Normative reference values for periorbital asymmetry were determined in a reference population. The mean asymmetry was less than 1.6 mm for each measured morphologic feature. In the trauma population, primary orbital reconstruction effectively restored normal periorbital symmetry in 16 of 20 measured parameters. The fracture population showed no significant differences in the degree of asymmetry in globe projection, lower eyelid position, or ciliary margin length.The overall DAS59 scores were significantly higher in the fracture population (P = 0.04). This was due to significantly higher physical distress and dysfunction scores (P = 0.02), as well as a trend toward higher general and social self-consciousness scores (P = 0.06). No significant difference in facial self-consciousness was noted (P = 0.21). Thus, although primary orbital reconstruction was effective in restoring periorbital morphology, patients still experienced a higher level of physical distress and dysfunction than their nontraumatized counterparts. This was in accordance with patient self-report, which indicated that a greater percentage of patients were significantly bothered by functional outcomes postoperatively as opposed to appearance.

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

    Science.gov (United States)

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

    2015-10-01

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

  19. Explosion bonding of dissimilar materials for fabricating APS front end components: Analysis of metallurgical and mechanical properties and UHV applications

    International Nuclear Information System (INIS)

    Li, Yuheng; Shu, Deming; Kuzay, T.M.

    1994-01-01

    The front end beamline section contains photon shutters and fixed masks. These components are made of OFHC copper and GlidCOP AL-15. Stainless steels (304 or 316) are also used for connecting photon shutters and fixed masks to other components that operate in the ultrahigh vacuum system. All these dissimilar materials need to be joined together. However, bonding these dissimilar materials is very difficult because of their different mechanical and thermal properties and incompatible metallurgical properties. Explosion bonding is a bonding method in which the controlled energy of a detonating explosive is used to create a metallurgical bond between two or more similar or dissimilar materials. No intermediate filler metal, for example, a brazing compound or soldering alloy, is needed to promote bonding, and no external heat need be applied. A study of the metallurgical and mechanical properties and YGV applications of GlidCop AL-15, OFHC copper, and 304 stainless steel explosion-bonded joints has been done. This report contains five parts: an ultrasonic examination of explosion-bonded joints and a standard setup; mechanical-property and thermal-cycle tests of GlidCop AL-15/304 stainless steel explosion-bonded joints; leak tests of a GlidCop AL-15/304 stainless steel explosion-bonded interfaces for UHV application; metallurgical examination of explosion-bonded interfaces and failure analysis, and discussion and conclusion

  20. An analysis of the orbital distribution of solid rocket motor slag

    Science.gov (United States)

    Horstman, Matthew F.; Mulrooney, Mark

    2009-01-01

    The contribution by solid rocket motors (SRMs) to the orbital debris environment is potentially significant and insufficiently studied. Design and combustion processes can lead to the emission of enough by-products to warrant assessment of their contribution to orbital debris. These particles are formed during SRM tail-off, or burn termination, by the rapid solidification of molten Al2O3 slag accumulated during the burn. The propensity of SRMs to generate particles larger than 100μm raises concerns regarding the debris environment. Sizes as large as 1 cm have been witnessed in ground tests, and comparable sizes have been estimated via observations of sub-orbital tail-off events. Utilizing previous research we have developed more sophisticated size distributions and modeled the time evolution of resultant orbital populations using a historical database of SRM launches, propellant, and likely location and time of tail-off. This analysis indicates that SRM ejecta is a significant component of the debris environment.

  1. The Inner Magnetospheric Imager (IMI): Instrument heritage and orbit viewing analysis

    Science.gov (United States)

    Wilson, Gordon R.

    1992-12-01

    For the last two years an engineering team in the Program Development Office at MSFC has been doing design studies for the proposed Inner Magnetospheric Imager (IMI) mission. This team had a need for more information about the instruments that this mission would carry so that they could get a better handle on instrument volume, mass, power, and telemetry needs as well as information to help assess the possible cost of such instruments and what technology development they would need. To get this information, an extensive literature search was conducted as well as interviews with several members of the IMI science working group. The results of this heritage survey are summarized below. There was also a need to evaluate the orbits proposed for this mission from the stand point of their suitability for viewing the various magnetospheric features that are planned for this mission. This was accomplished by first, identifying the factors which need to be considered in selecting an orbit, second, translating these considerations into specific criteria, and third, evaluating the proposed orbits against these criteria. The specifics of these criteria and the results of the orbit analysis are contained in the last section of this report.

  2. Instantaneous Purified Orbit: A New Tool for Analysis of Nonstationary Vibration of Rotor System

    Directory of Open Access Journals (Sweden)

    Shi Dongfeng

    2001-01-01

    Full Text Available In some circumstances, vibration signals of large rotating machinery possess time-varying characteristics to some extent. Traditional diagnosis methods, such as FFT spectrum and orbit diagram, are confronted with a huge challenge to deal with this problem. This work aims at studying the four intrinsic drawbacks of conventional vibration signal processing method and instantaneous purified orbit (IPO on the basis of improved Fourier spectrum (IFS to analyze nonstationary vibration. On account of integration, the benefits of short period Fourier transform (SPFT and regular holospectrum, this method can intuitively reflect vibration characteristics of’a rotor system by means of parameter analysis for corresponding frequency ellipses. Practical examples, such as transient vibration in run-up stages and bistable condition of rotor show that IPO is a powerful tool for diagnosis and analysis of the vibration behavior of rotor systems.

  3. SHAREHOLDERS VALUE AND CATASTROPHE BONDS. AN EVENT STUDY ANALYSIS AT EUROPEAN LEVEL

    OpenAIRE

    Constantin, Laura-Gabriela; Cernat-Gruici, Bogdan; Lupu, Radu; Nadotti Loris, Lino Maria

    2015-01-01

    Considering that the E.U. based (re)insurance companies are increasingly active within the segment of alternative risk transfer market, the aim of the present paper is to emphasize the impact of issuing cat bonds on the shareholders’ value for highlighting the competitive advantages of the analysed (re)insurance companies while pursuing the consolidation of their resilience in a turbulent economic environment.Eminently an applicative research, the analysis employs an event study methodology w...

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

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D. L.

    2004-01-01

    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

  5. On-Orbit Quantitative Real-Time Gene Expression Analysis Using the Wetlab-2 System

    Science.gov (United States)

    Parra, Macarena; Jung, Jimmy; Almeida, Eduardo; Boone, Travis; Tran, Luan; Schonfeld, Julie

    2015-01-01

    NASA Ames Research Center's WetLab-2 Project enables on-orbit quantitative Reverse Transcriptase PCR (qRT-PCR) analysis without the need for sample return. The WetLab-2 system is capable of processing sample types ranging from microbial cultures to animal tissues dissected on-orbit. The project developed a RNA preparation module that can lyse cells and extract RNA of sufficient quality and quantity for use as templates in qRT-PCR reactions. Our protocol has the advantage of using non-toxic chemicals and does not require alcohols or other organics. The resulting RNA is dispensed into reaction tubes that contain all lyophilized reagents needed to perform qRT-PCR reactions. System operations require simple and limited crew actions including syringe pushes, valve turns and pipette dispenses. The project selected the Cepheid SmartCycler (TradeMark), a Commercial-Off-The-Shelf (COTS) qRT-PCR unit, because of its advantages including rugged modular design, low power consumption, rapid thermal ramp times and four-color multiplex detection. Single tube multiplex assays can be used to normalize for RNA concentration and integrity, and to study multiple genes of interest in each module. The WetLab-2 system can downlink data from the ISS to the ground after a completed run and uplink new thermal cycling programs. The ability to conduct qRT-PCR and generate results on-orbit is an important step towards utilizing the ISS as a National Laboratory facility. Specifically, the ability to get on-orbit data will provide investigators with the opportunity to adjust experimental parameters in real time without the need for sample return and re-flight. On orbit gene expression analysis can also eliminate the confounding effects on gene expression of reentry stresses and shock acting on live cells and organisms or the concern of RNA degradation of fixed samples and provide on-orbit gene expression benchmarking prior to sample return. Finally, the system can also be used for analysis of

  6. Effect of orbital symmetry on the anisotropic superexchange interaction

    International Nuclear Information System (INIS)

    Kim, Beom Hyun; Min, B I

    2011-01-01

    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.

  7. Bond-orientational analysis of hard-disk and hard-sphere structures.

    Science.gov (United States)

    Senthil Kumar, V; Kumaran, V

    2006-05-28

    We report the bond-orientational analysis results for the thermodynamic, random, and homogeneously sheared inelastic structures of hard-disks and hard-spheres. The thermodynamic structures show a sharp rise in the order across the freezing transition. The random structures show the absence of crystallization. The homogeneously sheared structures get ordered at a packing fraction higher than the thermodynamic freezing packing fraction, due to the suppression of crystal nucleation. On shear ordering, strings of close-packed hard-disks in two dimensions and close-packed layers of hard-spheres in three dimensions, oriented along the velocity direction, slide past each other. Such a flow creates a considerable amount of fourfold order in two dimensions and body-centered-tetragonal (bct) structure in three dimensions. These transitions are the flow analogs of the martensitic transformations occurring in metals due to the stresses induced by a rapid quench. In hard-disk structures, using the bond-orientational analysis we show the presence of fourfold order. In sheared inelastic hard-sphere structures, even though the global bond-orientational analysis shows that the system is highly ordered, a third-order rotational invariant analysis shows that only about 40% of the spheres have face-centered-cubic (fcc) order, even in the dense and near-elastic limits, clearly indicating the coexistence of multiple crystalline orders. When layers of close-packed spheres slide past each other, in addition to the bct structure, the hexagonal-close-packed (hcp) structure is formed due to the random stacking faults. Using the Honeycutt-Andersen pair analysis and an analysis based on the 14-faceted polyhedra having six quadrilateral and eight hexagonal faces, we show the presence of bct and hcp signatures in shear ordered inelastic hard-spheres. Thus, our analysis shows that the dense sheared inelastic hard-spheres have a mixture of fcc, bct, and hcp structures.

  8. 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.

    2006-01-01

    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

  9. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2018-03-14

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  10. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

    Science.gov (United States)

    van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2018-03-01

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  11. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot

    2014-01-01

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

  12. In search of low cost biological analysis: Wax or acrylic glue bonded paper microfluidic devices

    KAUST Repository

    Kodzius, Rimantas

    2011-01-22

    In this body of work we have been developing and characterizing paper based microfluidic fabrication technologies to produce low cost biological analysis. Specifically we investigated the performance of paper microfluidics that had been bonded using wax or acrylic glue, and characterized the affect of these and other microfluidic materials on the polymerase chain reaction (PCR). We report a simple, low-cost and detachable microfluidic chip incorporating easily accessible paper, glass slides or other polymer films as the chip materials along with adhesive wax or cyanoacrylate-based resin as the recycling bonding material. We use a laser to cut through the paper or film to form patterns and then sandwich the paper and film between glass sheets or polymer membranes. The hot-melt adhesive wax or simple cyanoacrylate-based resin can realize bridge bonding between various materials, for example, paper, polymethylmethacrylate film, glass sheets, or metal plate. The wax bonding process is reversible and the wax is reusable through a melting and cooling process. With this process, a three-dimensional (3D) microfluidic chip is achievable by evacuating the channels of adhesive material in a hot-water. We applied the wax-paper based microfluidic chip to HeLa cell electroporation. Subsequently, a prototype of a 5-layer 3D chip was fabricated by multilayer wax bonding. To check the sealing ability and the durability of the chip, green fluorescence protein recombinant E. coli bacteria were cultured, with which the chemotaxis of E. coli was studied in order to determine the influence of antibiotic ciprofloxacin concentration on the E. coli migration. The chip bonded with cyanoacrylate-based resin was tested by measuring protein concentration and carrying out DNA capillary electrophoresis. To study the biocompatibility and applicability of our microfluidic chip fabrication technology, we tested the PCR compatibility of our chip materials along with various other common materials

  13. Micro-computed tomography and bond strength analysis of different root canal filling techniques

    Directory of Open Access Journals (Sweden)

    Juliane Nhata

    2014-01-01

    Full Text Available Introduction: The aim of this study was to evaluate the quality and bond strength of three root filling techniques (lateral compaction, continuous wave of condensation and Tagger′s Hybrid technique [THT] using micro-computed tomography (CT images and push-out tests, respectively. Materials and Methods: Thirty mandibular incisors were prepared using the same protocol and randomly divided into three groups (n = 10: Lateral condensation technique (LCT, continuous wave of condensation technique (CWCT, and THT. All specimens were filled with Gutta-percha (GP cones and AH Plus sealer. Five specimens of each group were randomly chosen for micro-CT analysis and all of them were sectioned into 1 mm slices and subjected to push-out tests. Results: Micro-CT analysis revealed less empty spaces when GP was heated within the root canals in CWCT and THT when compared to LCT. Push-out tests showed that LCT and THT had a significantly higher displacement resistance (P < 0.05 when compared to the CWCT. Bond strength was lower in apical and middle thirds than in the coronal thirds. Conclusions: It can be concluded that LCT and THT were associated with higher bond strengths to intraradicular dentine than CWCT. However, LCT was associated with more empty voids than the other techniques.

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

    International Nuclear Information System (INIS)

    Bidard, Catherine

    1994-01-01

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

  15. Reliability Analysis for Adhesive Bonded Composite Stepped Lap Joints Loaded in Fatigue

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Sørensen, John Dalsgaard; Lund, Erik

    2012-01-01

    -1, where partial safety factors are introduced together with characteristic values. Asymptotic sampling is used to estimate the reliability with support points generated by randomized Sobol sequences. The predicted reliability level is compared with the implicitly required target reliability level defined......This paper describes a probabilistic approach to calculate the reliability of adhesive bonded composite stepped lap joints loaded in fatigue using three- dimensional finite element analysis (FEA). A method for progressive damage modelling is used to assess fatigue damage accumulation and residual...... by the wind turbine standard IEC 61400-1. Finally, an approach for the assessment of the reliability of adhesive bonded composite stepped lap joints loaded in fatigue is presented. The introduced methodology can be applied in the same way to calculate the reliability level of wind turbine blade components...

  16. Space Shuttle Orbiter - Leading edge structural design/analysis and material allowables

    Science.gov (United States)

    Johnson, D. W.; Curry, D. M.; Kelly, R. E.

    1986-01-01

    Reinforced Carbon-Carbon (RCC), a structural composite whose development was targeted for the high temperature reentry environments of reusable space vehicles, has successfully demonstrated that capability on the Space Shuttle Orbiter. Unique mechanical properties, particularly at elevated temperatures up to 3000 F, make this material ideally suited for the 'hot' regions of multimission space vehicles. Design allowable characterization testing, full-scale development and qualification testing, and structural analysis techniques will be presented herein that briefly chart the history of the RCC material from infancy to eventual multimission certification for the Orbiter. Included are discussions pertaining to the development of the design allowable data base, manipulation of the test data into usable forms, and the analytical verification process.

  17. Analysis of radiation damage in on-orbit solar array of Venus explorer Akatsuki

    International Nuclear Information System (INIS)

    Toyota, Hiroyuki; Shimada, Takanobu; Takahashi, You; Imamura, Takeshi; Hada, Yuko; Ishii, Takako T.; Isobe, Hiroaki; Asai, Ayumi; Shiota, Daikou

    2013-01-01

    This paper describes an analysis of radiation damage in solar array of Venus explorer Akatsuki observed on orbit. The output voltage of the solar array have shown sudden drops, which are most reasonably associated with radiation damage, three times since its launch. The analysis of these radiation damages is difficult, because no direct observation data of the spectra and the amount of the high-energy particles is available. We calculated the radiation damage using the relative damage coefficient (RDC) method assuming a typical spectral shape of protons. (author)

  18. Disorder Identification in Hysteresis Data: Recognition Analysis of the Random-Bond-Random-Field Ising Model

    International Nuclear Information System (INIS)

    Ovchinnikov, O. S.; Jesse, S.; Kalinin, S. V.; Bintacchit, P.; Trolier-McKinstry, S.

    2009-01-01

    An approach for the direct identification of disorder type and strength in physical systems based on recognition analysis of hysteresis loop shape is developed. A large number of theoretical examples uniformly distributed in the parameter space of the system is generated and is decorrelated using principal component analysis (PCA). The PCA components are used to train a feed-forward neural network using the model parameters as targets. The trained network is used to analyze hysteresis loops for the investigated system. The approach is demonstrated using a 2D random-bond-random-field Ising model, and polarization switching in polycrystalline ferroelectric capacitors.

  19. Mission Analysis for LEO Microwave Power-Beaming Station in Orbital Launch of Microwave Lightcraft

    Science.gov (United States)

    Myrabo, L. N.; Dickenson, T.

    2005-01-01

    A detailed mission analysis study has been performed for a 1 km diameter, rechargeable satellite solar power station (SPS) designed to boost 20m diameter, 2400 kg Micr,oWave Lightcraft (MWLC) into low earth orbit (LEO) Positioned in a 476 km daily-repeating oi.bit, the 35 GHz microwave power station is configured like a spinning, thin-film bicycle wheel covered by 30% efficient sola cells on one side and billions of solid state microwave transmitter elements on the other, At the rim of this wheel are two superconducting magnets that can stor,e 2000 G.J of energy from the 320 MW, solar array over a period of several orbits. In preparation for launch, the entire station rotates to coarsely point at the Lightcraft, and then phases up using fine-pointing information sent from a beacon on-board the Lightcraft. Upon demand, the station transmits a 10 gigawatt microwave beam to lift the MWLC from the earth surface into LEO in a flight of several minutes duration. The mission analysis study was comprised of two parts: a) Power station assessment; and b) Analysis of MWLC dynamics during the ascent to orbit including the power-beaming relationships. The power station portion addressed eight critical issues: 1) Drag force vs. station orbital altitude; 2) Solar pressure force on the station; 3) Station orbital lifetime; 4) Feasibility of geo-magnetic re-boost; 5) Beta angle (i..e., sola1 alignment) and power station effective area relationship; 6) Power station percent time in sun vs, mission elapsed time; 7) Station beta angle vs.. charge time; 8) Stresses in station structures.. The launch dynamics portion examined four issues: 1) Ascent mission/trajecto1y profile; 2) MWLC/power-station mission geometry; 3) MWLC thrust angle vs. time; 4) Power station pitch rate during power beaming. Results indicate that approximately 0 58 N of drag force acts upon the station when rotated edge-on to project the minimum frontal area of 5000 sq m. An ion engine or perhaps an electrodynamic

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

    Czech Academy of Sciences Publication Activity Database

    Wang, Weizhou; Hobza, Pavel

    2008-01-01

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

  1. Electric propulsion reliability: Statistical analysis of on-orbit anomalies and comparative analysis of electric versus chemical propulsion failure rates

    Science.gov (United States)

    Saleh, Joseph Homer; Geng, Fan; Ku, Michelle; Walker, Mitchell L. R.

    2017-10-01

    With a few hundred spacecraft launched to date with electric propulsion (EP), it is possible to conduct an epidemiological study of EP's on orbit reliability. The first objective of the present work was to undertake such a study and analyze EP's track record of on orbit anomalies and failures by different covariates. The second objective was to provide a comparative analysis of EP's failure rates with those of chemical propulsion. Satellite operators, manufacturers, and insurers will make reliability- and risk-informed decisions regarding the adoption and promotion of EP on board spacecraft. This work provides evidence-based support for such decisions. After a thorough data collection, 162 EP-equipped satellites launched between January 1997 and December 2015 were included in our dataset for analysis. Several statistical analyses were conducted, at the aggregate level and then with the data stratified by severity of the anomaly, by orbit type, and by EP technology. Mean Time To Anomaly (MTTA) and the distribution of the time to (minor/major) anomaly were investigated, as well as anomaly rates. The important findings in this work include the following: (1) Post-2005, EP's reliability has outperformed that of chemical propulsion; (2) Hall thrusters have robustly outperformed chemical propulsion, and they maintain a small but shrinking reliability advantage over gridded ion engines. Other results were also provided, for example the differentials in MTTA of minor and major anomalies for gridded ion engines and Hall thrusters. It was shown that: (3) Hall thrusters exhibit minor anomalies very early on orbit, which might be indicative of infant anomalies, and thus would benefit from better ground testing and acceptance procedures; (4) Strong evidence exists that EP anomalies (onset and likelihood) and orbit type are dependent, a dependence likely mediated by either the space environment or differences in thrusters duty cycles; (5) Gridded ion thrusters exhibit both

  2. Detailed analysis of surface asperity deformation mechanism in diffusion bonding of steel hollow structural components

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, C. [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Laboratoire de Mecanique des Contacts et des Structures (LaMCoS), INSA Lyon, 20 Avenue des Sciences, F-69621 Villeurbanne Cedex (France); Li, H. [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China); Li, M.Q., E-mail: zc9997242256@126.com [School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an 710072 (China)

    2016-05-15

    Graphical abstract: This study focused on the detailed analysis of surface asperity deformation mechanism in diffusion bonding of steel hollow structural component. A special surface with regular patterns was processed to be joined so as to observe the extent of surface asperity deformation under different applied bonding pressures. Fracture surface characteristic combined with surface roughness profiles distinctly revealed the enhanced surface asperity deformation as the applied pressure increases. The influence of surface asperity deformation mechanism on joint formation was analyzed: (a) surface asperity deformation not only directly expanded the interfacial contact areas, but also released deformation heat and caused defects, indirectly accelerating atomic diffusion, then benefits to void shrinkage; (b) surface asperity deformation readily introduced stored energy difference between two opposite sides of interface grain boundary, resulting in strain induced interface grain boundary migration. In addition, the influence of void on interface grain boundary migration was analyzed in detail. - Highlights: • A high quality hollow structural component has been fabricated by diffusion bonding. • Surface asperity deformation not only expands the interfacial contact areas, but also causes deformation heat and defects to improve the atomic diffusion. • Surface asperity deformation introduces the stored energy difference between the two opposite sides of interface grain boundary, leading to strain induced interface grain boundary migration. • The void exerts a dragging force on the interface grain boundary to retard or stop interface grain boundary migration. - Abstract: This study focused on the detailed analysis of surface asperity deformation mechanism in similar diffusion bonding as well as on the fabrication of high quality martensitic stainless steel hollow structural components. A special surface with regular patterns was processed to be joined so as to

  3. Structural Analysis Peer Review for the Static Display of the Orbiter Atlantis at the Kennedy Space Center Visitors Center

    Science.gov (United States)

    Minute, Stephen A.

    2013-01-01

    Mr. Christopher Miller with the Kennedy Space Center (KSC) NASA Safety & Mission Assurance (S&MA) office requested the NASA Engineering and Safety Center's (NESC) technical support on March 15, 2012, to review and make recommendations on the structural analysis being performed for the Orbiter Atlantis static display at the KSC Visitor Center. The principal focus of the assessment was to review the engineering firm's structural analysis for lifting and aligning the orbiter and its static display configuration

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-05-10

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

  6. A Novel Double Cluster and Principal Component Analysis-Based Optimization Method for the Orbit Design of Earth Observation Satellites

    Directory of Open Access Journals (Sweden)

    Yunfeng Dong

    2017-01-01

    Full Text Available The weighted sum and genetic algorithm-based hybrid method (WSGA-based HM, which has been applied to multiobjective orbit optimizations, is negatively influenced by human factors through the artificial choice of the weight coefficients in weighted sum method and the slow convergence of GA. To address these two problems, a cluster and principal component analysis-based optimization method (CPC-based OM is proposed, in which many candidate orbits are gradually randomly generated until the optimal orbit is obtained using a data mining method, that is, cluster analysis based on principal components. Then, the second cluster analysis of the orbital elements is introduced into CPC-based OM to improve the convergence, developing a novel double cluster and principal component analysis-based optimization method (DCPC-based OM. In DCPC-based OM, the cluster analysis based on principal components has the advantage of reducing the human influences, and the cluster analysis based on six orbital elements can reduce the search space to effectively accelerate convergence. The test results from a multiobjective numerical benchmark function and the orbit design results of an Earth observation satellite show that DCPC-based OM converges more efficiently than WSGA-based HM. And DCPC-based OM, to some degree, reduces the influence of human factors presented in WSGA-based HM.

  7. Use of MSC/NASTRAN for the thermal analysis of the Space Shuttle Orbiter braking system

    Science.gov (United States)

    Shu, James; Mccann, David

    1987-01-01

    A description is given of the thermal modeling and analysis effort being conducted to investigate the transient temperature and thermal stress characteristics of the Space Shuttle Orbiter brake components and subsystems. Models are constructed of the brake stator as well as of the entire brake assembly to analyze the temperature distribution and thermal stress during the landing and braking process. These investigations are carried out on a UNIVAC computer system with MSC/NASTRAN Version 63. Analytical results and solution methods are presented and comparisons are made with SINDA results.

  8. Enumeration and stability analysis of simple periodic orbits in β-Fermi Pasta Ulam lattice

    International Nuclear Information System (INIS)

    Sonone, Rupali L.; Jain, Sudhir R.

    2014-01-01

    We study the well-known one-dimensional problem of N particles with a nonlinear interaction. The special case of quadratic and quartic interaction potential among nearest neighbours is the β-Fermi-Pasta-Ulam model. We enumerate and classify the simple periodic orbits for this system and find the stability zones, employing Floquet theory. Such stability analysis is crucial to understand the transition of FPU lattice from recurrences to globally chaotic behavior, energy transport in lower dimensional system, dynamics of optical lattices and also its impact on shape parameter of bio-polymers such as DNA and RNA

  9. Enumeration and stability analysis of simple periodic orbits in β-Fermi Pasta Ulam lattice

    Energy Technology Data Exchange (ETDEWEB)

    Sonone, Rupali L., E-mail: vaidehisonone@gmail.com; Jain, Sudhir R., E-mail: vaidehisonone@gmail.com [Department of Physics, University of Pune, Pune-411007, India and Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai - 400085 (India)

    2014-04-24

    We study the well-known one-dimensional problem of N particles with a nonlinear interaction. The special case of quadratic and quartic interaction potential among nearest neighbours is the β-Fermi-Pasta-Ulam model. We enumerate and classify the simple periodic orbits for this system and find the stability zones, employing Floquet theory. Such stability analysis is crucial to understand the transition of FPU lattice from recurrences to globally chaotic behavior, energy transport in lower dimensional system, dynamics of optical lattices and also its impact on shape parameter of bio-polymers such as DNA and RNA.

  10. Ba3NbAs3O: synthesis, crystal structure, Raman spectroscopy and bonding analysis

    International Nuclear Information System (INIS)

    Monconduit, L.; Tillard, M.; Favier, F.; Belin, C.

    1999-01-01

    The crystal structure of Ba 3 NbAs 3 O has been solved by crystal X-ray analysis (CAD-4 automatic diffractometer, Mo Kα radiation). The compound crystallizes in space group Pnma, a=6.724(2), b=11.100(2), c=13.462(3) A, V=1004.7(4) A 3 , Z=4. The structure has been refined to R1=0.0343 for 964 independent reflections, it can be described as packing of nearly tetrahedral NbAs 3 O 6- anions, their coordination by Ba 2+ cations forming interconnected trigonal prisms. The chemical bonding has been analyzed by MO calculations and Raman spectroscopy. (orig.)

  11. In search of low cost biological analysis: Wax or acrylic glue bonded paper microfluidic devices

    KAUST Repository

    Kodzius, Rimantas; Gong, Xiuqing; Li, Shunbo; Qin, Jianhua; Wen, Weijia; Wu, Jinbo; Xiao, Kang; Yi, Xin

    2011-01-01

    We report a simple, low-cost and detachable microfluidic chip incorporating easily accessible paper, glass slides or other polymer films as the chip materials along with adhesive wax or cyanoacrylate-based resin as the recycling bonding material. We use a laser to cut through the paper or film to form patterns and then sandwich the paper and film between glass sheets or polymer membranes. The hot-melt adhesive wax or simple cyanoacrylate-based resin can realize bridge bonding between various materials, for example, paper, polymethylmethacrylate film, glass sheets, or metal plate. The wax bonding process is reversible and the wax is reusable through a melting and cooling process. With this process, a three-dimensional (3D) microfluidic chip is achievable by evacuating the channels of adhesive material in a hot-water. We applied the wax-paper based microfluidic chip to HeLa cell electroporation. Subsequently, a prototype of a 5-layer 3D chip was fabricated by multilayer wax bonding. To check the sealing ability and the durability of the chip, green fluorescence protein recombinant E. coli bacteria were cultured, with which the chemotaxis of E. coli was studied in order to determine the influence of antibiotic ciprofloxacin concentration on the E. coli migration. The chip bonded with cyanoacrylate-based resin was tested by measuring protein concentration and carrying out DNA capillary electrophoresis. To study the biocompatibility and applicability of our microfluidic chip fabrication technology, we tested the PCR compatibility of our chip materials along with various other common materials employed in the fabrication of microfluidic chips including: silicon, several kinds of silicon oxide, glasses, plastics, wax, and adhesives, etc. Two-temperature PCR was performed with these materials to determine their PCR-inhibitory effect. In most of the cases, addition of bovine serum albumin effectively improved the reaction yield. We also studied the individual PCR components

  12. International patent analysis of water source heat pump based on orbit database

    Science.gov (United States)

    Li, Na

    2018-02-01

    Using orbit database, this paper analysed the international patents of water source heat pump (WSHP) industry with patent analysis methods such as analysis of publication tendency, geographical distribution, technology leaders and top assignees. It is found that the beginning of the 21st century is a period of rapid growth of the patent application of WSHP. Germany and the United States had done researches and development of WSHP in an early time, but now Japan and China have become important countries of patent applications. China has been developing faster and faster in recent years, but the patents are concentrated in universities and urgent to be transferred. Through an objective analysis, this paper aims to provide appropriate decision references for the development of domestic WSHP industry.

  13. Analysis of plasma equilibrium based on orbit-driven current density profile in steady-state plasma on QUEST

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, K., E-mail: nakamura@triam.kyushu-u.ac.jp [RIAM, Kyushu University, Kasuga 816-8580 (Japan); Alam, M.M. [IGSES, Kyushu University, Kasuga 816-8580 (Japan); Jiang, Y.Z. [Tsinghua University, Beijing 100084 (China); Mitarai, O. [Tokai University, Kumamoto 862-8652 (Japan); Kurihara, K.; Kawamata, Y.; Sueoka, M.; Takechi, M. [Japan Atomic Energy Agency, Naka 311-0193 (Japan); Hasegawa, M.; Tokunaga, K.; Araki, K.; Zushi, H.; Hanada, K.; Fujisawa, A.; Idei, H.; Nagashima, Y.; Kawasaki, S.; Nakashima, H.; Higashijima, A.; Nagata, T. [RIAM, Kyushu University, Kasuga 816-8580 (Japan); and others

    2016-11-01

    Highlights: • High energy particle guiding center orbit is calculated as a contour plot of conserved variable. • Current density profile is analyzed based on the orbit-driven current. • Plasma equilibrium is reconstructed by considering the hollow current profile. - Abstract: In the present RF-driven (ECCD) steady-state plasma on QUEST (B{sub t} = 0.25 T, R = 0.68 m, a = 0.40 m), plasma current seems to flow in the open magnetic surface outside of the closed magnetic surface in the low-field region according to plasma current fitting (PCF) method. We consider that the current in the open magnetic surface is due to orbit-driven current by high-energy particles in RF-driven plasma. So based on the analysis of current density profile based on the orbit-driven current, plasma equilibrium is to be calculated. We calculated high energy particles guiding center orbits as a contour plot of conserved variable in Hamiltonian formulation and considered particles initial position with different levels of energy and pitch angles that satisfy resonance condition. Then the profile of orbit-driven current is estimated by multiplying the particle density on the resonance surface and the velocity on the orbits. This analysis shows negative current near the magnetic axis and hollow current profile is expected even if pressure driven current is considered. Considering the hollow current profile shifted toward the low-field region, the equilibrium is fitted by J-EFIT coded by MATLAB.

  14. Analysis of copper alloy to stainless steel bonded panels for ITER first wall applications

    International Nuclear Information System (INIS)

    Stubbins, J.F.; Kurath, P.; Drockelman, D.; Li, G.; Thomas, B.G.; Morgan, G.D.; McAfee, J.

    1995-01-01

    The mechanical performance of bi-layer copper alloy (Gildcop CuA115) to 316L stainless steel panels was examined. This work was to analyze potential bonding methodologies for the fabrication of ITER first wall structures, to verify the bond integrity of the fabricated panels, and to establish some mechanical performance parameters for panel structural performance. Two bonding routes were examined: explosively bonding and hot isostatically pressed (HIP) bonding. Following fabrication, the panels were mechanically loaded in tensile and fatigue tests. The mechanical performance test verified that the bond integrity was excellent, and that the primary mode of failure of the bonded panels was related to failure in the base materials rather than lack of adequate bond strength

  15. Use of the neighboring orbital model for analysis of electronic coupling in Class III intervalence compounds

    International Nuclear Information System (INIS)

    Nelsen, Stephen F.; Weaver, Michael N.; Luo Yun; Lockard, Jenny V.; Zink, Jeffrey I.

    2006-01-01

    Symmetrical charge-delocalized intervalence radical ions should not be described by the traditional two-state model that has been so successful for their localized counterparts. If they lack direct overlap between their charge-bearing units (M), their diabatic orbitals have an equal energy pair of symmetrized M-centered combination orbitals that are symmetric (S) or antisymmetric (A) with respect to a symmetry element at the center of the molecule. The M combination orbitals will mix separately with bridge orbitals of the same symmetry. We call the simplest useful model for this situation the neighboring orbital model, which uses the S and A bridge orbitals of high overlap that lie closest in energy to the M orbital pair, resulting in two two-state models that have a common energy for one pair. This model is developed quantitatively, and examples having 1, 3, 5, and 7 electrons in the neighboring orbitals are illustrated

  16. Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.

    Science.gov (United States)

    Mulder, Joshua R; Guerra, Célia Fonseca; Slootweg, J Chris; Lammertsma, Koop; Bickelhaupt, F Matthias

    2016-01-15

    A comprehensive theoretical treatment is presented for the electronic excitation spectra of ca. 50 different mono-, di-, and tetrasubstituted naphthalenediimides (NDI) using time-dependent density functional theory (TDDFT) at ZORA-CAM-B3LYP/TZ2P//ZORA-BP86/TZ2P with COSMO for simulating the effect of dichloromethane (DCM) solution. The substituents -XHn are from groups 14-17 and rows 2-5 of the periodic table. The lowest dipole-allowed singlet excitation (S0 -S1 ) of the monosubstituted NDIs can be tuned from 3.39 eV for -F to 2.42 eV for -TeH, while the S0 -S2 transition is less sensitive to substitution with energies ranging between 3.67 eV for -CH3 and 3.44 eV for -SbH2 . In the case of NDIs with group-15 and -16 substituents, the optical transitions strongly depend on the extent to which -XHn is planar or pyramidal as well as on the possible formation of intramolecular hydrogen bonds. The accumulative effect of double and quadruple substitution leads in general to increasing bathochromic shifts, but the increased steric hindrance in tetrasubstituted NDIs can lead to deformations that diminish the effectiveness of the substituents. Detailed analyses of the Kohn-Sham orbital electronic structure in monosubstituted NDIs reveal the mesomeric destabilization of the HOMO as the primary cause of the bathochromic shift of the S0-S1 transition. © 2015 Wiley Periodicals, Inc.

  17. Critical hand ischemia treatment via orbital atherectomy-A single center observational retrospective analysis.

    Science.gov (United States)

    Bahro, Abdul; Igyarto, Zsuzsanna; Martinsen, Brad

    2017-03-01

    Critical hand ischemia (CHI) can be devastating and may result in amputation. Distal vessel calcification has been shown to be a major factor in causing CHI. Atherectomy in the upper extremities is not typically considered due to the small anatomy; however, the Diamondback 360° Peripheral Orbital Atherectomy System (OAS) (Cardiovascular Systems, Inc.) can access treatment areas with a reference vessel diameter of 1.5mm. A retrospective, observational, single center (Merit Health Center, Jackson, MS) analysis of 11 CHI patients with calcific disease of the radial artery treated with orbital atherectomy (OAS) was completed. Demographics and procedural to 30-day outcomes were assessed. All patients had good blood flow to the hand after intervention and none experienced complications during or immediately post-procedure. At 30-days the freedom from revascularization and amputation was 100%, and all the wounds were healed. The following important principles were followed during the use of OAS for CHI: (1) ACT was therapeutic (~250s); (2) Gentle wire manipulation; (3) Utilization of a small OAS crown (1.25mm); (4) Aggressive vasodilator use-given through the exchange catheter; (5) Angioplasty balloon was matched to the size of the vessel and long and low pressure inflations were completed. Critical hand ischemia can be treated with endovascular techniques. Obtaining good outflow to the fingers is critical for wound healing and preventing amputation. Orbital atherectomy is a useful tool in preparing vessels for balloon angioplasty; particularly in cases where calcification is present. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  18. Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems.

    Science.gov (United States)

    Hwang, Sang-Yeon; Kim, Jaewook; Kim, Woo Youn

    2018-04-04

    In theoretical charge-transfer research, calculation of the electronic coupling element is crucial for examining the degree of the electronic donor-acceptor interaction. The tunneling current (TC), representing the magnitudes and directions of electron flow, provides a way of evaluating electronic couplings, along with the ability of visualizing how electrons flow in systems. Here, we applied the TC theory to π-conjugated organic dimer systems, in the form of our fragment-orbital tunneling current (FOTC) method, which uses the frontier molecular-orbitals of system fragments as diabatic states. For a comprehensive test of FOTC, we assessed how reasonable the computed electronic couplings and the corresponding TC densities are for the hole- and electron-transfer databases HAB11 and HAB7. FOTC gave 12.5% mean relative unsigned error with regard to the high-level ab initio reference. The shown performance is comparable with that of fragment-orbital density functional theory, which gave the same error by 20.6% or 13.9% depending on the formulation. In the test of a set of nucleobase π stacks, we showed that the original TC expression is also applicable to nondegenerate cases under the condition that the overlap between the charge distributions of diabatic states is small enough to offset the energy difference. Lastly, we carried out visual analysis on the FOTC densities of thiophene dimers with different intermolecular alignments. The result depicts an intimate topological connection between the system geometry and electron flow. Our work provides quantitative and qualitative grounds for FOTC, showing it to be a versatile tool in characterization of molecular charge-transfer systems.

  19. A crystal chemical approach to superconductivity. I. A bond-valence sum analysis of inorganic compounds

    International Nuclear Information System (INIS)

    Liebau, Friedrich; Klein, Hans-Joachim; Wang, Xiqu

    2011-01-01

    A crystal-chemical approach to superconductivity is described that is intended to complement the corresponding physical approach. The former approach takes into account the distinction between the stoichiometric valence ( stoich V) and the structural valence ( struct V) which is represented by the bond-valence sums (BVS). Through calculations of BVS values from crystal-structure data determined at ambient temperature and pressure it has been found that in chalcogenides und pnictides of the transition metals Fe, Co, Ni, Mn, Hf, and Zr the atoms of the potential superconducting units yield values of vertical stroke BVS vertical stroke = vertical stroke struct V vertical stroke ≥ 1.11 x vertical stroke stoich V vertical stroke, whereas the atoms of the charge reservoirs have in general values of vertical stroke struct V vertical stroke stoich V vertical stroke. In corresponding compounds which contain the same elements but are not becoming superconducting, nearly all atoms are found to have vertical stroke struct V vertical stroke stoich V vertical stroke. For atoms of oxocuprates that are not becoming superconducting and for atoms of the charge reservoirs of oxocuprates that become superconducting, the relation vertical stroke struct V vertical stroke stoich V vertical stroke seems also to be fulfilled, with the exception of Ba. However, in several oxocuprates the relation vertical stroke struct V vertical stroke = 1.11 x vertical stroke stoich V vertical stroke for the atoms that become superconducting units is violated. These violations seem to indicate that in oxocuprates it is the local bond-valence distribution rather than the bond-valence sums that is essential for superconductivity. The present analysis can possibly be used to predict, by a simple consideration of ambient-T, P structures, whether a compound can become an unconventional superconductor at low T, under high P and/or by doping, or not. (orig.)

  20. Bond strength and Raman analysis of the zirconia-feldspathic porcelain interface.

    Science.gov (United States)

    Ramos, Carla Müller; Cesar, Paulo Francisco; Lia Mondelli, Rafael Francisco; Tabata, Americo Sheitiro; de Souza Santos, Juliete; Sanches Borges, Ana Flávia

    2014-10-01

    Zirconia has the best mechanical properties of the available ceramic systems. However, the stability of the zirconia-feldspathic porcelain interface may be jeopardized by the presence of the chipping and debonding of the feldspathic porcelain. The purpose of this study is to evaluate the shear bond strength of 3 cold isostatic pressed zirconia materials and a feldspathic veneer by analyzing their interface with micro-Raman spectroscopy. The test groups were experimental zirconia, Zirkonzahn zirconia, and Schuetz zirconia. Blocks of partially sintered zirconia were cut into disks (n=20) and then veneered with a feldspathic porcelain. Half of the specimens from each group (n=10) were incubated in 37°C water for 24 hours, and the other half were thermocycled. All the specimens were then subjected to shear testing. The fractured areas were analyzed with optical stereomicroscopy and classified as adhesive, cohesive, or an adhesive-cohesive failure. Spectral patterns were examined to detect bands related to the zirconia and feldspathic porcelain phases. The shear strength data were submitted to 2-way ANOVA. No significant differences in shear bond strength were observed among the 3 groups, regardless of whether or not the specimens were thermocycled. Adhesive failures were the most prevalent types of failure (70%). Raman spectra were clearly distinguished for all the materials, which showed the presence of tetragonal and monoclinic phases. The controlled production of the experimental zirconia did not influence the results of the bond strength. Raman analysis suggested a process of interdiffusion by the presence of peaks associated with the zirconia and feldspathic ceramics. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  1. Efficacy of antimicrobial agents incorporated in orthodontic bonding systems: a systematic review and meta-analysis.

    Science.gov (United States)

    de Almeida, C M; da Rosa, W L O; Meereis, C T W; de Almeida, S M; Ribeiro, J S; da Silva, A F; Lund, Rafael Guerra

    2018-03-05

    The purpose of this study was to evaluate the efficacy of orthodontic bonding systems containing different antimicrobial agents, as well as the influence of antimicrobial agent incorporation in the bonding properties of these materials. Eight databases were searched: PubMed (Medline), Web of Science, Scopus, Lilacs, Ibecs, BBO, Scielo and Google Scholar. Any study that evaluated antimicrobial activity in experimental or commercial orthodontic bonding systems was included. Data were tabulated independently and in duplicated by two authors on pre-designed data collection form. The global analysis was carried out using a random-effects model, and pooled-effect estimates were obtained by comparing the standardised mean difference of each antimicrobial orthodontic adhesive with the respective control group. A p-value orthodontic bonding systems. The antimicrobial agent incorporation in orthodontic bonding systems showed higher antimicrobial activity than the control group in agar diffusion (overall standardised mean difference: 3.71; 95% CI 2.98 to 4.43) and optical density tests (0.41; 95% CI -0.05 to 0.86) (p orthodontic bonding systems were statistically similar to the control. Although there is evidence of antibacterial activity from in vitro studies, clinical and long-term studies are still necessary to confirm the effectiveness of antibacterial orthodontic bonding systems in preventing caries disease.

  2. Hydrogen bonding analysis of hydroxyl groups in glucose aqueous solutions by a molecular dynamics simulation study

    International Nuclear Information System (INIS)

    Chen, Cong; Li, Wei Zhong; Song, Yong Chen; Weng, Lin Dong; Zhang, Ning

    2012-01-01

    Molecular dynamics simulations have been performed to investigate hydrogen bonding characteristics of hydroxyl groups in glucose aqueous solutions with different concentrations. The hydrogen bonding abilities and strength of different O and H atom types have been calculated and compared. The acceptor/donor efficiencies have been predicted and it has been found that: (1) O2-HO2 and O3-HO3 are more efficient intramolecular hydrogen bonding acceptors than donors; (2) O1-HO1, O4-HO4 and O6-HO6 are more efficient intramolecular hydrogen bonding donors than acceptors; (5) O1-HO1 and O6-HO6 are more efficient intermolecular hydrogen bonding acceptors than donors while hydroxyl groups O2-HO2 and O4-HO4 are more efficient intermolecular hydrogen bonding donors than acceptors. The hydrogen bonding abilities of hydroxyl groups revealed that: (1) the hydrogen bonding ability of OH2-H w is larger than that of hydroxyl groups in glucose; (2) among the hydroxyl groups in glucose, the hydrogen bonding ability of O6-HO6 is the largest and the hydrogen bonding ability of O4-HO4 is the smallest; (3) the intermolecular hydrogen bonding ability of O6-HO6 is the largest; (4) the order for intramolecular hydrogen bonding abilities (from large to small) is O2-HO2, O1-HO1, O3-HO3, O6-HO6 and O4-HO4

  3. The Analysis of Corporate Bond Valuation under an Infinite Dimensional Compound Poisson Framework

    Directory of Open Access Journals (Sweden)

    Sheng Fan

    2014-01-01

    Full Text Available This paper analyzes the firm bond valuation and credit spread with an endogenous model for the pure default and callable default corporate bond. Regarding the stochastic instantaneous forward rates and the firm value as an infinite dimensional Poisson process, we provide some analytical results for the embedded American options and firm bond valuations.

  4. Estimation of Hydrogen-Exchange Protection Factors from MD Simulation Based on Amide Hydrogen Bonding Analysis

    Science.gov (United States)

    Park, In-Hee; Venable, John D.; Steckler, Caitlin; Cellitti, Susan E.; Lesley, Scott A.; Spraggon, Glen; Brock, Ansgar

    2015-01-01

    Hydrogen exchange (HX) studies have provided critical insight into our understanding of protein folding, structure and dynamics. More recently, Hydrogen Exchange Mass Spectrometry (HX-MS) has become a widely applicable tool for HX studies. The interpretation of the wealth of data generated by HX-MS experiments as well as other HX methods would greatly benefit from the availability of exchange predictions derived from structures or models for comparison with experiment. Most reported computational HX modeling studies have employed solvent-accessible-surface-area based metrics in attempts to interpret HX data on the basis of structures or models. In this study, a computational HX-MS prediction method based on classification of the amide hydrogen bonding modes mimicking the local unfolding model is demonstrated. Analysis of the NH bonding configurations from Molecular Dynamics (MD) simulation snapshots is used to determine partitioning over bonded and non-bonded NH states and is directly mapped into a protection factor (PF) using a logistics growth function. Predicted PFs are then used for calculating deuteration values of peptides and compared with experimental data. Hydrogen exchange MS data for Fatty acid synthase thioesterase (FAS-TE) collected for a range of pHs and temperatures was used for detailed evaluation of the approach. High correlation between prediction and experiment for observable fragment peptides is observed in the FAS-TE and additional benchmarking systems that included various apo/holo proteins for which literature data were available. In addition, it is shown that HX modeling can improve experimental resolution through decomposition of in-exchange curves into rate classes, which correlate with prediction from MD. Successful rate class decompositions provide further evidence that the presented approach captures the underlying physical processes correctly at the single residue level. This assessment is further strengthened in a comparison of

  5. Meta-orbital transition in heavy-fermion systems. Analysis by dynamical mean field theory and self-consistent renormalization theory of orbital fluctuations

    International Nuclear Information System (INIS)

    Hattori, Kazumasa

    2010-01-01

    We investigate a two-orbital Anderson lattice model with Ising orbital intersite exchange interactions on the basis of a dynamical mean field theory combined with the static mean field approximation of intersite orbital interactions. Focusing on Ce-based heavy-fermion compounds, we examine the orbital crossover between two orbital states, when the total f-electron number per site n f is ∼1. We show that a 'meta-orbital' transition, at which the occupancy of two orbitals changes steeply, occurs when the hybridization between the ground-state f-electron orbital and conduction electrons is smaller than that between the excited f-electron orbital and conduction electrons at low pressures. Near the meta-orbital critical end point, orbital fluctuations are enhanced and couple with charge fluctuations. A critical theory of meta-orbital fluctuations is also developed by applying the self-consistent renormalization theory of itinerant electron magnetism to orbital fluctuations. The critical end point, first-order transition, and crossover are described within Gaussian approximations of orbital fluctuations. We discuss the relevance of our results to CeAl 2 , CeCu 2 Si 2 , CeCu 2 Ge 2 , and related compounds, which all have low-lying crystalline-electric-field excited states. (author)

  6. Quantum mechanical analysis of fractal conductance fluctuations: a picture using self-similar periodic orbits

    International Nuclear Information System (INIS)

    Ogura, Tatsuo; Miyamoto, Masanori; Budiyono, Agung; Nakamura, Katsuhiro

    2007-01-01

    Fractal magnetoconductance fluctuations are often observed in experiments on ballistic quantum dots. Although the analysis of the exact self-affine fractal has been given by the semiclassical theory using self-similar periodic orbits in systems with a soft-walled potential with a saddle, there has been no corresponding quantum mechanical investigation. We numerically calculate the quantum conductance with use of the recursive Green's function method applied to open cavities characterized by a Henon-Heiles type potential. The conductance fluctuations show exact self-affinity just as in some of the experimental observations. The enlargement factor for the horizontal axis can be explained by the scaling factor of the area of self-similar periodic orbits, and therefore be attributed to the curvature of the saddle in the cavity potential. The fractal dimension obtained through the box counting method agrees with those evaluated with use of the Hurst exponent, and coincides with the semiclassical prediction. We further investigate the variation of the fractal dimension by changing the control parameters between the classical and quantum domains. (fast track communication)

  7. Numerical analysis of orbital transfers to Mars using solar sails and attitude control

    Science.gov (United States)

    Pereira, M. C.; de Melo, C. F.; Meireles, L. G.

    2017-10-01

    Solar sails present a promising alternative method of propulsion for the coming phases of the space exploration. With the recent advances in materials engineering, the construction of lighter and more resistant materials capable of impelling spaceships with the use of solar radiation pressure has become increasingly viable technologically and economically. The studies, simulations and analysis of orbital transfers from Earth to Mars proposed in this work were implemented considering the use of a flat solar sail. Maneuvers considering the delivery of a sailcraft from a Low Earth Orbit to the border of the Earth’s sphere of influence and interplanetary trajectories to Mars were investigated. A set of simulations were implemented varying the attitude of the sail relative to the Sun. Results show that a sailcraft can carry out transfers with final velocity with respect to Mars smaller than the interplanetary Patched-conic approximation, although this requires a longer time of transfers, provided the attitude of the sailcraft relative to the Sun can be controlled in some points of the trajectories.

  8. Orbital elements and an analysis of models for HDE 226868 = Cygnus X-1

    International Nuclear Information System (INIS)

    Bolton, C.T.

    1975-01-01

    Radial velocities from 21 new high-dispersion spectrograms of HDE 226868 are presented. These are combined with previously published data to calculate a ''definitive'' set of orbital elements for the binary system. In particular, archival data are used to obtain a precise period. The ellipsoidal light curve is analyzed using both a Roche model and an ellipsoidal model, and the results are compared with work by Hutchings. Information from the absorption-line and emission-line velocity curves and the light curve is combined to give estimates for the orbital inclination and the component masses. The possible errors in the analysis are discussed and are shown to be negligible. A qualitative model for the mass transfer is proposed that explains the intensity and velocity variations of the optical emission lines and the variations in the X-ray intensity: including the low-energy X-ray absorption events sometimes seen near superior conjunction of the secondary. Tests of this model are also proposed. Finally, the observations are used to test various models that have been proposed for the system. The observations rule out low mass and rotating degenerate dwarf secondaries and present difficulties for the triple star model. The magnetic reconnection model is not ruled out by the observations. Models in which the secondary is a black hole are consistent with all available observations

  9. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    Science.gov (United States)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

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

    Science.gov (United States)

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

    2017-04-01

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

  11. Strength and failure analysis of composite-to-composite adhesive bonds with different surface treatments

    Science.gov (United States)

    Paranjpe, Nikhil; Alamir, Mohammed; Alonayni, Abdullah; Asmatulu, Eylem; Rahman, Muhammad M.; Asmatulu, Ramazan

    2018-03-01

    Adhesives are widely utilized materials in aviation, automotive, energy, defense, and marine industries. Adhesive joints are gradually supplanting mechanical fasteners because they are lightweight structures, thus making the assembly lighter and easier. They also act as a sealant to prevent a structural joint from galvanic corrosion and leakages. Adhesive bonds provide high joint strength because of the fact that the load is distributed uniformly on the joint surface, while in mechanical joints, the load is concentrated at one point, thus leading to stress at that point and in turn causing joint failures. This research concentrated on the analysis of bond strength and failure loads in adhesive joint of composite-to-composite surfaces. Different durations of plasma along with the detergent cleaning were conducted on the composite surfaces prior to the adhesive applications and curing processes. The joint strength of the composites increased about 34% when the surface was plasma treated for 12 minutes. It is concluded that the combination of different surface preparations, rather than only one type of surface treatment, provides an ideal joint quality for the composites.

  12. FEM thermal and stress analysis of bonded GaN-on-diamond substrate

    Directory of Open Access Journals (Sweden)

    Wenbo Zhai

    2017-09-01

    Full Text Available A three-dimensional thermal and stress analysis of bonded GaN on diamond substrate is investigated using finite element method. The transition layer thickness, thermal conductivity of transition layer, diamond substrate thickness and the area ratio of diamond and GaN are considered and treated appropriately in the numerical simulation. The maximum channel temperature of GaN is set as a constant value and its corresponding heat power densities under different conditions are calculated to evaluate the influences that the diamond substrate and transition layer have on GaN. The results indicate the existence of transition layer will result in a decrease in the heat power density and the thickness and area of diamond substrate have certain impact on the magnitude of channel temperature and stress distribution. Channel temperature reduces with increasing diamond thickness but with a decreasing trend. The stress is reduced by increasing diamond thickness and the area ratio of diamond and GaN. The study of mechanical and thermal properties of bonded GaN on diamond substrate is useful for optimal designs of efficient heat spreader for GaN HEMT.

  13. Precession technique and electron diffractometry as new tools for crystal structure analysis and chemical bonding determination

    International Nuclear Information System (INIS)

    Avilov, A.; Kuligin, K.; Nicolopoulos, S.; Nickolskiy, M.; Boulahya, K.; Portillo, J.; Lepeshov, G.; Sobolev, B.; Collette, J.P.; Martin, N.; Robins, A.C.; Fischione, P.

    2007-01-01

    We have developed a new fast electron diffractometer working with high dynamic range and linearity for crystal structure determinations. Electron diffraction (ED) patterns can be scanned serially in front of a Faraday cage detector; the total measurement time for several hundred ED reflections can be tens of seconds having high statistical accuracy for all measured intensities (1-2%). This new tool can be installed to any type of TEM without any column modification and is linked to a specially developed electron beam precession 'Spinning Star' system. Precession of the electron beam (Vincent-Midgley technique) reduces dynamical effects allowing also use of accurate intensities for crystal structure analysis. We describe the technical characteristics of this new tool together with the first experimental results. Accurate measurement of electron diffraction intensities by electron diffractometer opens new possibilities not only for revealing unknown structures, but also for electrostatic potential determination and chemical bonding investigation. As an example, we present detailed atomic bonding information of CaF 2 as revealed for the first time by precise electron diffractometry

  14. FEM thermal and stress analysis of bonded GaN-on-diamond substrate

    Science.gov (United States)

    Zhai, Wenbo; Zhang, Jingwen; Chen, Xudong; Bu, Renan; Wang, Hongxing; Hou, Xun

    2017-09-01

    A three-dimensional thermal and stress analysis of bonded GaN on diamond substrate is investigated using finite element method. The transition layer thickness, thermal conductivity of transition layer, diamond substrate thickness and the area ratio of diamond and GaN are considered and treated appropriately in the numerical simulation. The maximum channel temperature of GaN is set as a constant value and its corresponding heat power densities under different conditions are calculated to evaluate the influences that the diamond substrate and transition layer have on GaN. The results indicate the existence of transition layer will result in a decrease in the heat power density and the thickness and area of diamond substrate have certain impact on the magnitude of channel temperature and stress distribution. Channel temperature reduces with increasing diamond thickness but with a decreasing trend. The stress is reduced by increasing diamond thickness and the area ratio of diamond and GaN. The study of mechanical and thermal properties of bonded GaN on diamond substrate is useful for optimal designs of efficient heat spreader for GaN HEMT.

  15. Microwave-assisted acid and base hydrolysis of intact proteins containing disulfide bonds for protein sequence analysis by mass spectrometry.

    Science.gov (United States)

    Reiz, Bela; Li, Liang

    2010-09-01

    Controlled hydrolysis of proteins to generate peptide ladders combined with mass spectrometric analysis of the resultant peptides can be used for protein sequencing. In this paper, two methods of improving the microwave-assisted protein hydrolysis process are described to enable rapid sequencing of proteins containing disulfide bonds and increase sequence coverage, respectively. It was demonstrated that proteins containing disulfide bonds could be sequenced by MS analysis by first performing hydrolysis for less than 2 min, followed by 1 h of reduction to release the peptides originally linked by disulfide bonds. It was shown that a strong base could be used as a catalyst for microwave-assisted protein hydrolysis, producing complementary sequence information to that generated by microwave-assisted acid hydrolysis. However, using either acid or base hydrolysis, amide bond breakages in small regions of the polypeptide chains of the model proteins (e.g., cytochrome c and lysozyme) were not detected. Dynamic light scattering measurement of the proteins solubilized in an acid or base indicated that protein-protein interaction or aggregation was not the cause of the failure to hydrolyze certain amide bonds. It was speculated that there were some unknown local structures that might play a role in preventing an acid or base from reacting with the peptide bonds therein. 2010 American Society for Mass Spectrometry. Published by Elsevier Inc. All rights reserved.

  16. Analysis for orbital rendezvous of Chang'E-5 using SBI technique

    Science.gov (United States)

    Huang, Y.; Shan, Q.; Li, P.

    2016-12-01

    Chang'E-5 will be launched in later 2017/early 2018 using a new generation rocket from Wenchang satellite launch center, Hainan, China. It is a lunar sampling return mission, and it is the first time for China to carry out orbital rendezvous and docking in the Moon. How to achieve orbital rendezvous successfully in the Moon is very important in Chang'E-5 mission. Orbital rendezvous will be implemented between an orbiter and an ascender 200 km above the Moon. The ground tracking techniques include range, Doppler and VLBI, and they will be used to track the orbiter and the ascender when the ascender is about 70 km farther away from the orbiter. Later the ascender will approach the orbiter automatically. As a successful example, in Chang'E-3, the differential phase delay (delta delay) data between the rover and the lander are obtained with a random error of about 1 ps, and the relative position of the rover is determined with an accuracy of several meters by using same beam VLBI (SBI) technique. Here the application of the SBI technique for Chang'E-5 orbital rendezvous is discussed. SBI technique can be used to track the orbiter and the ascender simultaneously when they are in the same beam. Delta delay of the two probes can be derived, and the measurement accuracy is much higher than that of the traditional VLBI data because of the cancelation of common errors. Theoretically it can result in a more accurate relative orbit between the two probes. In the simulation, different strategies are discussed to analyze the contribution of SBI data to the orbit accuracy improvement especially relative orbit between the orbiter and ascender. The simulation results show that the relative position accuracy of the orbiter and ascender can reach about 1 m with delta delay data of 10 ps.

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

    Science.gov (United States)

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

    2018-04-01

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

  18. Analysis of the orbit errors in the CERN accelerators using model simulation

    International Nuclear Information System (INIS)

    Lee, M.; Kleban, S.; Clearwater, S.

    1987-09-01

    This paper will describe the use of the PLUS program to find various types of machine and beam errors such as, quadrupole strength, dipole strength, beam position monitors (BPMs), energy profile, and beam launch. We refer to this procedure as the GOLD (Generic Orbit and Lattice Debugger) Method which is a general technique that can be applied to analysis of errors in storage rings and transport lines. One useful feature of the Method is that it analyzes segments of a machine at a time so that the application and efficiency is independent of the size of the overall machine. Because the techniques are the same for all the types of problems it solves, the user need learn only how to find one type of error in order to use the program

  19. TCP/IP Interface for the Satellite Orbit Analysis Program (SOAP)

    Science.gov (United States)

    Carnright, Robert; Stodden, David; Coggi, John

    2009-01-01

    The Transmission Control Protocol/ Internet protocol (TCP/IP) interface for the Satellite Orbit Analysis Program (SOAP) provides the means for the software to establish real-time interfaces with other software. Such interfaces can operate between two programs, either on the same computer or on different computers joined by a network. The SOAP TCP/IP module employs a client/server interface where SOAP is the server and other applications can be clients. Real-time interfaces between software offer a number of advantages over embedding all of the common functionality within a single program. One advantage is that they allow each program to divide the computation labor between processors or computers running the separate applications. Secondly, each program can be allowed to provide its own expertise domain with other programs able to use this expertise.

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

    Directory of Open Access Journals (Sweden)

    Behnam Ghoddous

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

  1. Cohesive Laws and Progressive Damage Analysis of Composite Bonded Joints, a Combined Numerical/Experimental Approach

    Science.gov (United States)

    Girolamo, Donato; Davila, Carlos G.; Leone, Frank A.; Lin, Shih-Yung

    2015-01-01

    The results of an experimental/numerical campaign aimed to develop progressive damage analysis (PDA) tools for predicting the strength of a composite bonded joint under tensile loads are presented. The PDA is based on continuum damage mechanics (CDM) to account for intralaminar damage, and cohesive laws to account for interlaminar and adhesive damage. The adhesive response is characterized using standard fracture specimens and digital image correlation (DIC). The displacement fields measured by DIC are used to calculate the J-integrals, from which the associated cohesive laws of the structural adhesive can be derived. A finite element model of a sandwich conventional splice joint (CSJ) under tensile loads was developed. The simulations, in agreement with experimental tests, indicate that the model is capable of predicting the interactions of damage modes that lead to the failure of the joint.

  2. ADVANCED 3D LASER MICROSCOPY FOR MEASUREMENTS AND ANALYSIS OF VITRIFIED BONDED ABRASIVE TOOLS

    Directory of Open Access Journals (Sweden)

    WOJCIECH KAPLONEK

    2012-12-01

    Full Text Available In many applications, when a precise non-contact assessment of an abrasive tools’ surface is required, alternative measurement methods are often used. Their use offers numerous advantages (referential method as they introduce new qualities into routinely realized measurements. Over the past few years there has been a dynamic increase in the interest for using new types of classical confocal microscopy. These new types are often defined as 3D laser microscopy. This paper presents select aspects of one such method’s application – confocal laser scanning microscopy – for diagnostic analysis of abrasive tools. In addition this paper also looks at the basis for operation, the origins and the development of this measurement technique.The experimental part of this paper presents the select results of tests carried out on grinding wheel active surfaces with sintered microcrystalline corundum grains SG™ bound with glass-crystalline bond. The 3D laser measuring microscopes LEXT OLS3100 and LEXT OLS4000 by Olympus were used in the experiments. Analysis of the obtained measurement data was carried out in dedicated OLS 5.0.9 and OLS4100 2.1 programs, supported by specialist TalyMap Platinum 5.0 software. The realized experiments confirmed the possibility of using the offered measurement method. This concerns both the assessment of grinding wheel active surfaces and their defects, as well as the internal structures of the tools (grain-bond connections. The method presented is an interesting alternative to the typical methods used in the diagnostics of abrasive tools.

  3. The study of forms of bonding marshmallow moisture with different composition by method of thermal analysis

    Directory of Open Access Journals (Sweden)

    G. O. Magomedov

    2017-01-01

    Full Text Available Marshmallow is a sugar confectionary product with increased sugar content and energy value because of the significant content of carbohydrates, in particular sugar-sand. The main drawback of marshmallow is the rapid process of its drying during storage due to the crystallization of sucrose and the gradual removal of moisture from the product. A method for obtaining marshmallow without sugar on the basis of high-conversion glucose syrup. In the work, experimental studies were carried out to determine the content and ratio of free and bound forms of moisture in marshmallow on the basis of sugars and on the basis of  high-conversion glucose syrup by Differential Scanning Calorimetry (DSC and Thermogravimetry (TG. To study the patterns of thermal effects on the properties of marshmallow samples, the non-isothermal analysis method and the synchronous thermal analysis instrument (TG-DTA / DSC of the STA 449 F3 Jupiter were used. In the process of thermal exposure, the samples decompose sugars and other organic compounds, as a result of which the sample weight decreases due to evaporation of moisture. The process of dehydration in a control sample of marshmallow using sugar occurs in a less wide temperature range than in a sample of marshmallow on the basis of  high-conversion glucose syrup, which indicates a greater degree of moisture bonding in the developed sample. A quantitative evaluation of the forms of moisture bonding in the samples was carried out using the experimental curves obtained by the TG method. From the temperature curves, the endothermic effects were determined, which correspond to the release of moisture with different forms and energies. Substitution of sugar for treacle in the formula of marshmallow reduces the share of free moisture and increases the safety of the product without signs of staling.

  4. A study on the bonding residual thermal stress analysis of dissimilar materials using boundary element method

    International Nuclear Information System (INIS)

    Yi, Won; Yu, Yeong Chul; Jeong, Eui Seob; Lee, Chang Ho

    1995-01-01

    It is very important to evaluate the bonding residual thermal stress in dissimilar materials such as LSI package. In this study, the bonding residual thermal stress was calculated using the boundary element method, varing with the sub-element, geometry of specimen and adhesive thickness. The present results reveal a stress singularity at the edge of the interface, therefore the bonding strength of metal/resin interface can be estimated by taking into account it.

  5. Determination of the conformation of 2-hydroxy- and 2-aminobenzoic acid dimers using 13C NMR and density functional theory/natural bond order analysis: the central importance of the carboxylic acid carbon.

    Science.gov (United States)

    Burnette, Ronald R; Weinhold, Frank

    2006-07-20

    The 13C chemical shift for the carboxylic acid carbon provides a powerful diagnostic probe to determine the preferred isomeric dimer structures of benzoic acid derivatives undergoing intra- and intermolecular H-bonding in the gas, solution and crystalline phases. We have employed hybrid density functional calculations and natural bond orbital analysis to elucidate the electronic origins of the observed 13C shieldings and their relationship to isomeric stability. We find that delocalizing interactions from the carbonyl oxygen lone pairs (nO) into vicinal carbon-oxygen and carbon-carbon antibonds (sigmaCO*,sigmaCC*) make critical contributions to the 13C shieldings, and these nO --> sigmaCO*, nO --> sigmaCC* interactions are in turn sensitive to the intramolecular interactions that dictate dimer structure and stability. The carboxyl carbon atom can thus serve as a useful detector of subtle structural and conformational features in this pharmacologically important class of carboxylic acid interactions.

  6. Autonomous orbit determination and its error analysis for deep space using X-ray pulsar

    International Nuclear Information System (INIS)

    Feng, Dongzhu; Yuan, Xiaoguang; Guo, Hehe; Wang, Xin

    2014-01-01

    Autonomous orbit determination (OD) is a complex process using filtering method to integrate observation and orbit dynamic model effectively and estimate the position and velocity of a spacecraft. As a novel technology for autonomous interplanetary OD, X-ray pulsar holds great promise for deep space exploration. The position and velocity of spacecraft should be estimated accurately during the OD process. However, under the same condition, the accuracy of OD can be greatly reduced by the error of the initial orbit value and the orbit mutation. To resolve this problem, we propose a novel OD method, which is based on the X-ray pulsar measurement and Adaptive Unscented Kalman Filter (AUKF). The accuracy of OD can be improved obviously because the AUKF estimates the orbit of spacecraft using measurement residual. During the simulation, the orbit of Phoenix Mars Lander, Deep Impact Probe, and Voyager 1 are selected. Compared with Unscented Kalman Filter (UKF) and Extended Kalman Filter (EKF), the simulation results demonstrate that the proposed OD method based on AUKF can accurately determinate the velocity and position and effectively decrease the orbit estimated errors which is caused by the orbit mutation and orbit initial errors. (authors)

  7. Genetic analysis of an orbital metastasis from a primary hepatic neuroendocrine carcinoma

    DEFF Research Database (Denmark)

    Rasmussen, Jacob Ø; von Holstein, Sarah L; Prause, Jan U

    2014-01-01

    and immunohistochemical features, and high-resolution, array-based comparative genomic hybridization demonstrated loss of one copy each of chromosomes 3 and 18, and gain of 1q both in the primary hepatic neuroendocrine carcinoma and in the orbital tumour. The orbital mass was diagnosed as a metastasis from the primary...... hepatic neuroendocrine carcinoma. Primary hepatic neuroendocrine tumours are extremely rare, and the orbit is an extremely rare location for a neuroendocrine carcinoma metastasis. This is the first reported case of an orbital metastasis with origin from a primary hepatic neuroendocrine carcinoma....

  8. Analysis of surface bond lengths reported for chemisorption on metal surfaces

    Science.gov (United States)

    Mitchell, K. A. R.

    1985-01-01

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

  9. Improving the state of the art in FEM analysis of PCCVs with bonded and unbonded prestress tendons

    Energy Technology Data Exchange (ETDEWEB)

    Jones, Christopher A., E-mail: cajone@sandia.gov [Sandia National Laboratories, PO Box 5800, MS 0744, Albuquerque, NM 87125-0744 (United States); Dameron, Robert, E-mail: rdameron@moffattnichol.com [Moffatt and Nichol, 1660 Hotel Cir N, San Diego, CA 92108 (United States); Sircar, Madhumita, E-mail: Madhumita.sircar@nrc.gov [U.S. Nuclear Regulatory Commission, Washington, DC 20555-0001 (United States)

    2015-12-15

    Highlights: • A novel method for FE modeling of bonded and unbonded tendons was developed. • Bonded and unbonded tendon models were compared for use in PCCVs. • For internal overpressurization, unbonded tendons perform slightly better. • Tendon slip and load redistribution are credited for the increased performance. - Abstract: In order to assess the structural performance of grouted prestressing systems in nuclear power containment vessels, a full containment vessel was modeled using the finite element program, ABAQUS. Both bonded (grouted) and unbonded (ungrouted) prestressing systems were modeled. Prior to simulation of grouting, both models were identical, with the prestressing stages modeled explicitly, and friction represented along the tendons. The results indicate higher peak stresses and strains in the bonded model since the tendon system is not permitted to slip and redistribute forces as the vessel deforms. Correspondingly, it is noted that the analysis predicts failure of the vessel at a lower internal pressure in the case of the bonded system. This work is an extension of a collaborative study of finite element analysis (FEA) of prestressed concrete containment vessels (PCCVs) sponsored by the United States Nuclear Regulatory Commission (USNRC) and the Atomic Energy Regulatory Board (AERB) of India. Particular emphasis was placed on advancing the state of the art in modeling tendons (Akin et al., 2013a; Heitman et al., 2014).

  10. Assessing the Credit Risk of Corporate Bonds Based on Factor Analysis and Logistic Regress Analysis Techniques: Evidence from New Energy Enterprises in China

    Directory of Open Access Journals (Sweden)

    Yuanxin Liu

    2018-05-01

    Full Text Available In recent years, new energy sources have ushered in tremendous opportunities for development. The difficulties to finance new energy enterprises (NEEs can be estimated through issuing corporate bonds. However, there are few scientific and reasonable methods to assess the credit risk of NEE bonds, which is not conducive to the healthy development of NEEs. Based on this, this paper analyzes the advantages and risks of NEEs issuing bonds and the main factors affecting the credit risk of NEE bonds, constructs a hybrid model for assessing the credit risk of NEE bonds based on factor analysis and logistic regress analysis techniques, and verifies the applicability and effectiveness of the model employing relevant data from 46 Chinese NEEs. The results show that the main factors affecting the credit risk of NEE bonds are internal factors involving the company’s profitability, solvency, operational ability, growth potential, asset structure and viability, and external factors including macroeconomic environment and energy policy support. Based on the empirical results and the exact situation of China’s NEE bonds, this article finally puts forward several targeted recommendations.

  11. Implementation of a Single-Stage-To-Orbit (SSTO) model for stability and control analysis

    Science.gov (United States)

    Ingalls, Stephen A.

    1995-07-01

    Three NASA centers: Marshall Space Flight Center (MSFC), Langley Research Center (LaRC), and Johnson Space Center (JSC) are currently involved in studying a family of single-stage- and two-stage-to-orbit (SSTO/TSTO) vehicles to serve as the next generation space transportation system (STS). A rocketed winged-body is the current focus. The configuration (WB001) is a vertically-launched, horizontally-landing system with circular cross-section. Preliminary aerodynamic data was generated by LaRC and is a combination of wind-tunnel data, empirical methods, and Aerodynamic Preliminary Analysis System-(APAS) generated values. JSC's efforts involve descent trajectory design, stability analysis, and flight control system synthesis. Analysis of WB001's static stability indicates instability in 'tuck' (C(sub mu) less than 0: Mach = 0.30, alpha greater than 3.25 deg; Mach = 0.60, alpha greater than 8.04), an unstable dihedral effects (C(sub l(beta)) greater than 0: Mach = 30,alpha less than 12 deg.; Mach = 0.60, alpha less than 10.00 deg.), and, most significantly, an unstable weathercock stability derivative, C(sub n(beta)), at all angles of attack and subsonic Mach numbers. Longitudinal trim solutions for Mach = 0.30 and 0.60 indicate flight path angle possibilities ranging from around 12 (M = 0.30) to slightly over 20 degrees at Mach = 0.60. Trim angles of attack increase from 6.24 at Mach 0.60 and 10,000 feet to 17.7 deg. at Mach 0.30, sea-level. Lateral trim was attempted for a design cross-wind of 25.0 knots. The current vehicle aerodynamic and geometric characteristics will only yield a lateral trim solution at impractical tip-fin deflections (approximately equal to 43 deg.) and bank angles (21 deg.). A study of the lateral control surfaces, tip-fin controllers for WB001, indicate increased surface area would help address these instabilities, particularly the deficiency in C(sub n(beta)), but obviously at the expense of increased vehicle weight. Growth factors of

  12. In-vitro orthodontic bond strength testing : A systematic review and meta-analysis

    NARCIS (Netherlands)

    Finnema, K.J.; Ozcan, M.; Post, W.J.; Ren, Y.J.; Dijkstra, P.U.

    INTRODUCTION: The aims of this study were to systematically review the available literature regarding in-vitro orthodontic shear bond strength testing and to analyze the influence of test conditions on bond strength. METHODS: Our data sources were Embase and Medline. Relevant studies were selected

  13. Immigrants' continuing bonds with their native culture: assimilation analysis of three interviews.

    Science.gov (United States)

    Henry, Hani M; Stiles, William B; Biran, Mia W; Mosher, James K; Brinegar, Meredith Glick; Banerjee, Prashant

    2009-06-01

    Three case studies of immigrants to the US from China, Iraq, and Mexico were used to build a theory of acculturation in immigrants by integrating the continuing bonds model, which describes mourning in bereavement with the assimilation model, which describes psychological change in psychotherapy. Participants were interviewed about the loss of their native culture and their life in the US. One participant had not fully assimilated the loss of her native culture, but used her continuing bonds with her culture as a source of solace. Another participant used his continuing bonds with his culture as a source of solace, but these bonds had become a source of conflict with the host culture. The third participant had largely assimilated the loss of his native culture such that the voices of this culture were linked via meaning bridges with the voices of the host culture, and the continuing bonds were resources that helped him in his land of immigration.

  14. Thermal stress analysis of space shuttle orbiter wing skin panel and thermal protection system

    Science.gov (United States)

    Ko, William L.; Jenkins, Jerald M.

    1987-01-01

    Preflight thermal stress analysis of the space shuttle orbiter wing skin panel and the thermal protection system (TPS) was performed. The heated skin panel analyzed was rectangular in shape and contained a small square cool region at its center. The wing skin immediately outside the cool region was found to be close to the state of elastic instability in the chordwise direction based on the conservative temperature distribution. The wing skin was found to be quite stable in the spanwise direction. The potential wing skin thermal instability was not severe enough to tear apart the strain isolation pad (SIP) layer. Also, the preflight thermal stress analysis was performed on the TPS tile under the most severe temperature gradient during the simulated reentry heating. The tensile thermal stress induced in the TPS tile was found to be much lower than the tensile strength of the TPS material. The thermal bending of the TPS tile was not severe enough to cause tearing of the SIP layer.

  15. Development and analysis of diffusion bonding techniques for LBE-cooled spallation targets

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.T., E-mail: atnelson@lanl.gov [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Hosemann, P. [University of California - Berkeley, Berkeley, CA 94720 (United States); Maloy, S.A. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2012-12-15

    Spallation sources incorporating solid targets may be driven to utilize liquid metal coolants by neutronics or temperature concerns. If tungsten is chosen as the target material, it will require cladding given its poor performance under irradiation. One option to meet this need are ferritic/martensitic stainless steel alloys. This study investigates possible diffusion bonding techniques suitable to clad tungsten targets with HT9, a high chromium stainless steel familiar to the nuclear industry. A test bonding matrix was performed to identify bonding conditions and process parameters suitable for the three material systems of interest (HT9/Ta, HT9/W, and HT9/HT9). Temperatures of 900 and 1060 Degree-Sign C were investigated along with bonding pressures of 7 and 70 MPa. A nominal soak time of 3 h was used for all tests. Three interlayers were investigated: pure nickel, Ni-6P, and vanadium. Finally, different surface preparation techniques for the tungsten were explored in order to gage their effect on the bond quality. Following joining, the bonds were characterized using an array of microscopy and micromechanical techniques to determine the resulting interface character. The nickel and NiP coatings were found to stabilize austenite at the HT9 surface during bonding, while the vanadium remained generally inert given good solubility in each of the three systems. Intermetallic formation is also a significant concern at elevated bonding temperatures as FeTa, FeW, NiTa, and NiW each rapidly form during interdiffusion. Multiple failures were observed through crack propagation parallel to the interface along the intermetallic phases. Differing contraction rates among the base materials also resulted in brittle fracture within the tungsten during cooling from bonding temperatures. Bonding performed at 900 Degree-Sign C under 70 MPa for 3 h with the inclusion of a vanadium interlayer was found to be superior of the conditions explored in this work.

  16. Optical Orbit Determination of a Geosynchronous Earth Orbit Satellite Effected by Baseline Distances between Various Ground-based Tracking Stations Ⅱ: COMS Case with Analysis of Actual Observation Data

    Directory of Open Access Journals (Sweden)

    Ju Young Son

    2015-09-01

    Full Text Available We estimated the orbit of the Communication, Ocean and Meteorological Satellite (COMS, a Geostationary Earth Orbit (GEO satellite, through data from actual optical observations using telescopes at the Sobaeksan Optical Astronomy Observatory (SOAO of the Korea Astronomy and Space Science Institute (KASI, Optical Wide field Patrol (OWL at KASI, and the Chungbuk National University Observatory (CNUO from August 1, 2014, to January 13, 2015. The astrometric data of the satellite were extracted from the World Coordinate System (WCS in the obtained images, and geometrically distorted errors were corrected. To handle the optically observed data, corrections were made for the observation time, light-travel time delay, shutter speed delay, and aberration. For final product, the sequential filter within the Orbit Determination Tool Kit (ODTK was used for orbit estimation based on the results of optical observation. In addition, a comparative analysis was conducted between the precise orbit from the ephemeris of the COMS maintained by the satellite operator and the results of orbit estimation using optical observation. The orbits estimated in simulation agree with those estimated with actual optical observation data. The error in the results using optical observation data decreased with increasing number of observatories. Our results are useful for optimizing observation data for orbit estimation.

  17. Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes

    Czech Academy of Sciences Publication Activity Database

    Cooper, D.L.; Ponec, Robert

    2013-01-01

    Roč. 113, č. 2 (2013), s. 102-111 ISSN 0020-7608 R&D Projects: GA ČR GA203/09/0118 Institutional support: RVO:67985858 Keywords : transition metal hydrides * bond formation * analysis of domain averaged Fermi holes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.166, year: 2013

  18. Shape of the orbital opening: individual characterization and analysis of variability in modern humans, Gorilla gorilla, and Pan troglodytes.

    Science.gov (United States)

    Schmittbuhl, M; Le Minor, J M; Allenbach, B; Schaaf, A

    1999-05-01

    The description of the human orbital shape is principally qualitative in the classical literature, and characterised by adjectives such as circular, rectangular or quadrangular. In order to provide a precise quantification and interpretation of this shape, a study based on automatic image analysis and Fourier analysis was carried out on 45 human skulls (30 males, 15 females), and for comparison on 61 skulls of Gorilla gorilla (40 males, 21 females), and 34 skulls of Pan troglodytes (20 males, 14 females). Sexual dimorphism in the shape of the orbital opening was not demonstrated. Its dominant morphological features could be characterized by Fourier analysis; elliptical elongation and quadrangularity were dominant morphological features of the shape of the orbital opening in the three species. Elliptical elongation was more marked in humans and Pan, whereas quadrangularity was particularly emphasized in Gorilla. An intraspecific variability of the shape of the orbital opening existed in humans, Gorilla and Pan, and seemed close in the three species. Interspecific partition between humans, Gorilla and Pan was demonstrated despite the variability observed in the three species studied. Interspecific differences between Gorilla and the Pan-humans group were principally explained by the differences in quadrangularity, and by differences in orientation of triangularity and pentagonality. Differences in the shape of the orbital opening between humans and Pan were principally explained by differences in hexagonality, and by differences in orientation of quadrangularity. A closeness of shape between some humans and some individuals in Pan and, to a lesser degree, with some individuals in Gorilla was observed, demonstrating the existence of a morphological continuum of the shape of the orbital opening in hominoids.

  19. Are neighborhood bonding and bridging social capital protective against depressive mood in old age? A multilevel analysis in Japan.

    Science.gov (United States)

    Murayama, Hiroshi; Nofuji, Yu; Matsuo, Eri; Nishi, Mariko; Taniguchi, Yu; Fujiwara, Yoshinori; Shinkai, Shoji

    2015-01-01

    While the importance of distinguishing between bonding and bridging social capital is now understood, evidence remains sparse on their contextual effects on health. We examined the associations of neighborhood bonding and bridging social capital with depressive mood among older Japanese. A questionnaire survey of all community residents aged 65 and older in the city of Yabu, Hyogo Prefecture, Japan was conducted in July and August 2012. Bonding and bridging social capital were assessed by evaluating individual homogeneous and heterogeneous social networks in relation to age, gender, and socioeconomic status. Individual responses in each neighborhood were aggregated to create an index of neighborhood-level bonding/bridging social capital. Odds ratios (ORs) and 95% confidence intervals (CIs) were calculated to evaluate the associations of such social capital with depressive mood using multilevel binomial logistic regression analysis. Of the 7271 questionnaires distributed, 6416 were analyzed (covering 152 administrative neighborhoods). Approximately 56.8% of respondents were women, and the mean age was 76.2 ± 7.1 years. Neighborhood-level bonding social capital was inversely associated with depressive mood (OR = 0.84, 95% CI = 0.75-0.94), but neighborhood-level bridging social capital was not. Gender-stratified analysis revealed that neighborhood-level bonding social capital was inversely associated with depressive mood in both genders (OR = 0.83, 95% CI = 0.72-0.96 for men; OR = 0.85, 95% CI = 0.72-0.99 for women), while neighborhood-level bridging social capital was positively associated with depressive mood in women (OR = 1.15, 95% CI = 1.00-1.34). There was also a significant interaction between individual- and neighborhood-level bonding social capital, indicating that people with a weaker homogeneous network and living in a neighborhood with weaker bonding social capital were more likely to have depressive mood. Our results suggest that neighborhood social

  20. Orbiter/carrier separation for the ALT free flight no. 1 reference trajectories. Mission planning, mission analysis and software formulation

    Science.gov (United States)

    Glenn, G. M.

    1976-01-01

    Details of the generation of the separation trajectories are discussed. The analysis culminated in definition of separation trajectories between physical separation and orbiter/carrier vortex clearance. Specifications, assumptions and analytical approach used to generate the separation trajectories are presented. Results of the analytical approach are evaluated. Conclusions and recommendations are summarized. Supporting references are listed.

  1. Space-based solar power conversion and delivery systems study. Volume 2: Engineering analysis of orbital systems

    Science.gov (United States)

    1976-01-01

    Program plans, schedules, and costs are determined for a synchronous orbit-based power generation and relay system. Requirements for the satellite solar power station (SSPS) and the power relay satellite (PRS) are explored. Engineering analysis of large solar arrays, flight mechanics and control, transportation, assembly and maintenance, and microwave transmission are included.

  2. The determinants of bond angle variability in protein/peptide backbones: A comprehensive statistical/quantum mechanics analysis.

    Science.gov (United States)

    Improta, Roberto; Vitagliano, Luigi; Esposito, Luciana

    2015-11-01

    The elucidation of the mutual influence between peptide bond geometry and local conformation has important implications for protein structure refinement, validation, and prediction. To gain insights into the structural determinants and the energetic contributions associated with protein/peptide backbone plasticity, we here report an extensive analysis of the variability of the peptide bond angles by combining statistical analyses of protein structures and quantum mechanics calculations on small model peptide systems. Our analyses demonstrate that all the backbone bond angles strongly depend on the peptide conformation and unveil the existence of regular trends as function of ψ and/or φ. The excellent agreement of the quantum mechanics calculations with the statistical surveys of protein structures validates the computational scheme here employed and demonstrates that the valence geometry of protein/peptide backbone is primarily dictated by local interactions. Notably, for the first time we show that the position of the H(α) hydrogen atom, which is an important parameter in NMR structural studies, is also dependent on the local conformation. Most of the trends observed may be satisfactorily explained by invoking steric repulsive interactions; in some specific cases the valence bond variability is also influenced by hydrogen-bond like interactions. Moreover, we can provide a reliable estimate of the energies involved in the interplay between geometry and conformations. © 2015 Wiley Periodicals, Inc.

  3. On-Orbit Solar Dynamics Observatory (SDO) Star Tracker Warm Pixel Analysis

    Science.gov (United States)

    Felikson, Denis; Ekinci, Matthew; Hashmall, Joseph A.; Vess, Melissa

    2011-01-01

    This paper describes the process of identification and analysis of warm pixels in two autonomous star trackers on the Solar Dynamics Observatory (SDO) mission. A brief description of the mission orbit and attitude regimes is discussed and pertinent star tracker hardware specifications are given. Warm pixels are defined and the Quality Index parameter is introduced, which can be explained qualitatively as a manifestation of a possible warm pixel event. A description of the algorithm used to identify warm pixel candidates is given. Finally, analysis of dumps of on-orbit star tracker charge coupled devices (CCD) images is presented and an operational plan going forward is discussed. SDO, launched on February 11, 2010, is operated from the NASA Goddard Space Flight Center (GSFC). SDO is in a geosynchronous orbit with a 28.5 inclination. The nominal mission attitude points the spacecraft X-axis at the Sun, with the spacecraft Z-axis roughly aligned with the Solar North Pole. The spacecraft Y-axis completes the triad. In attitude, SDO moves approximately 0.04 per hour, mostly about the spacecraft Z-axis. The SDO star trackers, manufactured by Galileo Avionica, project the images of stars in their 16.4deg x 16.4deg fields-of-view onto CCD detectors consisting of 512 x 512 pixels. The trackers autonomously identify the star patterns and provide an attitude estimate. Each unit is able to track up to 9 stars. Additionally, each tracker calculates a parameter called the Quality Index, which is a measure of the quality of the attitude solution. Each pixel in the CCD measures the intensity of light and a warns pixel is defined as having a measurement consistently and significantly higher than the mean background intensity level. A warns pixel should also have lower intensity than a pixel containing a star image and will not move across the field of view as the attitude changes (as would a dim star image). It should be noted that the maximum error introduced in the star tracker

  4. Orbital Disturbance Analysis due to the Lunar Gravitational Potential and Deviation Minimization through the Trajectory Control in Closed Loop

    International Nuclear Information System (INIS)

    Gonçalves, L D; Rocco, E M; De Moraes, R V

    2013-01-01

    A study evaluating the influence due to the lunar gravitational potential, modeled by spherical harmonics, on the gravity acceleration is accomplished according to the model presented in Konopliv (2001). This model provides the components x, y and z for the gravity acceleration at each moment of time along the artificial satellite orbit and it enables to consider the spherical harmonic degree and order up to100. Through a comparison between the gravity acceleration from a central field and the gravity acceleration provided by Konopliv's model, it is obtained the disturbing velocity increment applied to the vehicle. Then, through the inverse problem, the Keplerian elements of perturbed orbit of the satellite are calculated allowing the orbital motion analysis. Transfer maneuvers and orbital correction of lunar satellites are simulated considering the disturbance due to non-uniform gravitational potential of the Moon, utilizing continuous thrust and trajectory control in closed loop. The simulations are performed using the Spacecraft Trajectory Simulator-STRS, Rocco (2008), which evaluate the behavior of the orbital elements, fuel consumption and thrust applied to the satellite over the time

  5. Fine pitch thermosonic wire bonding: analysis of state-of-the-art manufacturing capability

    Science.gov (United States)

    Cavasin, Daniel

    1995-09-01

    A comprehensive process characterization was performed at the Motorola plastic package assembly site in Selangor, Malaysia, to document the current fine pitch wire bond process capability, using state-of-the-art equipment, in an actual manufacturing environment. Two machines, representing the latest technology from two separate manufacturers, were operated one shift per day for five days, bonding a 132 lead Plastic Quad Flat Pack. Using a test device specifically designed for fine pitch wire bonding, the bonding programs were alternated between 107 micrometers and 92 micrometers pad pitch, running each pitch for a total of 1600 units per machine. Wire, capillary type, and related materials were standardized and commercially available. A video metrology measurement system, with a demonstrated six sigma repeatability band width of 0.51 micrometers , was utilized to measure the bonded units for bond dimensions and placement. Standard Quality Assurance (QA) metrics were also performed. Results indicate that state-of-the-art thermosonic wire bonding can achieve acceptable assembly yields at these fine pad pitches.

  6. In vitro analysis of shear bond strength and adhesive remnant index of different metal brackets

    Directory of Open Access Journals (Sweden)

    Fernanda de Souza Henkin

    Full Text Available ABSTRACT Introduction: There is a great variety of orthodontic brackets in the Brazilian market, and constantly evaluating them is critical for professionals to know their properties, so as to be able to choose which product best suits their clinical practice. Objectives: To evaluate the bond strength and the adhesive remnant index (ARI of different brands of metal brackets. Material and Methods: A total of 105 bovine incisors were used, and brackets of different brands were bonded to teeth. Seven different bracket brands were tested (MorelliTM, American OrthodonticsTM, TP OrthodonticsTM, Abzil-3MTM, OrthometricTM, TecnidentTM and UNIDENTM. Twenty-four hours after bonding, shear bond strength test was performed; and after debonding, the ARI was determined by using an optical microscope at a 10-fold increase. Results: Mean shear bond strength values ranged from 3.845 ± 3.997 (MorelliTM to 9.871 ± 5.106 MPa (TecnidentTM. The majority of the ARI index scores was 0 and 1. Conclusion: Among the evaluated brackets, the one with the lowest mean shear bond strength values was MorelliTM. General evaluation of groups indicated that a greater number of bond failure occurred at the enamel/adhesive interface.

  7. In vitro analysis of shear bond strength and adhesive remnant index of different metal brackets

    Science.gov (United States)

    Henkin, Fernanda de Souza; de Macêdo, Érika de Oliveira Dias; Santos, Karoline da Silva; Schwarzbach, Marília; Samuel, Susana Maria Werner; Mundstock, Karina Santos

    2016-01-01

    ABSTRACT Introduction: There is a great variety of orthodontic brackets in the Brazilian market, and constantly evaluating them is critical for professionals to know their properties, so as to be able to choose which product best suits their clinical practice. Objectives: To evaluate the bond strength and the adhesive remnant index (ARI) of different brands of metal brackets. Material and Methods: A total of 105 bovine incisors were used, and brackets of different brands were bonded to teeth. Seven different bracket brands were tested (MorelliTM, American OrthodonticsTM, TP OrthodonticsTM, Abzil-3MTM, OrthometricTM, TecnidentTM and UNIDENTM). Twenty-four hours after bonding, shear bond strength test was performed; and after debonding, the ARI was determined by using an optical microscope at a 10-fold increase. Results: Mean shear bond strength values ranged from 3.845 ± 3.997 (MorelliTM) to 9.871 ± 5.106 MPa (TecnidentTM). The majority of the ARI index scores was 0 and 1. Conclusion: Among the evaluated brackets, the one with the lowest mean shear bond strength values was MorelliTM. General evaluation of groups indicated that a greater number of bond failure occurred at the enamel/adhesive interface. PMID:28125142

  8. Ultrastructural Analysis and Long-term Evaluation of Composite-Zirconia Bond Strength.

    Science.gov (United States)

    Aboushelib, Moustafa N; Ragab, Hala; Arnaot, Mohamed

    2018-01-01

    To evaluate the influence of different aging techniques on zirconia-composite microtensile bond strength using different surface treatments over a 5-year follow-up period. Zirconia disks received three surface treatments: airborne-particle abrasion with 50-μm aluminum oxide particles, selective infiltration etching (SIE), or fusion sputtering (FS). The specimens were bonded to pre-aged composite disks using a composite cement containing phosphate monomers (Panavia F2.0). Bonded specimens were sectioned into microbars (1 x 1 x 6 mm) using a precision cutting machine, and all microbars received thermocycling (15,000 cycles between 5°C and 55°C). Initial microtensile bond strength was evaluated, and the test was repeated after storage in the following media for five years (artificial saliva, 20% ethanol, 5% NaOH, 4% acetic acid, and 5% phosphoric acid). The test was repeated every 12 months for 5 years. Scanning electron microscopic images were used to analyze the zirconia-composite interface. A repeated measures ANOVA and Bonferroni post-hoc tests were used to analyze the data (n = 20, α = 0.05). Significantly higher microtensile bond strength was observed for SIE compared to fusion sputtering and airborne particle abrasion. Five years of artificial aging resulted in significant reduction of zirconia-composite bond strength for all tested specimens. Zirconia-composite bond strength was more sensitive to storage in sodium hydroxide and phosphoric acid, while it was least affected when stored under saliva. These changes were related to the mechanism of ultra-structural interaction between surface treatment and adhesive, as deterioration of the hybrid layer (composite-infiltrated ceramic) was responsible for bond degeneration. Zirconia-composite bond strength was influenced by 5 years of artificial aging.

  9. Lunar Reconnaissance Orbiter K-Band (26 GHz) Signal Analysis: Initial Study Results

    Science.gov (United States)

    Morabito, D. D.; Heckman, D.

    2017-11-01

    Lower frequency telemetry bands are becoming more limited in bandwidth due to increased competition between flight projects and other entities. Higher frequency bands offer significantly more bandwidth and hence the prospect of much higher data rates. Future or prospective flight projects considering higher frequency bands such as Ka-band (32 GHz) for deep-space and K-band (26 GHz) for near-Earth telemetry links are interested in past flight experience with available received data at these frequencies. Given that there is increased degradation due to the atmosphere at these higher frequencies, there is an effort to retrieve flight data of received signal strength to analyze performance under a variety of factors. Such factors include elevation angle, season, and atmospheric conditions. This article reports on the analysis findings of over 10 million observations of received signal strength of the Lunar Reconnaissance Orbiter (LRO) spacecraft collected between 2014 and 2017. We analyzed these data to characterize link performance over a wide range of weather conditions, season, and as a function of elevation angle. Based on this analysis, we have confirmed the safety of using a 3-dB margin for preflight planning purposes. These results suggest that a 3-dB margin with respect to adverse conditions will ensure a 98 to 99 percent data return under 95 percent weather conditions at 26 GHz (K-band), thus confirming expectations from link budget predictions. The results suggest that this margin should be applicable for all elevation angles above 10 deg. Thus, missions that have sufficient power for their desired data rates may opt to use 10 deg as their minimum elevation angle. Limitations of this study include climate variability and the fact that the observations require removal of hotbody noise in order to perform an adequate cumulative distribution function (CDF) analysis, which is planned for a future comprehensive study. Flight projects may use other link margins

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

    Science.gov (United States)

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

    2004-01-01

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

  11. A Multidisciplinary Performance Analysis of a Lifting-Body Single-Stage-to-Orbit Vehicle

    Science.gov (United States)

    Tartabini, Paul V.; Lepsch, Roger A.; Korte, J. J.; Wurster, Kathryn E.

    2000-01-01

    Lockheed Martin Skunk Works (LMSW) is currently developing a single-stage-to-orbit reusable launch vehicle called VentureStar(TM) A team at NASA Langley Research Center participated with LMSW in the screening and evaluation of a number of early VentureStar(TM) configurations. The performance analyses that supported these initial studies were conducted to assess the effect of a lifting body shape, linear aerospike engine and metallic thermal protection system (TPS) on the weight and performance of the vehicle. These performance studies were performed in a multidisciplinary fashion that indirectly linked the trajectory optimization with weight estimation and aerothermal analysis tools. This approach was necessary to develop optimized ascent and entry trajectories that met all vehicle design constraints. Significant improvements in ascent performance were achieved when the vehicle flew a lifting trajectory and varied the engine mixture ratio during flight. Also, a considerable reduction in empty weight was possible by adjusting the total oxidizer-to-fuel and liftoff thrust-to-weight ratios. However, the optimal ascent flight profile had to be altered to ensure that the vehicle could be trimmed in pitch using only the flow diverting capability of the aerospike engine. Likewise, the optimal entry trajectory had to be tailored to meet TPS heating rate and transition constraints while satisfying a crossrange requirement.

  12. Evaluation and analysis of real-time precise orbits and clocks products from different IGS analysis centers

    Science.gov (United States)

    Zhang, Liang; Yang, Hongzhou; Gao, Yang; Yao, Yibin; Xu, Chaoqian

    2018-06-01

    To meet the increasing demands from the real-time Precise Point Positioning (PPP) users, the real-time satellite orbit and clock products are generated by different International GNSS Service (IGS) real-time analysis centers and can be publicly received through the Internet. Based on different data sources and processing strategies, the real-time products from different analysis centers therefore differ in availability and accuracy. The main objective of this paper is to evaluate availability and accuracy of different real-time products and their effects on real-time PPP. A total of nine commonly used Real-Time Service (RTS) products, namely IGS01, IGS03, CLK01, CLK15, CLK22, CLK52, CLK70, CLK81 and CLK90, will be evaluated in this paper. Because not all RTS products support multi-GNSS, only GPS products are analyzed in this paper. Firstly, the availability of all RTS products is analyzed in two levels. The first level is the epoch availability, indicating whether there is outage for that epoch. The second level is the satellite availability, which defines the available satellite number for each epoch. Then the accuracy of different RTS products is investigated on nominal accuracy and the accuracy degradation over time. Results show that Root-Mean-Square Error (RMSE) of satellite orbit ranges from 3.8 cm to 7.5 cm for different RTS products. While the mean Standard Deviations of Errors (STDE) of satellite clocks range from 1.9 cm to 5.6 cm. The modified Signal In Space Range Error (SISRE) for all products are from 1.3 cm to 5.5 cm for different RTS products. The accuracy degradation of the orbit has the linear trend for all RTS products and the satellite clock degradation depends on the satellite clock types. The Rb clocks on board of GPS IIF satellites have the smallest degradation rate of less than 3 cm over 10 min while the Cs clocks on board of GPS IIF have the largest degradation rate of more than 10 cm over 10 min. Finally, the real-time kinematic PPP is

  13. Loading Analysis of Composite Wind Turbine Blade for Fatigue Life Prediction of Adhesively Bonded Root Joint

    Science.gov (United States)

    Salimi-Majd, Davood; Azimzadeh, Vahid; Mohammadi, Bijan

    2015-06-01

    Nowadays wind energy is widely used as a non-polluting cost-effective renewable energy resource. During the lifetime of a composite wind turbine which is about 20 years, the rotor blades are subjected to different cyclic loads such as aerodynamics, centrifugal and gravitational forces. These loading conditions, cause to fatigue failure of the blade at the adhesively bonded root joint, where the highest bending moments will occur and consequently, is the most critical zone of the blade. So it is important to estimate the fatigue life of the root joint. The cohesive zone model is one of the best methods for prediction of initiation and propagation of debonding at the root joint. The advantage of this method is the possibility of modeling the debonding without any requirement to the remeshing. However in order to use this approach, it is necessary to analyze the cyclic loading condition at the root joint. For this purpose after implementing a cohesive interface element in the Ansys finite element software, one blade of a horizontal axis wind turbine with 46 m rotor diameter was modelled in full scale. Then after applying loads on the blade under different condition of the blade in a full rotation, the critical condition of the blade is obtained based on the delamination index and also the load ratio on the root joint in fatigue cycles is calculated. These data are the inputs for fatigue damage growth analysis of the root joint by using CZM approach that will be investigated in future work.

  14. Formation flying for electric sails in displaced orbits. Part I: Geometrical analysis

    Science.gov (United States)

    Wang, Wei; Mengali, Giovanni; Quarta, Alessandro A.; Yuan, Jianping

    2017-09-01

    We present a geometrical methodology for analyzing the formation flying of electric solar wind sail based spacecraft that operate in heliocentric, elliptic, displaced orbits. The spacecraft orbit is maintained by adjusting its propulsive acceleration modulus, whose value is estimated using a thrust model that takes into account a variation of the propulsive performance with the sail attitude. The properties of the relative motion of the spacecraft are studied in detail and a geometrical solution is obtained in terms of relative displaced orbital elements, assumed to be small quantities. In particular, for the small eccentricity case (i.e. for a near-circular displaced orbit), the bounds characterized by the extreme values of relative distances are analytically calculated, thus providing an useful mathematical tool for preliminary design of the spacecraft formation structure.

  15. Analysis of Halogen and Other σ-Hole Bonds in Crystals

    Directory of Open Access Journals (Sweden)

    Peter Politzer

    2018-01-01

    Full Text Available Schneider has observed that [1]: “ . . . the chemistry of the last century was largely the chemistry of covalent bonding, whereas that of the present century is more likely to be the chemistry of noncovalent binding.”[...

  16. Multipole error analysis using local 3-bump orbit data in Fermilab Recycler

    International Nuclear Information System (INIS)

    Yang, M.J.; Xiao, M.

    2005-01-01

    The magnetic harmonic errors of the Fermilab Recycler ring were examined using circulating beam data taken with closed local orbit bumps. Data was first parsed into harmonic orbits of first, second, and third order. Each of which was analyzed for sources of magnetic errors of corresponding order. This study was made possible only with the incredible resolution of a new BPM system that was commissioned after June of 2003

  17. Post-operative cyst and orbital walls. A CT image analysis

    Energy Technology Data Exchange (ETDEWEB)

    Fukuta, Masahiro (Takeda General Hospital, Aizuwakamatsu, Fukushima (Japan)); Iinuma, Toshitaka

    1989-07-01

    A set of coronal CT images obtained by 118 sides (109 cases) of post-operative cysts of maxilla, seen from 1982 to 1988, was analyzed as to the orbital wall affections. Coronal images were grouped into five consecutive planes, i.e. the first plane being the one which is 5 mm posterior to the nasion, and the other planes in successive orders each being 5 mm apart. The orbital walls were classified into inferior, medial, and transition of these two. The orbital wall affections were classified into dehiscence, thinned-out (less than 1 mm), and normal. The orbital signs and symptoms (epiphora, pain, asthenopia, visual loss, diplopia, and exophthalmos) were analyzed based upon the questionnaires by patients. The inferior wall affections (dehiscence and thinned-out) were seen most often (57%) at the third plane (2 cm posterior to the nasion). The orbital signs and symptoms in general were seen in half of the cases of which 20% were of grave (visual loss, diplopia and exophthalmos). These signs and symptoms were the more often, the more anterior the site of affections located. Grave signs and symptoms were seen at 2 to 2.5 cm posterior to the nasion when the orbital floor was affected and the inferior rectus were either pushed up or in direct contact with the cysts. (author).

  18. Oxygen atom transfer reactions from Mimoun complexes to sulfides and sulfoxides. A bonding evolution theory analysis.

    Science.gov (United States)

    González-Navarrete, Patricio; Sensato, Fabricio R; Andrés, Juan; Longo, Elson

    2014-08-07

    In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function (ELF) and Thom's catastrophe theory (CT) provides a powerful tool to analyze the evolution of chemical events along a reaction pathway. The progress of the reaction has been monitored by structural stability domains from ELF topology while the changes between them are controlled by turning points derived from CT which reveal that the reaction mechanism can be separated in several steps: first, a rupture of the peroxo O1-O2 bond, then a rearrangement of lone pairs of the sulfur atom occurs and subsequently the formation of S-O1 bond. The OAT process involving the oxidation of sulfides and sulfoxides is found to be an asynchronous process where O1-O2 bond breaking and S-O1 bond formation processes do not occur simultaneously. Nucleophilic/electrophilic characters of both dimethyl sulfide and dimethyl sulfoxide, respectively, are sufficiently described by our results, which hold the key to unprecedented insight into the mapping of electrons that compose the bonds while the bonds change.

  19. Small-Body Extensions for the Satellite Orbit Analysis Program (SOAP)

    Science.gov (United States)

    Carnright, Robert; Stodden, David; Coggi, John

    2008-01-01

    An extension to the SOAP software allows users to work with tri-axial ellipsoid-based representations of planetary bodies, primarily for working with small, natural satellites, asteroids, and comets. SOAP is a widely used tool for the visualization and analysis of space missions. The small body extension provides the same visualization and analysis constructs for use with small bodies. These constructs allow the user to characterize satellite path and instrument cover information for small bodies in both 3D display and numerical output formats. Tri-axial ellipsoids are geometric shapes the diameters of which are different in each of three principal x, y, and z dimensions. This construct provides a better approximation than using spheres or oblate spheroids (ellipsoids comprising two common equatorial diameters as a distinct polar diameter). However, the tri-axial ellipsoid is considerably more difficult to work with from a modeling perspective. In addition, the SOAP small-body extensions allow the user to actually employ a plate model for highly irregular surfaces. Both tri-axial ellipsoids and plate models can be assigned to coordinate frames, thus allowing for the modeling of arbitrary changes to body orientation. A variety of features have been extended to support tri-axial ellipsoids, including the computation and display of the spacecraft sub-orbital point, ground trace, instrument footprints, and swathes. Displays of 3D instrument volumes can be shown interacting with the ellipsoids. Longitude/latitude grids, contour plots, and texture maps can be displayed on the ellipsoids using a variety of projections. The distance along an arbitrary line of sight can be computed between the spacecraft and the ellipsoid, and the coordinates of that intersection can be plotted as a function of time. The small-body extension supports the same visual and analytical constructs that are supported for spheres and oblate spheroids in SOAP making the implementation of the more

  20. Vector correlation analysis for inelastic and reactive collisions between partners possessing spin and orbital angular momentum.

    Science.gov (United States)

    Balint-Kurti, Gabriel G; Vasyutinskii, Oleg S

    2009-12-31

    A general reactive collision of the type A + B --> C + D is considered where both the collision partners (A and B) or the products (C and D) may possess internal, i.e., spin, orbital or rotational, angular momenta. Compact expressions are derived using a rigorous quantum mechanical analysis for the angular momentum anisotropy of either of the products (C or D) arising from an initially polarized distribution of the reactant angular momentum. The angular momentum distribution of the product is expressed in terms of canonical spherical tensors multiplied by anisotropy-transforming coefficients c(K(i)q(k))(K)(K(r),L). These coefficients act as transformation coefficients between the angular momentum anisotropy of the reactants and that of the product. They are independent of scattering angle but depend on the details of the scattering dynamics. The relationship between the coefficients c(K(i)q(k))(K)(K(r),L) and the body-fixed scattering S matrix is given and the methodology for the quantum mechanical calculation of the anisotropy-transforming coefficients is clearly laid out. The anisotropy-transforming coefficients are amenable to direct experimental measurement in a similar manner to vector correlation and alignment parameters in photodissociation processes. A key aspect of the theory is the use of projections of both reactant and product angular momenta onto the product recoil vector direction. An important new conservation rule is revealed through the analysis, namely that if the state multipole for reactant angular momentum distribution has a projection q(k) onto the product recoil vector the state multipoles for the product angular momentum distribution all have this same projection. Expressions are also presented for the distribution of the product angular momentum when its components are evaluated relative to the space-fixed Z-axis. Notes with detailed derivations of all the formulas are available as Supporting Information.

  1. Seawifs Technical Report Series. Volume 2: Analysis of Orbit Selection for Seawifs: Ascending Versus Descending Node

    Science.gov (United States)

    Hooker, Stanford B. (Editor); Firestone, Elaine R. (Editor); Gregg, Watson W.

    1992-01-01

    Due to range safety considerations, the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) ocean color instrument may be required to be launched into a near-noon descending node, as opposed to the ascending node used by the predecessor sensor, the Coastal Zone Color Scanner (CZCS). The relative importance of ascending versus descending near-noon orbits was assessed here to determine if descending node will meet the scientific requirements of SeaWiFS. Analyses focused on ground coverage, local times of coverage, solar and viewing geometries (zenith and azimuth angles), and sun glint. Differences were found in the areas covered by individual orbits, but were not important when taken over a 16 day repeat time. Local time of coverage was also different: for ascending node orbits the Northern Hemisphere was observed in the morning and the Southern Hemisphere in the afternoon, while for descending node orbits the Northern Hemisphere was observed in the afternoon and the Southern in the morning. There were substantial differences in solar azimuth and spacecraft azimuth angles both at equinox and at the Northern Hemisphere summer solstice. Negligible differences in solar and spacecraft zenith angles, relative azimuth angles, and sun glint were obtained at the equinox. However, large differences were found in solar zenith angles, relative azimuths, and sun glint for the solstice. These differences appeared to compensate across the scan, however, an increase in sun glint in descending node over that in ascending node on the western part of the scan was compensated by a decrease on the eastern part of the scan. Thus, no advantage or disadvantage could be conferred upon either ascending node or descending node for noon orbits. Analyses were also performed for ascending and descending node orbits that deviated from a noon equator crossing time. For ascending node, afternoon orbits produced the lowest mean solar zenith angles in the Northern Hemisphere, and morning orbits produced

  2. Analysis of the volumetric relationship among human ocular, orbital and fronto-occipital cortical morphology

    Science.gov (United States)

    Masters, Michael; Bruner, Emiliano; Queer, Sarah; Traynor, Sarah; Senjem, Jess

    2015-01-01

    Recent research on the visual system has focused on investigating the relationship among eye (ocular), orbital, and visual cortical anatomy in humans. This issue is relevant in evolutionary and medical fields. In terms of evolution, only in modern humans and Neandertals are the orbits positioned beneath the frontal lobes, with consequent structural constraints. In terms of medicine, such constraints can be associated with minor deformation of the eye, vision defects, and patterns of integration among these features, and in association with the frontal lobes, are important to consider in reconstructive surgery. Further study is therefore necessary to establish how these variables are related, and to what extent ocular size is associated with orbital and cerebral cortical volumes. Relationships among these anatomical components were investigated using magnetic resonance images from a large sample of 83 individuals, which also included each subject’s body height, age, sex, and uncorrected visual acuity score. Occipital and frontal gyri volumes were calculated using two different cortical parcellation tools in order to provide a better understanding of how the eye and orbit vary in relation to visual cortical gyri, and frontal cortical gyri which are not directly related to visual processing. Results indicated that ocular and orbital volumes were weakly correlated, and that eye volume explains only a small proportion of the variance in orbital volume. Ocular and orbital volumes were also found to be equally and, in most cases, more highly correlated with five frontal lobe gyri than with occipital lobe gyri associated with V1, V2, and V3 of the visual cortex. Additionally, after accounting for age and sex variation, the relationship between ocular and total visual cortical volume was no longer statistically significant, but remained significantly related to total frontal lobe volume. The relationship between orbital and visual cortical volumes remained significant for

  3. Analysis of the volumetric relationship among human ocular, orbital and fronto-occipital cortical morphology.

    Science.gov (United States)

    Masters, Michael; Bruner, Emiliano; Queer, Sarah; Traynor, Sarah; Senjem, Jess

    2015-10-01

    Recent research on the visual system has focused on investigating the relationship among eye (ocular), orbital, and visual cortical anatomy in humans. This issue is relevant in evolutionary and medical fields. In terms of evolution, only in modern humans and Neandertals are the orbits positioned beneath the frontal lobes, with consequent structural constraints. In terms of medicine, such constraints can be associated with minor deformation of the eye, vision defects, and patterns of integration among these features, and in association with the frontal lobes, are important to consider in reconstructive surgery. Further study is therefore necessary to establish how these variables are related, and to what extent ocular size is associated with orbital and cerebral cortical volumes. Relationships among these anatomical components were investigated using magnetic resonance images from a large sample of 83 individuals, which also included each subject's body height, age, sex, and uncorrected visual acuity score. Occipital and frontal gyri volumes were calculated using two different cortical parcellation tools in order to provide a better understanding of how the eye and orbit vary in relation to visual cortical gyri, and frontal cortical gyri which are not directly related to visual processing. Results indicated that ocular and orbital volumes were weakly correlated, and that eye volume explains only a small proportion of the variance in orbital volume. Ocular and orbital volumes were also found to be equally and, in most cases, more highly correlated with five frontal lobe gyri than with occipital lobe gyri associated with V1, V2, and V3 of the visual cortex. Additionally, after accounting for age and sex variation, the relationship between ocular and total visual cortical volume was no longer statistically significant, but remained significantly related to total frontal lobe volume. The relationship between orbital and visual cortical volumes remained significant for a

  4. Prediction of Lunar Reconnaissance Orbiter Reaction Wheel Assembly Angular Momentum Using Regression Analysis

    Science.gov (United States)

    DeHart, Russell

    2017-01-01

    This study determines the feasibility of creating a tool that can accurately predict Lunar Reconnaissance Orbiter (LRO) reaction wheel assembly (RWA) angular momentum, weeks or even months into the future. LRO is a three-axis stabilized spacecraft that was launched on June 18, 2009. While typically nadir-pointing, LRO conducts many types of slews to enable novel science collection. Momentum unloads have historically been performed approximately once every two weeks with the goal of maintaining system total angular momentum below 70 Nms; however flight experience shows the models developed before launch are overly conservative, with many momentum unloads being performed before system angular momentum surpasses 50 Nms. A more accurate model of RWA angular momentum growth would improve momentum unload scheduling and decrease the frequency of these unloads. Since some LRO instruments must be deactivated during momentum unloads and in the case of one instrument, decontaminated for 24 hours there after a decrease in the frequency of unloads increases science collection. This study develops a new model to predict LRO RWA angular momentum. Regression analysis of data from October 2014 to October 2015 was used to develop relationships between solar beta angle, slew specifications, and RWA angular momentum growth. The resulting model predicts RWA angular momentum using input solar beta angle and mission schedule data. This model was used to predict RWA angular momentum from October 2013 to October 2014. Predictions agree well with telemetry; of the 23 momentum unloads performed from October 2013 to October 2014, the mean and median magnitude of the RWA total angular momentum prediction error at the time of the momentum unloads were 3.7 and 2.7 Nms, respectively. The magnitude of the largest RWA total angular momentum prediction error was 10.6 Nms. Development of a tool that uses the models presented herein is currently underway.

  5. Experimental analysis of two-layered dissimilar metals by roll bonding

    Science.gov (United States)

    Zhao, Guanghui; Li, Yugui; Li, Juan; Huang, Qingxue; Ma, Lifeng

    2018-02-01

    Rolling reduction and base layers thickness have important implications for rolling compounding. A two-layered 304 stainless steel/Q345R low alloyed steel was roll bonded. The roll bonding was performed at the three thickness reductions of 25%, 40% and 55% with base layers of various thicknesses (Q345R). The microstructures of the composite were investigated by the ultra-deep microscope (OM) and scanning electron microscope (SEM) and Transmission electron microscope (TEM). Simultaneously, the mechanical properties of the composite were experimentally measured and the tensile fracture surfaces were observed by SEM. The interfaces were successfully bonded without any cracking or voids, which indicated a good fabrication of the 304/Q345R composite. The rolling reduction rate and thinning increase of the substrate contributed to the bonding effects appearance of the roll bonded sheet. The Cr and Ni enriched diffusion layer was formed by the interface elements diffusion. The Cr and Ni diffusion led to the formation of ˜10 μm wide Cr and Ni layers on the carbon steel side.

  6. A probabilistic analysis of the implications of instrument failures on ESA's Swarm mission for its individual satellite orbit deployments

    Science.gov (United States)

    Jackson, Andrew

    2015-07-01

    On launch, one of Swarm's absolute scalar magnetometers (ASMs) failed to function, leaving an asymmetrical arrangement of redundant spares on different spacecrafts. A decision was required concerning the deployment of individual satellites into the low-orbit pair or the higher "lonely" orbit. I analyse the probabilities for successful operation of two of the science components of the Swarm mission in terms of a classical probabilistic failure analysis, with a view to concluding a favourable assignment for the satellite with the single working ASM. I concentrate on the following two science aspects: the east-west gradiometer aspect of the lower pair of satellites and the constellation aspect, which requires a working ASM in each of the two orbital planes. I use the so-called "expert solicitation" probabilities for instrument failure solicited from Mission Advisory Group (MAG) members. My conclusion from the analysis is that it is better to have redundancy of ASMs in the lonely satellite orbit. Although the opposite scenario, having redundancy (and thus four ASMs) in the lower orbit, increases the chance of a working gradiometer late in the mission; it does so at the expense of a likely constellation. Although the results are presented based on actual MAG members' probabilities, the results are rather generic, excepting the case when the probability of individual ASM failure is very small; in this case, any arrangement will ensure a successful mission since there is essentially no failure expected at all. Since the very design of the lower pair is to enable common mode rejection of external signals, it is likely that its work can be successfully achieved during the first 5 years of the mission.

  7. Bond Issues.

    Science.gov (United States)

    Pollack, Rachel H.

    2000-01-01

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

  8. Near-infrared analysis of hydrogen-bonding in glass- and rubber-state amorphous saccharide solids.

    Science.gov (United States)

    Izutsu, Ken-ichi; Hiyama, Yukio; Yomota, Chikako; Kawanishi, Toru

    2009-01-01

    Near-infrared (NIR) spectroscopic analysis of noncrystalline polyols and saccharides (e.g., glycerol, sorbitol, maltitol, glucose, sucrose, maltose) was performed at different temperatures (30-80 degrees C) to elucidate the effect of glass transition on molecular interaction. Transmission NIR spectra (4,000-12,000 cm(-1)) of the liquids and cooled-melt amorphous solids showed broad absorption bands that indicate random configuration of molecules. Heating of the samples decreased an intermolecular hydrogen-bonding OH vibration band intensity (6,200-6,500 cm(-1)) with a concomitant increase in a free and intramolecular hydrogen-bonding OH group band (6,600-7,100 cm(-1)). Large reduction of the intermolecular hydrogen-bonding band intensity at temperatures above the glass transition (T(g)) of the individual solids should explain the higher molecular mobility and lower viscosity in the rubber state. Mixing of the polyols with a high T(g) saccharide (maltose) or an inorganic salt (sodium tetraborate) shifted both the glass transition and the inflection point of the hydrogen-bonding band intensity to higher temperatures. The implications of these results for pharmaceutical formulation design and process monitoring (PAT) are discussed.

  9. Baseline Design and Performance Analysis of Laser Altimeter for Korean Lunar Orbiter

    Directory of Open Access Journals (Sweden)

    Hyung-Chul Lim

    2016-09-01

    Full Text Available Korea’s lunar exploration project includes the launching of an orbiter, a lander (including a rover, and an experimental orbiter (referred to as a lunar pathfinder. Laser altimeters have played an important scientific role in lunar, planetary, and asteroid exploration missions since their first use in 1971 onboard the Apollo 15 mission to the Moon. In this study, a laser altimeter was proposed as a scientific instrument for the Korean lunar orbiter, which will be launched by 2020, to study the global topography of the surface of the Moon and its gravitational field and to support other payloads such as a terrain mapping camera or spectral imager. This study presents the baseline design and performance model for the proposed laser altimeter. Additionally, the study discusses the expected performance based on numerical simulation results. The simulation results indicate that the design of system parameters satisfies performance requirements with respect to detection probability and range error even under unfavorable conditions.

  10. Intramolecular hydrogen bonding in malonaldehyde and its radical analogues.

    Science.gov (United States)

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

    2017-09-28

    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 .

  11. Analysis of the physical properties of trehalose-water-lithium iodide based on the bond strength coordination number fluctuation model

    International Nuclear Information System (INIS)

    Sahara; Jean L Ndeugueu; Masaru Aniya

    2010-01-01

    The temperature dependence of the viscosity of trehalose-water-lithium iodide system has been investigated by the mean of the Bond Strength Coordination Number Fluctuation (BSCNF) model. The result indicates that by increasing the trehalose content, maintaining the content of LiI constant, the fragility decreases due to the increase of the connectivity between the structural units. Our analysis suggests also that the fragility of the system is controlled by the amount of water in the composition. By increasing the water content, the total bond strength decreases and its fluctuation increases, resulting in the increase of the fragility. Based on the analysis of the obtained parameters of the BSCNF model, a physical interpretation of the VFT parameters reported in a previous study has been given. (author)

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

    International Nuclear Information System (INIS)

    Beye, Martin; Öberg, Henrik; Xin, Hongliang

    2016-01-01

    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.

  13. Integrated orbital servicing study follow-on. Volume 2: Technical analysis and system design

    Science.gov (United States)

    1978-01-01

    In-orbit service functional and physical requirements to support both low and high Earth orbit servicing/maintenance operations were defined, an optimum servicing system configuration was developed and mockups and early prototype hardware were fabricated to demonstrate and validate the concepts selected. Significant issues addressed include criteria for concept selection; representative mission equipment and approaches to their design for serviceability; significant serviceable spacecraft design aspects; servicer mechanism operation in one-g; approaches for the demonstration/simulation; and service mechanism structure design approach.

  14. Reactivity of etoricoxib based on computational study of molecular orbitals, molecular electrostatic potential surface and Mulliken charge analysis

    Science.gov (United States)

    Sachdeva, Ritika; Soni, Abhinav; Singh, V. P.; Saini, G. S. S.

    2018-05-01

    Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.

  15. Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk

    2006-01-01

    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.

  16. Analysis on Adhesively-Bonded Joints of FRP-steel Composite Bridge under Combined Loading : Arcan Test Study and Numerical Modeling

    NARCIS (Netherlands)

    Jiang, X.; Qiang, X.; Kolstein, M.H.; Bijlaard, F.S.K.

    2016-01-01

    The research presented in this paper is an experimental study and numerical analysis on mechanical behavior of the adhesively-bonded joint between FRP sandwich bridge deck and steel girder. Generally, there are three typical stress states in the adhesively-bonded joint: shear stress, tensile stress,

  17. Measurement, correction, and analysis of the equilibrium orbit in the electron stretcher facility ELSA

    International Nuclear Information System (INIS)

    Keil, J.

    2000-07-01

    The electron stretcher accelerator ELSA provides an electron beam in the energy range between 0.5 and 3.5 GeV with a high duty factor for medium energy physics experiments. The acceleration of polarized electrons and demands by synchrotron radiation users for a high beam quality require a good correction of the closed orbit. For its measurement a precise beam position monitor (BPM) system based on narrow band RF-receivers with a resolution of some micrometers was developed and installed. 28 stations are connected by a fieldbus with a VME multiprocessor system, which is used for control of the BPM stations and for data acquisition. BPM offsets relative to the quadrupole centers were determined with an accuracy better than 100 μm using the method of beam-based alignment. Based on these measurements the closed orbit distortions were reduced from approx. 3 mm to 140 μm (rms) in both planes. Furthermore elements with dipole field errors were located by means of the uncorrected orbit. Orbit response matrices were analyzed to determine errors of quadrupole magnets and calibration factors of BPMs and corrector magnets. Predicted optics functions and tunes based on the improved optics model are in good agreement with the measurements. (orig.)

  18. Analysis of the Effect of UTI-UTC to High Precision Orbit Propagation

    Directory of Open Access Journals (Sweden)

    Dongseok Shin

    1999-12-01

    Full Text Available As the spatial resolution of remote sensing satellites becomes higher, very accurate determination of the position of a LEO (Low Earth Orbit satellite is demanding more than ever. Non-symmetric Earth gravity is the major perturbation force to LEO satellites. Since the orbit propagation is performed in the celestial frame while Earth gravity is defined in the terrestrial frame, it is required to convert the coordinates of the satellite from one to the other accurately. Unless the coordinate conversion between the two frames is performed accurately the orbit propagation calculates incorrect Earth gravitational force at a specific time instant, and hence, causes errors in orbit prediction. The coordinate conversion between the two frames involves precession, nutation, Earth rotation and polar motion. Among these factors, unpredictability and uncertainty of Earth rotation, called UTI-UTC, is the largest error source. In this paper, the effect of UTI-UTC on the accuracy of the LEO propagation is introduced, tested and analzed. Considering the maximum unpredictability of UTI-UTC, 0.9 seconds, the meaningful order of non-spherical Earth harmonic functions is derived.

  19. Modeling and analysis of periodic orbits around a contact binary asteroid

    NARCIS (Netherlands)

    Feng, J.; Noomen, R.; Visser, P.N.A.M.; Yuan, J.

    2015-01-01

    The existence and characteristics of periodic orbits (POs) in the vicinity of a contact binary asteroid are investigated with an averaged spherical harmonics model. A contact binary asteroid consists of two components connected to each other, resulting in a highly bifurcated shape. Here, it is

  20. Open reduction versus endoscopically controlled reconstruction of orbital floor fractures: a retrospective analysis.

    NARCIS (Netherlands)

    Hundepool, A.C.; Willemsen, M.A.A.P.; Koudstaal, M.J.; Wal, K.G.H. van der

    2012-01-01

    The aim of this study was to compare the postoperative results of open reduction versus endoscopically controlled reconstructions of orbital floor fractures. The medical records of 83 patients, treated between January 2000 and December 2008, were reviewed for enophthalmos, diplopia and

  1. Analysis of the Effect of UTI-UTC to High Precision Orbit

    Science.gov (United States)

    Shin, Dongseok; Kwak, Sunghee; Kim, Tag-Gon

    1999-12-01

    As the spatial resolution of remote sensing satellites becomes higher, very accurate determination of the position of a LEO (Low Earth Orbit) satellite is demanding more than ever. Non-symmetric Earth gravity is the major perturbation force to LEO satellites. Since the orbit propagation is performed in the celestial frame while Earth gravity is defined in the terrestrial frame, it is required to convert the coordinates of the satellite from one to the other accurately. Unless the coordinate conversion between the two frames is performed accurately the orbit propagation calculates incorrect Earth gravitational force at a specific time instant, and hence, causes errors in orbit prediction. The coordinate conversion between the two frames involves precession, nutation, Earth rotation and polar motion. Among these factors, unpredictability and uncertainty of Earth rotation, called UTI-UTC, is the largest error source. In this paper, the effect of UTI-UTC on the accuracy of the LEO propagation is introduced, tested and analzed. Considering the maximum unpredictability of UTI-UTC, 0.9 seconds, the meaningful order of non-spherical Earth harmonic functions is derived.

  2. Air-ground temperature coupling: analysis by means of Thermal Orbits

    Czech Academy of Sciences Publication Activity Database

    Čermák, Vladimír; Bodri, L.

    2016-01-01

    Roč. 6, č. 1 (2016), s. 112-122 ISSN 2160-0414 R&D Projects: GA ČR(CZ) GAP210/11/0183; GA MŠk(CZ) LG13040 Institutional support: RVO:67985530 Keywords : Thermal Orbits * temperature monitoring * air temperature vs ground temperature Subject RIV: DG - Athmosphere Sciences, Meteorology

  3. Role of the Disulfide Bond in Prion Protein Amyloid Formation: A Thermodynamic and Kinetic Analysis.

    Science.gov (United States)

    Honda, Ryo

    2018-02-27

    Prion diseases are associated with the structural conversion of prion protein (PrP) to a β-sheet-rich aggregate, PrP Sc . Previous studies have indicated that a reduction of the disulfide bond linking C179 and C214 of PrP yields an amyloidlike β-rich aggregate in vitro. To gain mechanistic insights into the reduction-induced aggregation, here I characterized how disulfide bond reduction modulates the protein folding/misfolding landscape of PrP, by examining 1) the equilibrium stabilities of the native (N) and aggregated states relative to the unfolded (U) state, 2) the transition barrier separating the U and aggregated states, and 3) the final structure of amyloidlike misfolded aggregates. Kinetic and thermodynamic experiments revealed that disulfide bond reduction decreases the equilibrium stabilities of both the N and aggregated states by ∼3 kcal/mol, without changing either the amyloidlike aggregate structure, at least at the secondary structural level, or the transition barrier of aggregation. Therefore, disulfide bond reduction modulates the protein folding/misfolding landscape by entropically stabilizing disordered states, including the U and transition state of aggregation. This also indicates that the equilibrium stability of the N state, but not the transition barrier of aggregation, is the dominant factor determining the reduction-induced aggregation of PrP. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  4. Environmental, Social and Governance (ESG) performance and sovereign bond spreads : an empirical analysis of OECD countries

    NARCIS (Netherlands)

    Capelle-Blancard, Gunther; Crifo, Patricia; Oueghlissi, Rim; Scholtens, Bert

    2017-01-01

    What are the determinants of borrowing cost in international capital markets? Apart from macroeconomic fundamentals, are there any qualitative factors that might capture sovereign bond spreads? In this paper we consider to what extent Environmental, social and governance (ESG) performance can affect

  5. Catastrophe Bonds. From Structure to Strategy – A Cluster Analysis at European Level

    Directory of Open Access Journals (Sweden)

    Laura-Gabriela CONSTANTIN

    2014-12-01

    Full Text Available As a core activity and discipline of corporate management and corporate governance, risk management is, especially nowadays, a central part in pursuing the sustainable development desiderates, both from the perspective of the firm and of the society as a whole.Considering the negative impact natural catastrophes have on the companies’ and countries’ competitiveness, the development of sustainable financial products that make a contribution to transferring the risk and allocating the capital in case of disasters stands for a continual preoccupation, especially for the (reinsurance industry, while the study of catastrophe bonds – insurance-linked securities – is of interest in the specialized literature. In this context, the scope of the present research is to expand the empirical studies within this field while examining the link between the structure of the catastrophe bonds and the risk management approach employed while accessing the capital markets through this transactions.The methodology entailed clustering a selection of transactions developed by European cedents based on the size of each issue and correlating the results with an innovative score, developed to encompass several important catastrophe bonds structural components.The findings reflect that the general structural elements of the financial transactions reflect closely the corporate approach regarding the innovative risk intermediation instruments for the examined catastrophe bonds deals. The outcomes also emphasize, as expected, that companies with a stronger presence on this market seem to have a more sophisticated risk management approach.

  6. Pseudo-Bond Graph model for the analysis of the thermal behavior of buildings

    Directory of Open Access Journals (Sweden)

    Merabtine Abdelatif

    2013-01-01

    Full Text Available In this work, a simplified graphical modeling tool, which in some extent can be considered in halfway between detailed physical and Data driven dynamic models, has been developed. This model is based on Bond Graphs approach. This approach has the potential to display explicitly the nature of power in a building system, such as a phenomenon of storage, processing and dissipating energy such as Heating, Ventilation and Air-Conditioning (HVAC systems. This paper represents the developed models of the two transient heat conduction problems corresponding to the most practical cases in building envelope, such as the heat transfer through vertical walls, roofs and slabs. The validation procedure consists of comparing the results obtained with this model with analytical solution. It has shown very good agreement between measured data and Bond Graphs model simulation. The Bond Graphs technique is then used to model the building dynamic thermal behavior over a single zone building structure and compared with a set of experimental data. An evaluation of indoor temperature was carried out in order to check our Bond Graphs model.

  7. A 3D Visualization and Analysis Model of the Earth Orbit, Milankovitch Cycles and Insolation.

    Science.gov (United States)

    Kostadinov, Tihomir; Gilb, Roy

    2013-04-01

    Milankovitch theory postulates that periodic variability of Earth's orbital elements is a major climate forcing mechanism. Although controversies remain, ample geologic evidence supports the major role of the Milankovitch cycles in climate, e.g. glacial-interglacial cycles. There are three Milankovitch orbital parameters: orbital eccentricity (main periodicities of ~100,000 and ~400,000 years), precession (quantified as the longitude of perihelion, main periodicities 19,000-24,000 years) and obliquity of the ecliptic (Earth's axial tilt, main periodicity 41,000 years). The combination of these parameters controls the spatio-temporal patterns of incoming solar radiation (insolation) and the timing of the seasons with respect to perihelion, as well as season duration. The complex interplay of the Milankovitch orbital parameters on various time scales makes assessment and visualization of Earth's orbit and insolation variability challenging. It is difficult to appreciate the pivotal importance of Kepler's laws of planetary motion in controlling the effects of Milankovitch cycles on insolation patterns. These factors also make Earth-Sun geometry and Milankovitch theory difficult to teach effectively. Here, an astronomically precise and accurate Earth orbit visualization model is presented. The model offers 3D visualizations of Earth's orbital geometry, Milankovitch parameters and the ensuing insolation forcings. Both research and educational uses are envisioned for the model, which is developed in Matlab® as a user-friendly graphical user interface (GUI). We present the user with a choice between the Berger et al. (1978) and Laskar et al. (2004) astronomical solutions for eccentricity, obliquity and precession. A "demo" mode is also available, which allows the three Milankovitch parameters to be varied independently of each other (and over much larger ranges than the naturally occurring ones), so the user can isolate the effects of each parameter on orbital geometry

  8. In vitro analysis of shear bond strength and adhesive remnant index comparing light curing and self-curing composites

    Directory of Open Access Journals (Sweden)

    Murilo Gaby Neves

    2013-06-01

    Full Text Available OBJECTIVE: To evaluate, in vitro, the shear bond strength of self-curing (ConciseTM - 3M and Alpha Plast - DFL and light-curing composites (TransbondTM XT - 3M and Natural Ortho - DFL used in orthodontics bonding, associated to Morelli metal brackets, with further analysis of adhesive remnant index (ARI and enamel condition in scanning electron microscopy (SEM. METHODS: Forty human premolars, just extracted and stored in physiologic solution 0.9 % were used. Randomly, these samples were divided in four groups: G1 group, the brackets were bonded with ConciseTM - 3M composite; in G2 group, Alpha Plast - DFL composite was used; in G3 group, TransbondTM XT - 3M was used; in G4 group, Natural Ortho - DFL composite was used. These groups were submitted to shear strength tests in universal testing machine, at 0.5 mm per minute speed. RESULTS: Statistical difference between G3 and G4 groups was recorded, as G4 showing higher strength resistance than G3. In the other hand, there were no statistical differences between G1, G2 and G3 and G1, G2 and G4 groups. ARI analysis showed that there was no statistical difference between the groups, and low scores were recorded among then. The scanning electron microscopy (SEM analysis revealed the debonding spots and the enamel surface integrity. CONCLUSIONS: Shear bond strength was satisfactory and similar between the composites, however Natural Ortho - DFL revealed best comparing to TransbondTM XT - 3M.

  9. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.

    Science.gov (United States)

    Keyvani, Zahra Alimohammadi; Shahbazian, Shant; Zahedi, Mansour

    2016-10-18

    The equivalence of the molecular graphs emerging from the comparative analysis of the optimized and the promolecule electron densities in two hundred and twenty five unsubstituted hydrocarbons was recently demonstrated [Keyvani et al. Chem. Eur. J. 2016, 22, 5003]. Thus, the molecular graph of an optimized molecular electron density is not shaped by the formation of the C-H and C-C bonds. In the present study, to trace the fingerprint of the C-H and C-C bonds in the electron densities of the same set of hydrocarbons, the amount of electron density and its Laplacian at the (3, -1) critical points associated with these bonds are derived from both optimized and promolecule densities, and compared in a newly proposed comparative analysis. The analysis not only conforms to the qualitative picture of the electron density build up between two atoms upon formation of a bond in between, but also quantifies the resulting accumulation of the electron density at the (3, -1) critical points. The comparative analysis also reveals a unified mode of density accumulation in the case of 2318 studied C-H bonds, but various modes of density accumulation are observed in the case of 1509 studied C-C bonds and they are classified into four groups. The four emerging groups do not always conform to the traditional classification based on the bond orders. Furthermore, four C-C bonds described as exotic bonds in previous studies, for example the inverted C-C bond in 1,1,1-propellane, are naturally distinguished from the analysis. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. The Born-Oppenheimer molecular simulations of infrared spectra of crystalline poly-(R)-3-hydroxybutyrate with analysis of weak Csbnd H⋯Odbnd C hydrogen bonds

    Science.gov (United States)

    Brela, Mateusz Z.; Boczar, Marek; Wójcik, Marek J.; Sato, Harumi; Nakajima, Takahito; Ozaki, Yukihiro

    2017-06-01

    In this letter we present results of study of weak Csbnd H⋯Odbnd C hydrogen bonds of crystalline poly-(R)-3-hydroxybutyrate (PHB) by using Born-Oppenheimer molecular dynamics. The polymeric structure and IR spectra of PHB result from the presence of the weak hydrogen bonds. We applied the post-molecular dynamics analysis to consider a Cdbnd O motion as indirectly involved in the hydrogen bonds. Quantization of the nuclear motion of the oxygens was done to perform detailed analysis of the strength and properties of the Cdbnd O bands involved in the weak hydrogen bonds. We have also shown the dynamic character of the weak hydrogen bond interactions.

  11. The analysis of single-electron orbits in a free electron laser based upon a rectangular hybrid wiggler

    International Nuclear Information System (INIS)

    Kordbacheh, A.; Ghahremaninezhad, Roghayeh; Maraghechi, B.

    2012-01-01

    A three-dimensional analysis of a novel free-electron laser (FEL) based upon a rectangular hybrid wiggler (RHW) is presented. This RHW is designed in a configuration composed of rectangular rings with alternating ferrite and dielectric spacers immersed in a solenoidal magnetic field. An analytic model of RHW is introduced by solution of Laplace's equation for the magnetostatic fields under the appropriate boundary conditions. The single-electron orbits in combined RHW and axial guide magnetic fields are studied when only the first and the third spatial harmonic components of the RHW field are taken into account and the higher order terms are ignored. The results indicate that the third spatial harmonic leads to group III orbits with a strong negative mass regime particularly in large solenoidal magnetic fields. RHW is found to be a promising candidate with favorable characteristics to be used in microwave FEL.

  12. The analysis of single-electron orbits in a free electron laser based upon a rectangular hybrid wiggler

    Science.gov (United States)

    Kordbacheh, A.; Ghahremaninezhad, Roghayeh; Maraghechi, B.

    2012-09-01

    A three-dimensional analysis of a novel free-electron laser (FEL) based upon a rectangular hybrid wiggler (RHW) is presented. This RHW is designed in a configuration composed of rectangular rings with alternating ferrite and dielectric spacers immersed in a solenoidal magnetic field. An analytic model of RHW is introduced by solution of Laplace's equation for the magnetostatic fields under the appropriate boundary conditions. The single-electron orbits in combined RHW and axial guide magnetic fields are studied when only the first and the third spatial harmonic components of the RHW field are taken into account and the higher order terms are ignored. The results indicate that the third spatial harmonic leads to group III orbits with a strong negative mass regime particularly in large solenoidal magnetic fields. RHW is found to be a promising candidate with favorable characteristics to be used in microwave FEL.

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

    International Nuclear Information System (INIS)

    Carter, F.L.

    1979-01-01

    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

  14. ORBITAL INJURIES

    Directory of Open Access Journals (Sweden)

    Andrej Kansky

    2002-12-01

    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.

  15. A Multipixel Time Series Analysis Method Accounting for Ground Motion, Atmospheric Noise, and Orbital Errors

    Science.gov (United States)

    Jolivet, R.; Simons, M.

    2018-02-01

    Interferometric synthetic aperture radar time series methods aim to reconstruct time-dependent ground displacements over large areas from sets of interferograms in order to detect transient, periodic, or small-amplitude deformation. Because of computational limitations, most existing methods consider each pixel independently, ignoring important spatial covariances between observations. We describe a framework to reconstruct time series of ground deformation while considering all pixels simultaneously, allowing us to account for spatial covariances, imprecise orbits, and residual atmospheric perturbations. We describe spatial covariances by an exponential decay function dependent of pixel-to-pixel distance. We approximate the impact of imprecise orbit information and residual long-wavelength atmosphere as a low-order polynomial function. Tests on synthetic data illustrate the importance of incorporating full covariances between pixels in order to avoid biased parameter reconstruction. An example of application to the northern Chilean subduction zone highlights the potential of this method.

  16. A natural orbital analysis of the helium (e,2e) spectrum

    International Nuclear Information System (INIS)

    Mitroy, J.; McCarthy, I.E.; Weigold, E.

    1984-10-01

    A series of successively more accurate wavefunctions (of the Natural Orbital form) for the helium atom ground state is used to analyse the 1200eV non-coplanar symmetric (e,2e) data for helium with the Plane Wave Impulse Approximation. Particular attention is focussed upon the determination of the ratio for populating the n = 2 (2s and 2p) and 1s ion states. It is seen that the cross-section ratio (at low recoil momentum) converges satisfactorily as additional target natural orbitals are utilised for the calculation of the overlap function. The convergence of the cross-section ratio at high azimuthal angles is seen to be much slower

  17. [Orbital inflammation].

    Science.gov (United States)

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

    2014-12-01

    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.

  18. Modeling and analysis of periodic orbits around a contact binary asteroid

    Science.gov (United States)

    Feng, Jinglang; Noomen, Ron; Visser, Pieter N. A. M.; Yuan, Jianping

    2015-06-01

    The existence and characteristics of periodic orbits (POs) in the vicinity of a contact binary asteroid are investigated with an averaged spherical harmonics model. A contact binary asteroid consists of two components connected to each other, resulting in a highly bifurcated shape. Here, it is represented by a combination of an ellipsoid and a sphere. The gravitational field of this configuration is for the first time expanded into a spherical harmonics model up to degree and order 8. Compared with the exact potential, the truncation at degree and order 4 is found to introduce an error of less than 10 % at the circumscribing sphere and less than 1 % at a distance of the double of the reference radius. The Hamiltonian taking into account harmonics up to degree and order 4 is developed. After double averaging of this Hamiltonian, the model is reduced to include zonal harmonics only and frozen orbits are obtained. The tesseral terms are found to introduce significant variations on the frozen orbits and distort the frozen situation. Applying the method of Poincaré sections, phase space structures of the single-averaged model are generated for different energy levels and rotation rates of the asteroid, from which the dynamics driven by the 4×4 harmonics model is identified and POs are found. It is found that the disturbing effect of the highly irregular gravitational field on orbital motion is weakened around the polar region, and also for an asteroid with a fast rotation rate. Starting with initial conditions from this averaged model, families of exact POs in the original non-averaged system are obtained employing a numerical search method and a continuation technique. Some of these POs are stable and are candidates for future missions.

  19. The use of image analysis for the study of interfacial bonding in solid composite propellant

    Directory of Open Access Journals (Sweden)

    JASMINA DOSTANIC

    2007-10-01

    Full Text Available In the framework of this research, the program Image Pro Plus was applied for determining the polymer–oxidizer interactions in HTPB-based composite propellants. In order to improve the interactions, different bonding agents were used, and their efficiency was analyzed. The determination of the quantity, area and radius of non-bonded oxidizer crystals is presented. The position of formed cracks in the specimen and their area has a great influence on the mechanical properties of composite propellant. The preparation of the composite propellant in order to enable the photographing of their structure by means of stereoscopic and metallographic microscopes with the digital camera is also described as well.

  20. Hypovalency--a kinetic-energy density description of a 4c-2e bond.

    Science.gov (United States)

    Jacobsen, Heiko

    2009-06-07

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

  1. Orbital stability analysis in biomechanics: a systematic review of a nonlinear technique to detect instability of motor tasks.

    Science.gov (United States)

    Riva, F; Bisi, M C; Stagni, R

    2013-01-01

    Falls represent a heavy economic and clinical burden on society. The identification of individual chronic characteristics associated with falling is of fundamental importance for the clinicians; in particular, the stability of daily motor tasks is one of the main factors that the clinicians look for during assessment procedures. Various methods for the assessment of stability in human movement are present in literature, and methods coming from stability analysis of nonlinear dynamic systems applied to biomechanics recently showed promise. One of these techniques is orbital stability analysis via Floquet multipliers. This method allows to measure orbital stability of periodic nonlinear dynamic systems and it seems a promising approach for the definition of a reliable motor stability index, taking into account for the whole task cycle dynamics. Despite the premises, its use in the assessment of fall risk has been deemed controversial. The aim of this systematic review was therefore to provide a critical evaluation of the literature on the topic of applications of orbital stability analysis in biomechanics, with particular focus to methodologic aspects. Four electronic databases have been searched for articles relative to the topic; 23 articles were selected for review. Quality of the studies present in literature has been assessed with a customised quality assessment tool. Overall quality of the literature in the field was found to be high. The most critical aspect was found to be the lack of uniformity in the implementation of the analysis to biomechanical time series, particularly in the choice of state space and number of cycles to include in the analysis. Copyright © 2012 Elsevier B.V. All rights reserved.

  2. VIIRS On-Orbit Optical Anomaly - Investigation, Analysis, Root Cause Determination and Lessons Learned

    Science.gov (United States)

    Iona, Glenn; Butler, James; Guenther, Bruce; Graziani, Larissa; Johnson, Eric; Kennedy, Brian; Kent, Criag; Lambeck, Robert; Waluschka, Eugne; Xiong, Xiaoxiong

    2012-01-01

    A gradual, but persistent, decrease in the optical throughput was detected during the early commissioning phase for the Suomi National Polar-Orbiting Partnership (SNPP) Visible Infrared Imager Radiometer Suite (VIIRS) Near Infrared (NIR) bands. Its initial rate and unknown cause were coincidently coupled with a decrease in sensitivity in the same spectral wavelength of the Solar Diffuser Stability Monitor (SDSM) raising concerns about contamination or the possibility of a system-level satellite problem. An anomaly team was formed to investigate and provide recommendations before commissioning could resume. With few hard facts in hand, there was much speculation about possible causes and consequences of the degradation. Two different causes were determined as will be explained in this paper. This paper will describe the build and test history of VIIRS, why there were no indicators, even with hindsight, of an on-orbit problem, the appearance of the on-orbit anomaly, the initial work attempting to understand and determine the cause, the discovery of the root cause and what Test-As-You-Fly (TAYF) activities, can be done in the future to greatly reduce the likelihood of similar optical anomalies. These TAYF activities are captured in the lessons learned section of this paper.

  3. Dynamical analysis of rendezvous and docking with very large space infrastructures in non-Keplerian orbits

    Science.gov (United States)

    Colagrossi, Andrea; Lavagna, Michèle

    2018-03-01

    A space station in the vicinity of the Moon can be exploited as a gateway for future human and robotic exploration of the solar system. The natural location for a space system of this kind is about one of the Earth-Moon libration points. The study addresses the dynamics during rendezvous and docking operations with a very large space infrastructure in an EML2 Halo orbit. The model takes into account the coupling effects between the orbital and the attitude motion in a circular restricted three-body problem environment. The flexibility of the system is included, and the interaction between the modes of the structure and those related with the orbital motion is investigated. A lumped parameter technique is used to represents the flexible dynamics. The parameters of the space station are maintained as generic as possible, in a way to delineate a global scenario of the mission. However, the developed model can be tuned and updated according to the information that will be available in the future, when the whole system will be defined with a higher level of precision.

  4. A critical analysis of Islamic bond: A case study on Sunway Treasury Sukuk

    OpenAIRE

    Uddin, Md Akther; Sultan, Yousuf; Hosen, Mosharrof; Ullah, Nazim

    2015-01-01

    Sukuk has been playing a significant role in developing Islamic finance, more specifically, Islamic capital market. Islamic financial institutions have very limited number of liquid investments other than hard cash to hold as conventional short-term bonds, commercial papers and notes are interest based and prohibited in Shari’ah. The rapid growth in Sukuk market not only in Malaysia but also internationally indicates huge potential of this innovative financial instrument. In this paper, an at...

  5. WetLab-2: Tools for Conducting On-Orbit Quantitative Real-Time Gene Expression Analysis on ISS

    Science.gov (United States)

    Parra, Macarena; Almeida, Eduardo; Boone, Travis; Jung, Jimmy; Schonfeld, Julie

    2014-01-01

    The objective of NASA Ames Research Centers WetLab-2 Project is to place on the ISS a research platform capable of conducting gene expression analysis via quantitative real-time PCR (qRT-PCR) of biological specimens sampled or cultured on orbit. The project has selected a Commercial-Off-The-Shelf (COTS) qRT-PCR system, the Cepheid SmartCycler and will fly it in its COTS configuration. The SmartCycler has a number of advantages including modular design (16 independent PCR modules), low power consumption, rapid ramp times and the ability to detect up to four separate fluorescent channels at one time enabling multiplex assays that can be used for normalization and to study multiple genes of interest in each module. The team is currently working with Cepheid to enable the downlink of data from the ISS to the ground and provide uplink capabilities for programming, commanding, monitoring, and instrument maintenance. The project has adapted commercial technology to design a module that can lyse cells and extract RNA of sufficient quality and quantity for use in qRT-PCR reactions while using a housekeeping gene to normalize RNA concentration and integrity. The WetLab-2 system is capable of processing multiple sample types ranging from microbial cultures to animal tissues dissected on-orbit. The ability to conduct qRT-PCR on-orbit eliminates the confounding effects on gene expression of reentry stresses and shock acting on live cells and organisms or the concern of RNA degradation of fixed samples. The system can be used to validate terrestrial analyses of samples returned from ISS by providing on-orbit gene expression benchmarking prior to sample return. The ability to get on orbit data will provide investigators with the opportunity to adjust experiment parameters for subsequent trials based on the real-time data analysis without need for sample return and re-flight. Researchers will also be able to sample multigenerational changes in organisms. Finally, the system can be

  6. 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

    2011-01-01

    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

  7. Study of a class of photovoltaic systems using a bond graph approach. Modeling, analysis and control; Etude d'une classe de systemes photovoltaiques par une approche bond graph. Modelisation, analyse et commande

    Energy Technology Data Exchange (ETDEWEB)

    Andoulsi, R.

    2001-12-01

    We present in this thesis a study of a class of photovoltaic system by a bond graph approach. This study concerns the modelling, the analysis and the control of some configurations including PV generator, DC/DC converters and DC motor-pumps. The modelling of the different elements of a photovoltaic system is an indispensable stage that must precede all application of sizing, identification or simulation. However, theses PV systems are of hybrid type and their modelling is complex. It is why we use a unified modelling approach based on the bond graph technique. This methodology is completely systematic and has a sufficient flexibility for allowing the introduction of different components in the system. In the first chapter, we recall the principle of functioning of a photovoltaic generator and we treat mainly the MPPT (Maximum Power Point Tracking) working. In the second chapter, we elaborate bond graph models of various photovoltaic system configurations. For the PV source, we elaborate, in a first stage, a complete model taking into account the various physical phenomena influencing the quality of the PV source. In a second stage, we deduce a reduced bond graph model more easy to use for analysis and control purposes. For the DC/DC converters, we recall the bond graph modelling of switching elements and the average bond graph of the DC/DC converters developed in the literature. Thus, we deduce the bond graphs models of the various DC/DC converters to be used. The third chapter presents a dynamic study of some configurations stability in linear procedure. In the fourth chapter, we study the feasibility of non linear controllers by input/output linearization for some configurations of PV systems. In this study, we use the concept of inverse bond graph to determine, by a bond graph approach, the expression of the control input and the nature of the stability of the internal dynamics (dynamics of zeros). The fifth chapter is dedicated for the presentation of some

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

    International Nuclear Information System (INIS)

    Oliveira, Boaz G.

    2014-01-01

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

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

    CERN Document Server

    Misra, M; Murakami, H; Tonouchi, M

    2003-01-01

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

  10. Analysis of Shear Bond Strength and Morphology of Er:YAG Laser-Recycled Ceramic Orthodontic Brackets.

    Science.gov (United States)

    Han, Ruo-qiao; Yang, Kai; Ji, Ling-fei; Ling, Chen

    2016-01-01

    The aim of this study was to compare the recycling of deboned ceramic brackets via an Er:YAG laser or via the traditional chairside processing methods of flaming and sandblasting; shear bond strength and morphological changes were evaluated in recycled brackets versus new brackets. 3M Clarity Self-Ligating Ceramic Brackets with a microcrystalline base were divided into groups subjected to flaming, sandblasting, or exposure to an Er:YAG laser. New ceramic brackets served as a control group. Shear bond strengths were determined with an Electroforce test machine and tested for statistical significance through analysis of variance. Morphological examinations of the recycled ceramic bracket bases were conducted with scanning electron microscopy and confocal laser scanning microscopy. Residue on the bracket base was analyzed with Raman spectroscopy. Faded, dark adhesive was left on recycled bracket bases processed via flaming. Adhesive was thoroughly removed by both sandblasting and exposure to an Er:YAG laser. Compared with new brackets, shear bond strength was lower after sandblasting (p bracket. Er:YAG lasers effectively remove adhesive from the bases of ceramic brackets without damaging them; thus, this method may be preferred over other recycling methods.

  11. Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

    Science.gov (United States)

    Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

    2016-07-12

    We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

  12. Solution Method and Precision Analysis of Double-difference Dynamic Precise Orbit Determination of BeiDou Navigation Satellite System

    Directory of Open Access Journals (Sweden)

    LIU Weiping

    2016-02-01

    Full Text Available To resolve the high relativity between the transverse element of GEO orbit and double-difference ambiguity, the classical double-difference dynamic method is improved and the method, which is to determine precise BeiDou satellite orbit using carrier phase and pseudo-range smoothed by phase, is proposed. The feasibility of the method is discussed and the influence of the method about ambiguity fixing is analyzed. Considering the characteristic of BeiDou, the method, which is to fix double-difference ambiguity of BeiDou satellites by QIF, is derived. The real data analysis shows that the new method, which can reduce the relativity and assure the precision, is better than the classical double-difference dynamic method. The result of ambiguity fixing is well by QIF, but the ambiguity fixing success rate is not high on the whole. So the precision of BeiDou orbit can't be improved clearly after ambiguity fixing.

  13. Computational Fluid Dynamics Analysis for the Orbiter LH2 Feedline Flowliner

    Science.gov (United States)

    Kiris, Cetin C.

    2005-01-01

    In phase II, additional inducer rotations are simulated in order to understand the root cause of the flowliner crack problem. CFD results confirmed that there is a strong unsteady interaction between the backflow regions caused by the LPFTP inducer and secondary flow regions in the bellows cavity through the flowliner slots. It is observed that the swirl on the duct side of the downstream flowliner is stronger than on the duct side of the upstream flowliner. Due to this swirl, there are more significant unsteady flow interactions through the downstream slots than those observed in the upstream slots. Averaged values of the local velocity at the slots were provided to the NESC-ITA flow physics acoustics team to guide them in designing the acoustics experiment. A parametric study was performed to compare the flow field in the flowliner area when one upstream slot and one corresponding downstream slot were enlarged. No significant differences were observed between the flow field obtained from the enlarged slot configuration when compared with the original configuration. More cases must be analyzed with various enlarged slot configurations to generalize this observation. The flow through the A1 test stand and the flow through the orbiter fuel feedline manifold were simulated without the LPFTP. It was observed that incoming flow to the flowliner and inducer was more uniform in the A1 test stand then in the orbiter manifold. Additionally, each engine LPFTP in the orbiter receives significantly different velocity distributions. Because of the differences observed in the computed results, it is not possible for the A1 test stand to represent the three different engine feedlines simultaneously.

  14. In-Orbit Trend Analysis of Galileo Satellites for Power Sources Degradation Estimation

    Directory of Open Access Journals (Sweden)

    Bard Frederic

    2017-01-01

    The results are in all cases better than the predictions, which is expected due to the usage of conservatives assumptions in the design to cover (for both IOV and FOC worst case scenario for the entire constellation. It should be noted that the FOC GSAT201 and GSAT202 batteries are degrading slightly faster than the 6 others FOC batteries identified GSAT203, GSAT204, GSAT205, GSAT206, GSAT208 and GSAT209, but still below predictions due to their peculiar unexpected orbit reached after launch (higher DoD up to 42% measured due to longer eclipses. These 2 satellites will require specific degradation monitoring.

  15. 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: huangyongli@xtu.edu.cn [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)

    2017-02-28

    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

  16. 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

    2017-01-01

    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

  17. Synthesis, solid-state structure, and bonding analysis of a homoleptic beryllium azide

    International Nuclear Information System (INIS)

    Naglav, Dominik; Tobey, Briac; Lyhs, Benjamin; Roemer, Beate; Blaeser, Dieter; Woelper, Christoph; Jansen, Georg; Schulz, Stephan

    2017-01-01

    [Ph 4 P] 2 [Be(N 3 ) 4 ] (1) and [PNP] 2 [Be(N 3 ) 4 ] (2; PNP=Ph 3 PNPPh 3 ) were synthesized by reacting Be(N 3 ) 2 with [Ph 4 P]N 3 and [PNP]N 3 . Compound 1 represents the first structurally characterized homoleptic beryllium azide. The electronic structure and bonding situation in the tetraazidoberyllate dianion [Be(N 3 ) 4 ] 2- were investigated by quantum-chemical calculations (NPA, ELF, LOL). (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  18. Synthesis, Solid-State Structure, and Bonding Analysis of a Homoleptic Beryllium Azide.

    Science.gov (United States)

    Naglav, Dominik; Tobey, Briac; Lyhs, Benjamin; Römer, Beate; Bläser, Dieter; Wölper, Christoph; Jansen, Georg; Schulz, Stephan

    2017-07-10

    [Ph 4 P] 2 [Be(N 3 ) 4 ] (1) and [PNP] 2 [Be(N 3 ) 4 ] (2; PNP=Ph 3 PNPPh 3 ) were synthesized by reacting Be(N 3 ) 2 with [Ph 4 P]N 3 and [PNP]N 3 . Compound 1 represents the first structurally characterized homoleptic beryllium azide. The electronic structure and bonding situation in the tetraazidoberyllate dianion [Be(N 3 ) 4 ] 2- were investigated by quantum-chemical calculations (NPA, ELF, LOL). © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Analysis of polarization in hydrogen bonded complexes: An asymptotic projection approach

    Science.gov (United States)

    Drici, Nedjoua

    2018-03-01

    The asymptotic projection technique is used to investigate the polarization effect that arises from the interaction between the relaxed, and frozen monomeric charge densities of a set of neutral and charged hydrogen bonded complexes. The AP technique based on the resolution of the original Kohn-Sham equations can give an acceptable qualitative description of the polarization effect in neutral complexes. The significant overlap of the electron densities, in charged and π-conjugated complexes, impose further development of a new functional, describing the coupling between constrained and non-constrained electron densities within the AP technique to provide an accurate representation of the polarization effect.

  20. High energy X-ray diffraction analysis of strain and residual stress in silicon nitride ceramic diffusion bonds

    International Nuclear Information System (INIS)

    Vila, M.; Prieto, C.; Miranzo, P.; Osendi, M.I.; Terry, A.E.; Vaughan, G.B.M.

    2005-01-01

    High resolution X-ray scanning diffractometry is used to study the residual stress in binary metal/ceramic (Ni/Si 3 N 4 ) diffusion bonds fabricated by simultaneous high temperature heating and uniaxial pressing. In order to diminish the experimental error on the stress determination, the method consists of three steps: (i) to measure the axial and radial strains following some selected lines at the inner volume of the ceramic; (ii) to fit the strain data using finite element method (FEM) analysis and (iii) to determinate stresses by using the results obtained from the FEM method in the strain calculation

  1. A Collaborative Analysis Tool for Thermal Protection Systems for Single Stage to Orbit Launch Vehicles

    Science.gov (United States)

    Alexander, Reginald; Stanley, Thomas Troy

    2001-01-01

    Presented is a design tool and process that connects several disciplines which are needed in the complex and integrated design of high performance reusable single stage to orbit (SSTO) vehicles. Every system is linked to all other systems, as is the case with SSTO vehicles with air breathing propulsion, which is currently being studied by the National Aeronautics and Space Administration (NASA). In particular, the thermal protection system (TPS) is linked directly to almost every major system. The propulsion system pushes the vehicle to velocities on the order of 15 times the speed of sound in the atmosphere before pulling up to go to orbit which results in high temperatures on the external surfaces of the vehicle. Thermal protection systems to maintain the structural integrity of the vehicle must be able to mitigate the heat transfer to the structure and be lightweight. Herein lies the interdependency, in that as the vehicle's speed increases, the TPS requirements are increased. And as TPS masses increase the effect on the propulsion system and all other systems is compounded. To adequately calculate the TPS mass of this type of vehicle several engineering disciplines and analytical tools must be used preferably in an environment that data is easily transferred and multiple iterations are easily facilitated.

  2. Spin–Orbit Alignment of Exoplanet Systems: Ensemble Analysis Using Asteroseismology

    DEFF Research Database (Denmark)

    Campante, T. L.; Lund, M. N.; Kuszlewicz, James S.

    2016-01-01

    seems to be well aligned with the stellar spin axis ( ##IMG## [http://ej.iop.org/images/0004-637X/819/1/85/apj522683ieqn2.gif] $psi =12rc. 6_-11.0^+6.7$ ). While the latter result is in apparent contradiction with a statement made previously in the literature that the multi-transiting system Kepler-25...... observed with NASA’s Kepler satellite. Our results for i s are consistent with alignment at the 2 σ level for all stars in the sample, meaning that the system surrounding the red-giant star Kepler-56 remains as the only unambiguous misaligned multiple-planet system detected to date. The availability...... of a measurement of the projected spin–orbit angle λ for two of the systems allows us to estimate ψ . We find that the orbit of the hot Jupiter HAT-P-7b is likely to be retrograde ( ##IMG## [http://ej.iop.org/images/0004-637X/819/1/85/apj522683ieqn1.gif] $psi =116rc. 4_-14.7^+30.2$ ), whereas that of Kepler-25c...

  3. Hexacoordinate bonding and aromaticity in silicon phthalocyanine.

    Science.gov (United States)

    Yang, Yang

    2010-12-23

    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.

  4. ORBIT II sub-analysis: Impact of impaired renal function following treatment of severely calcified coronary lesions with the Orbital Atherectomy System.

    Science.gov (United States)

    Lee, Michael S; Lee, Arthur C; Shlofmitz, Richard A; Martinsen, Brad J; Hargus, Nick J; Elder, Mahir D; Généreux, Philippe; Chambers, Jeffrey W

    2017-04-01

    To investigate the safety and efficacy of the coronary Orbital Atherectomy System (OAS) to prepare severely calcified lesions for stent deployment in patients grouped by renal function. Percutaneous coronary intervention (PCI) of severely calcified lesions is associated with increased rates of major adverse cardiac events (MACE), including death, myocardial infarction (MI), and target vessel revascularization (TVR) compared with PCI of non-calcified vessels. Patients with chronic kidney disease (CKD) are at increased risk for MACE after PCI. The impact of CKD on coronary orbital atherectomy treatment has not been well characterized. ORBIT II was a prospective, multicenter trial in the U.S., which enrolled 443 patients with severely calcified coronary lesions. The MACE rate was defined as a composite of cardiac death, MI, and target vessel revascularization. Of the 441 patients enrolled with known estimated glomerular filtration rate (eGFR) values at baseline, 333 (75.5%) patients had eGFR renal impairment had a higher MACE rate through one year follow-up due to a higher rate of periprocedural MI. Interestingly, the rates of cardiac death and revascularization through 1-year were similar in patients with eGFR renal impairment and severely calcified coronary lesions. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  5. Atomic resolution chemical bond analysis of oxygen in La2CuO4

    Science.gov (United States)

    Haruta, M.; Nagai, T.; Lugg, N. R.; Neish, M. J.; Nagao, M.; Kurashima, K.; Allen, L. J.; Mizoguchi, T.; Kimoto, K.

    2013-08-01

    The distorted CuO6 octahedron in La2CuO4 was studied using aberration-corrected scanning transmission electron microscopy at atomic resolution. The near-edge structure in the oxygen K-edge electron energy-loss spectrum was recorded as a function of the position of the electron probe. After background subtraction, the measured spectrum image was processed using a recently developed inversion process to remove the mixing of signals on the atomic columns due to elastic and thermal scattering. The spectra were then compared with first-principles band structure calculations based on the local-density approximation plus on-site Coulomb repulsion (LDA + U) approach. In this article, we describe in detail not only anisotropic chemical bonding of the oxygen 2p state with the Cu 3d state but also with the Cu 4p and La 5d/4f states. Furthermore, it was found that buckling of the CuO2 plane was also detectable at the atomic resolution oxygen K-edge. Lastly, it was found that the effects of core-hole in the O K-edge were strongly dependent on the nature of the local chemical bonding, in particular, whether it is ionic or covalent.

  6. Experimental analysis of the strength of silver-alumina junction elaborated at solid state bonding

    International Nuclear Information System (INIS)

    Serier, B.; Bachir Bouiadjra, B.; Belhouari, M.; Treheux, D.

    2011-01-01

    Highlights: → The adhesion strength is closely related to the plastic deformation of the metal joint. → It is possible to transform a system with weak energy of adhesion into a system with strong energy. → The adhesion strength depends on Silver diffusion in the ceramic grains boundaries. -- Abstract: The mechanisms of ceramics-metal assemblies, particularly silver and alumina, can be better understood by studying the strength of their adhesion. These two materials are a priori non-reactive, their thermodynamic work of adhesion is low and the difference between their thermal coefficients of expansion in very considerable. In this study, the strength of silver-alumina junctions elaborated at solid state by thermo-compression is tested by an indirect tensile test and shearing one. The effects of several parameters such as: the pressure of bonding, the time of bonding, the temperature, and the oxygen dissolve in metal solid solution on the strength of the junction are analyzed. The obtained results show that the resistance of the junction is affected by all this parameters and it is essential to optimize these different parameters in order to increase the durability of the junction. It was also shown that the diffusion of the silver in alumina could be the cause of the damage of alumina near the interface.

  7. Amalgam shear bond strength to dentin using different bonding agents.

    Science.gov (United States)

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

    1994-01-01

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

  8. Relative Stabilities and Reactivities of Isolated Versus Conjugated Alkenes: Reconciliation Via a Molecular Orbital Approach

    Science.gov (United States)

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

    1996-04-01

    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.

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

    Directory of Open Access Journals (Sweden)

    Mehdi Ravadgar

    2013-09-01

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

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

    Directory of Open Access Journals (Sweden)

    Mehdi Ravadgar

    2013-09-01

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

  11. Molecular orbital study of the primary electron donor P700 of photosystem I based on a recent X-ray single crystal structure analysis

    International Nuclear Information System (INIS)

    Plato, Martin; Krauss, Norbert; Fromme, Petra; Lubitz, Wolfgang

    2003-01-01

    The X-ray structure analysis of photosystem (PS) I single crystals showed that the primary electron donor P700 is a heterodimer formed by one chlorophyll (Chl) a and one Chl a ' [Nature 411 (2001) 909]. The electronic structure of the cation radical P700 +· of the primary donor, which is created in the charge separation process, has been probed by semiempirical molecular orbital calculations including spin polarization effects (RHF-INDO/SP). The calculations, which were based on the X-ray structure, clearly show that P700 is a supermolecule formed by two chlorophyll species. They furthermore predict an asymmetrical charge and spin density distribution in favor of the monomeric Chl a half of this dimer in accordance with results from earlier EPR and ENDOR studies [J. Phys. Chem. B 105 (2000) 1225]. The stepwise inclusion of various electrostatic interactions of the dimer with its nearest surrounding (one threonine forming a hydrogen bond to the keto group of Chl a ' and two histidines liganding the Mg atoms of the two chlorophylls) leads to a systematic enhancement of this electronic asymmetry yielding a spin density ratio of almost 5:1 as also found experimentally. A large part of this value is caused by spin polarization effects. This result is only weakly affected by the electrostatic field of more remote amino acid residues and other pigment molecules ('accessory' Chl a molecules) present in PS I. A separate group of calculations involving local geometry optimizations by energy minimization techniques yields a further enhancement of the spin density asymmetry. A particularly strong effect is obtained by allowing for variations of the geometry of the vinyl groups on both chlorophylls of the P700 dimer. Theoretical results for individual isotropic proton and nitrogen hyperfine coupling constants, showing a satisfactory agreement with experimental findings, are also presented

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

    Science.gov (United States)

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

    2012-12-01

    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.

  13. Prelaunch calibrations and on-orbit performance analysis of FY-2D SVISSR infrared channels

    Science.gov (United States)

    Zhang, Yong; Chen, Fuchun

    2014-10-01

    Meteorological satellites have become an irreplaceable weather and ocean-observing tool in China. These satellites are used to monitor natural disasters and improve the efficiency of many sectors of Chinese national economy. FY-2 series satellites are one of the key components of Chinese meteorological observing system and application system. In this paper, the operational satellite- FY-2D's infrared channels were focused and analyzed. The instruments' background was introduced briefly. The main payload SVISSR specifications were compared with its ancestral VISSR. The optical structure of the SVISSR was also expressed. FY-2D prelaunch calibrations methodology was introduced and the accuracies of the absolute radiometric calibration were analyzed. Some key optics on-orbit performance of FY-2D SVISSR were analyzed include onboard blackbody, cold FPA and detector noise level. All of these works show that FY- 2D's main payload SVISSR was in a healthy status.

  14. Preparation, analysis, and release of simulated interplanetary grains into low earth orbit

    International Nuclear Information System (INIS)

    Stephens, J.R.; Strong, I.B.; Kunkle, T.D.

    1985-01-01

    Astronomical observations which reflect the optical and dynamical properties of interstellar and interplanetary grains are the primary means of identifying the shape, size, and the chemistry of extraterrestrial grain materials and is a major subject of this workshop. Except for recent samplings of extraterrestrial particles in near-Earth orbit and in the stratosphere, observations have been the only method of deducing the properties of extraterrestrial particles. Terrestrial laboratory experiments typically seek not to reproduce astrophysical conditions but to illuminate fundamental dust processes and properties which must be extrapolated to interesting astrophysical conditions. In this report, we discuss the formation and optical characterization of simulated interstellar and interplanetary dust with particular emphasis on studying the properties on irregularly shaped particles. We also discuss efforts to develop the techniques to allow dust experiments to be carried out in low-Earth orbit, thus extending the conditions under which dust experiments may be performed. The objectives of this study are threefold: (1) Elucidate the optical properties, including scattering and absorption, of simulated interstellar grains including SiC, silicates, and carbon grains produced in the laboratory. (2) Develop the capabilities to release grains and volatile materials into the near-Earth environment and study their dynamics and optical properties. (3) Study the interaction of released materials with the near-Earth environment to elucidate grain behavior in astrophysical environments. Interaction of grains with their environment may, for example, lead to grain alignment or coagulation, which results in observable phenomena such as polarization of lighter or a change of the scattering properties of the grains

  15. The effects of lasers on bond strength to ceramic materials: A systematic review and meta-analysis.

    Science.gov (United States)

    García-Sanz, Verónica; Paredes-Gallardo, Vanessa; Mendoza-Yero, Omel; Carbonell-Leal, Miguel; Albaladejo, Alberto; Montiel-Company, José María; Bellot-Arcís, Carlos

    2018-01-01

    Lasers have recently been introduced as an alternative means of conditioning dental ceramic surfaces in order to enhance their adhesive strength to cements and other materials. The present systematic review and meta-analysis aimed to review and quantitatively analyze the available literature in order to determine which bond protocols and laser types are the most effective. A search was conducted in the Pubmed, Embase and Scopus databases for papers published up to April 2017. PRISMA guidelines for systematic review and meta-analysis were followed. Fifty-two papers were eligible for inclusion in the review. Twenty-five studies were synthesized quantitatively. Lasers were found to increase bond strength of ceramic surfaces to resin cements and composites when compared with control specimens (p-value < 0.01), whereas no significant differences were found in comparison with air-particle abraded surfaces. High variability can be observed in adhesion values between different analyses, pointing to a need to standardize study protocols and to determine the optimal parameters for each laser type.

  16. The effects of lasers on bond strength to ceramic materials: A systematic review and meta-analysis

    Science.gov (United States)

    García-Sanz, Verónica; Mendoza-Yero, Omel; Carbonell-Leal, Miguel; Albaladejo, Alberto; Montiel-Company, José María; Bellot-Arcís, Carlos

    2018-01-01

    Lasers have recently been introduced as an alternative means of conditioning dental ceramic surfaces in order to enhance their adhesive strength to cements and other materials. The present systematic review and meta-analysis aimed to review and quantitatively analyze the available literature in order to determine which bond protocols and laser types are the most effective. A search was conducted in the Pubmed, Embase and Scopus databases for papers published up to April 2017. PRISMA guidelines for systematic review and meta-analysis were followed. Fifty-two papers were eligible for inclusion in the review. Twenty-five studies were synthesized quantitatively. Lasers were found to increase bond strength of ceramic surfaces to resin cements and composites when compared with control specimens (p-value < 0.01), whereas no significant differences were found in comparison with air-particle abraded surfaces. High variability can be observed in adhesion values between different analyses, pointing to a need to standardize study protocols and to determine the optimal parameters for each laser type. PMID:29293633

  17. ANALYSIS OF SPIN-ORBIT ALIGNMENT IN THE WASP-32, WASP-38, AND HAT-P-27/WASP-40 SYSTEMS

    Energy Technology Data Exchange (ETDEWEB)

    Brown, D. J. A.; Collier Cameron, A.; Enoch, B.; Miller, G. R. M. [SUPA, School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews, Fife KY16 9SS (United Kingdom); Diaz, R. F. [LAM (Laboratoire d' Astrophysique de Marseille), Aix Marseille Universite, CNRS, UMR 7326, F-13388 Marseille (France); Doyle, A. P.; Smalley, B.; Anderson, D. R.; Hellier, C.; Maxted, P. F. L. [Astrophysics Group, School of Physical and Geographical Sciences, Lennard-Jones Building, Keele University, Staffordshire ST5 5BG (United Kingdom); Gillon, M. [Institut d' Astrophysique et de Geophysique, Universite de Liege, Allee du 6 Aout, 17 (Bat. B5C) Sart Tilman, B-4000 Liege (Belgium); Lendl, M.; Triaud, A. H. M. J.; Queloz, D. [Observatoire Astronomique de l' Universite de Geneve, 51 Chemin des Maillettes, CH-1290 Sauverny (Switzerland); Pollacco, D. [Astrophysics Research Centre, School of Mathematics and Physics, Queen' s University, University Road, Belfast BT7 1NN (United Kingdom); Boisse, I. [Centro de Astrofisica, Universidade do Porto, Rua das Estrelas, 4150-762 Porto (Portugal); Hebrard, G., E-mail: djab@st-andrews.ac.uk [Institut dAstrophysique de Paris, UMR7095 CNRS, Universite Pierre and Marie Curie, 98bis boulevard Arago, F-75014 Paris (France)

    2012-12-01

    We present measurements of the spin-orbit alignment angle, {lambda}, for the hot Jupiter systems WASP-32, WASP-38, and HAT-P-27/WASP-40, based on data obtained using the HARPS spectrograph. We analyze the Rossiter-McLaughlin effect for all three systems and also carry out Doppler tomography for WASP-32 and WASP-38. We find that WASP-32 (T {sub eff} = 6140{sup +90} {sub -100} K) is aligned, with an alignment angle of {lambda} = 10.{sup 0}5{sup +6.4} {sub -6.5} obtained through tomography, and that WASP-38 (T {sub eff} = 6180{sup +40} {sub -60} K) is also aligned, with tomographic analysis yielding {lambda} = 7.{sup 0}5{sup +4.7} {sub -6.1}. The latter result provides an order-of-magnitude improvement in the uncertainty in {lambda} compared to the previous analysis of Simpson et al. We are only able to loosely constrain the angle for HAT-P-27/WASP-40 (T{sub eff} = 5190{sup +160} {sub -170} K) to {lambda} = 24.{sup 0}2{sup +76.0}{sub -44.5}, owing to the poor signal-to-noise ratio of our data. We consider this result a non-detection under a slightly updated version of the alignment test of Brown et al. We place our results in the context of the full sample of spin-orbit alignment measurements, finding that they provide further support for previously established trends.

  18. Analysis of Hansen's Inferior and Superior Partial Anomalies and the Division of the Elliptic Orbit into Two Segments

    Science.gov (United States)

    Sharaf, M. A.; Saad, A. S.

    2017-10-01

    In this paper, a novel analysis was established to prove how Hansen's inferior and superior partial anomalies k and k_1 can divide the elliptic orbit into two segments. The analysis depends on the departures of r (for k) and 1/r (for k1) from their minima. By these departures, we can find: (i) Transformations relating the eccentric anomaly to k and the true anomaly to k1. (ii) Expressions for k and k_1 in terms of the orbital elements. (iii) The interpretation and the intervals of definition of two moduli (X, S) related to k and k_1. (iv) The extreme values of r and the elliptic equations in terms of k and k1. (v) For r' and r'', the modulus X as a measure of the asymmetry of r' (or r'') from r'' (or r'), and the modulus S12 as a measure of the asymmetry of r' and r'' from the minimum value of r. (vi) A description of the segments represented by k and k1. (vii) The relative position of the radius vector at k0° and k1=180°.

  19. Synthesis, solid-state structure, and bonding analysis of a homoleptic beryllium azide

    Energy Technology Data Exchange (ETDEWEB)

    Naglav, Dominik; Tobey, Briac; Lyhs, Benjamin; Roemer, Beate; Blaeser, Dieter; Woelper, Christoph; Jansen, Georg; Schulz, Stephan [Faculty of Chemistry and Center for Nanointegration Duisburg-Essen (Cenide), Duisburg-Essen Univ., Essen (Germany)

    2017-07-10

    [Ph{sub 4}P]{sub 2}[Be(N{sub 3}){sub 4}] (1) and [PNP]{sub 2}[Be(N{sub 3}){sub 4}] (2; PNP=Ph{sub 3}PNPPh{sub 3}) were synthesized by reacting Be(N{sub 3}){sub 2} with [Ph{sub 4}P]N{sub 3} and [PNP]N{sub 3}. Compound 1 represents the first structurally characterized homoleptic beryllium azide. The electronic structure and bonding situation in the tetraazidoberyllate dianion [Be(N{sub 3}){sub 4}]{sup 2-} were investigated by quantum-chemical calculations (NPA, ELF, LOL). (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Bond Market Analysis: the Main Constraints in the Research of 21st Century

    Directory of Open Access Journals (Sweden)

    Ieva Astrauskaitė

    2013-09-01

    Full Text Available Searching for alternative source of bank financing, the view on capital market is taken. Recent research on capital market issues are arranged into four dimensions: theory and assumptions of efficient capital market, government’s role in it, other distortions and global interrelatedness. Main investigations are decentralized and visualized in “theoretical eight” model. Conclusions made on the diversity of interpretation of market efficiency, strongly expressed demand of information symmetry, soft actions of governments and the value of foreign performance in domestic markets. Furthermore, new approach to the classification of countries by their maturity in capital market is argued. The state of art of 2009-2012 of bond market and government debt is briefly described.

  1. SEM/XPS analysis of fractured adhesively bonded graphite fibre-reinforced polyimide composites

    Science.gov (United States)

    Devilbiss, T. A.; Messick, D. L.; Wightman, J. P.; Progar, D. J.

    1985-01-01

    The surfaces of the graphite fiber-reinforced polyimide composites presently pretreated prior to bonding with polyimide adhesive contained variable amounts of a fluoropolymer, as determined by X-ray photoelectron spectroscopy. Lap shear strengths were determined for unaged samples and for those aged over 500- and 1000-hour periods at 177 and 232 C. Unaged sample lap strengths, which were the highest obtained, exhibited no variation with surface pretreatment, but a significant decrease is noted with increasing aging temperature. These thermally aged samples, however, had increased surface fluorine concentration, while a minimal concentration was found in unaged samples. SEM demonstrated a progressive shift from cohesive to adhesive failure for elevated temperature-aged composites.

  2. Multivariate Analysis of Short and Long-Impact Indicators for Corporate Bond Market Development

    Directory of Open Access Journals (Sweden)

    Ieva Astrauskaitė

    2016-06-01

    Full Text Available An additional instrument or established access to the capital market funding would increase business opportunities for performance, development, growth, channeling financing for sustainable and long-term economic growth and job creation. Capital market and its level of development or further development opportunities are exposed to different factors. Clear identification of them mobilizes the attention of accurate and useful decisions or actions influencing the expected results, their adoption and implementation, monitoring. With the purpose to identify a set of factors influencing the capital market deve lopment as well as to introduce a model of their short term and long term impact projections, the ARDL model for the US and Lithuanian cases is introduced. The concluding remarks state on different legal and regulatory framework, banking sector and ICT measures exposures to the different stages of the corporate bond market development.

  3. Single Event Upset Analysis: On-orbit performance of the Alpha Magnetic Spectrometer Digital Signal Processor Memory aboard the International Space Station

    Science.gov (United States)

    Li, Jiaqiang; Choutko, Vitaly; Xiao, Liyi

    2018-03-01

    Based on the collection of error data from the Alpha Magnetic Spectrometer (AMS) Digital Signal Processors (DSP), on-orbit Single Event Upsets (SEUs) of the DSP program memory are analyzed. The daily error distribution and time intervals between errors are calculated to evaluate the reliability of the system. The particle density distribution of International Space Station (ISS) orbit is presented and the effects from the South Atlantic Anomaly (SAA) and the geomagnetic poles are analyzed. The impact of solar events on the DSP program memory is carried out combining data analysis and Monte Carlo simulation (MC). From the analysis and simulation results, it is concluded that the area corresponding to the SAA is the main source of errors on the ISS orbit. Solar events can also cause errors on DSP program memory, but the effect depends on the on-orbit particle density.

  4. Mutational analysis of Kex2 recognition sites and a disulfide bond in tannase from Aspergillus oryzae.

    Science.gov (United States)

    Koseki, Takuya; Otsuka, Motohiro; Mizuno, Toshiyuki; Shiono, Yoshihito

    2017-01-22

    Aspergillus oryzae tannase (AoTanA), which contains two Kex2 recognition sites at positions Arg311 and Arg316, consists of two subunits that are generated by the cleavage of tannase gene product by the Kex2 protease. Based on the crystal structure of feruloyl esterase from Aspergillus oryzae (AoFaeB), which has been classified as a member of the fungal tannase family, the catalytic triad residues of AoTanA are predicted to be Ser195, Asp455, and His501, with the serine and histidine residues brought together by a disulfide bond of the neighboring cysteines, Cys194 and Cys502. In this study, we investigated the functional role of the Kex2 recognition sites and disulfide bond between the neighboring cysteines in AoTanA. We constructed a double variant (R311A/R316A), a seven amino-acid deletion variant of region Lys310-Arg316 (ΔKR), and two single variants (C194A and C502A). While the R311A/R316A variant exhibited the two bands similar to wild type by SDS-PAGE after treatment with endoglycosidase H, the ΔKR variant exhibited only one band. R311A/R316A variation had no effect on tannase activity and stability. Meanwhile, the ΔKR variant exhibited higher activity compared to the wild-type. The activities of the C194A and C502A variants decreased considerably (<0.24% of the wild-type) toward methyl gallate. Copyright © 2016 Elsevier Inc. All rights reserved.

  5. Orbital transfer vehicle concept definition and system analysis study. Volume 2: OTV concept definition and evaluation. Book 1: Mission and system requirements

    Science.gov (United States)

    Kofal, Allen E.

    1987-01-01

    The mission and system requirements for the concept definition and system analysis of the Orbital Transfer Vehicle (OTV) are established. The requirements set forth constitute the single authority for the selection, evaluation, and optimization of the technical performance and design of the OTV. This requirements document forms the basis for the Ground and Space Based OTV concept definition analyses and establishes the physical, functional, performance and design relationships to STS, Space Station, Orbital Maneuvering Vehicle (OMV), and payloads.

  6. Validation of the Malay Version of the Parental Bonding Instrument among Malaysian Youths Using Exploratory Factor Analysis.

    Science.gov (United States)

    Muhammad, Noor Azimah; Shamsuddin, Khadijah; Omar, Khairani; Shah, Shamsul Azhar; Mohd Amin, Rahmah

    2014-01-01

    Parenting behaviour is culturally sensitive. The aims of this study were (1) to translate the Parental Bonding Instrument into Malay (PBI-M) and (2) to determine its factorial structure and validity among the Malaysian population. The PBI-M was generated from a standard translation process and comprehension testing. The validation study of the PBI-M was administered to 248 college students aged 18 to 22 years. Participants in the comprehension testing had difficulty understanding negative items. Five translated double negative items were replaced with five positive items with similar meanings. Exploratory factor analysis showed a three-factor model for the PBI-M with acceptable reliability. Four negative items (items 3, 4, 8, and 16) and item 19 were omitted from the final PBI-M list because of incorrect placement or low factor loading (parenting style. Confirmatory factor analysis may further support this finding. Malaysia, parenting, questionnaire, validity.

  7. A comparison of finite element analysis with in vitro bond strength tests of the bracket-cement-enamel system

    NARCIS (Netherlands)

    Algera, T.J.; Feilzer, A.J.; Prahl-Andersen, B.; Kleverlaan, C.J.

    2011-01-01

    The aim of this study was to determine the in vitro shear bond strength (SBS) and tensile bond strength (TBS) of 45 metal brackets bonded with Transbond XT to bovine enamel. The SBS was determined by loading the short and the long sides of the bracket base. Testing took place after storage of the

  8. A retrospective analysis of different modalities for treatment of primary orbital non-Hodgkin's lymphomas

    International Nuclear Information System (INIS)

    Esik, Olga; Ikeda, H.; Mukai, K.; Kaneko, A.

    1996-01-01

    We have reviewed 37 patients with primary orbital lymphoma, using the Ann Arbor criteria and the Working Formulation and its modification. Thirty-one patients had stage I disease, four stage II, one stage III and one stage IV. The male to female ratio was 2.7:1. There were 34 low-grade tumours (including 24 mantle zone) and three intermediate-grade. Patients were divided into three groups according to their primary treatment. Group 1: radiotherapy (17 cases); Group 2: surgery alone (13 cases); Group 3: chemotherapy (seven cases). Patients were followed up from 5 months to 24.3 years, with a mean and median of 7.6 and 6.2 years, respectively. The BMDP software package was used for survival estimation (Kaplan-Meier) and determination of prognostic variable (univariate Cox regression). Local relapse-free survival at 10 years was 100% in Group 1, 0% in Group 2 and 42% in Group 3 with a statistically significant difference (p < 0.01) in favour of radiotherapy. Statistically significant good prognostic features were: complete remission (CR) in response to initial treatment, primary radiotherapy and older age. For stage I cases, there was no difference in distant relapse-free survival in the three groups. The overall cause-specific survival for stage I patients at 10 years was 100% for each group and at 20 years was 100, 67 and 0% for Group 1, 2 and 3. The difference between the primary radiotherapy and chemotherapy-treated groups was significant at the p = 0.08 level. Statistically significant prognostic factors were early stage, low-grade histology and primary radiotherapy. In one patient, ptosis and diplopia appeared after surgery. One case of glaucoma required enucleation, one patient suffered severe dry eye syndrome. All patients ((11(11))) in whom the lens received direct radiation developed cataracts of different degrees if follow-up was long enough. Cataract formation was prevented by adequate lens shielding. One patient in CR from a stage I low-grade tumour died

  9. Experimental analysis of bonding in steel bars glued into chestnut and tali timber

    Directory of Open Access Journals (Sweden)

    Otero Chans, D.

    2010-03-01

    Full Text Available This article summarizes the results of an extensive experiment designed to determine the effect of geometric and mechanical parameters on the axial strength of the bonds formed when threaded steel bars are glued into sawn hardwood timber. The studies conducted to date on glued wood joints have focused primarily on softwood glued laminated timber or glulam. In the present study, specimens made from two hardwood species with very different physical and mechanical properties were used to evaluate the effect of wood characteristics on the axial strength of such bonds. Several geometries were tested by loading a total of 190 specimens to failure. The ultimate load values found for the specimens were compared to the design values proposed in the final draft version of Eurocode 5 (prEN 1995-1-1(2001.

    En el presente artículo se resumen los resultados de una amplia campaña experimental encaminada a evaluar la influencia de los distintos parámetros geométricos y mecánicos en la capacidad resistente de uniones realizadas con barras roscadas de acero encoladas en madera aserrada de frondosa. Los estudios existentes en el campo de las uniones encoladas en madera se han centrado fundamentalmente en el análisis de uniones realizadas en madera laminada de especies coníferas. Con objeto de evaluar la influencia de las características de la madera en la capacidad resistente de la unión se ensayaron probetas realizadas con dos especies de madera frondosa de características físicas y mecánicas muy diferentes. Se utilizaron diversas configuraciones geométricas. Un total de 190 probetas han sido ensayadas hasta rotura. Los valores de carga de rotura alcanzados por las probetas se han comparado además con los valores de cálculo propuestos por el Eurocódigo 5, en su versión de borrador final prEN 1995-1-1(2001.

  10. Surface analysis applied to metal-ceramic and bioceramic interfacial bonding

    International Nuclear Information System (INIS)

    Smart, R.St.C.; Arora, P.S.; Steveson, M.; Kawashima, N.; Cavallaro, G.P.; Ming, H.; Skinner, W.M.

    1999-01-01

    Full text: Low temperature plasma reactions, combined with sol-gel coatings, have been used to produce a variety of ceramic surface layers on metal substrates and interfacial layers between metals and oxides or other ceramics. These layers can be designed to be compositionally and functionally graded from the metal to bulk ceramic material, eg. silica, alumina, hydroxyapatite. The graded layers are generally <50nm thick, continuous, fully bonded to the substrate and deformable without disbonding. The objectives in design of these layers have been to produce: metal surfaces protected from oxidation, corrosion and acid attack; improved metal-ceramic bonding; and bioceramic titanium-based interfaces to bioactive hydroxyapatite for improved dental and medical implants. Modified Auger parameter studies for Si in XPS spectra show that the structure on the metal surfaces grades from amorphous, dehydroxylated silica on the outer surface through layer silicates, chain silicates, pyrosilicates to orthosilicates close to the metal interface. At the metal interface, detached grains of the metal are imaged with interpenetration of the oxide and silicate species linking the layer to the oxidised metal surface. The ∼30nm layer has a substantially increased frictional load compared with the untreated oxidised metal, i.e. behaviour consistent with either stronger adhesion of the coating to the substrate or a harder surface. The composition, structure and thickness of these layers can be controlled by the duration of each plasma reaction and the choice of the final reagent. The mechanisms of reaction in each process step have been elucidated with a combination of XPS, TOF-SIMS, TEM, SEM and FTIR. Similar, graded titanium/oxide/silicate/silica ceramic surface layers have been shown to form using the low temperature plasma reactions on titanium alloys used in medical and dental implants. Thicker (i.e. μm) overlayers of ceramic materials can be added to the graded surface layers

  11. Bonding and Bridging Forms of Social Capital in Wildlife Tourism Microentrepreneurship: An Application of Social Network Analysis

    Directory of Open Access Journals (Sweden)

    Birendra KC

    2018-01-01

    Full Text Available Tourism has been recognized as an important economic sector, requiring a high degree of involvement from the entrepreneurial sector to diversify tourism products and services to meet increasing demand. Tourism is often considered a tool for economic development and a strategy to improve the livelihoods of rural citizens. Specifically, nature-based tourism, such as wildlife tourism, is growing faster than tourism in general, providing a myriad of opportunities for small-scale entrepreneurial engagement. However, several obstacles exist for these small-scale tourism enterprises, such as a lack of social capital. This study examined a network of wildlife tourism microentrepreneurs for bonding and bridging forms of social capital using a social network analysis approach, where bonding and bridging social capital have their own interpretation. Thirty-seven in-person interviews were conducted with wildlife tourism microentrepreneurs from North Carolina’s Pamlico Sound Region. The study revealed that microentrepreneurs interacted with each other in a bridging network structure. The ability to reciprocate with other members of the network was essential for business success. The results identified four key bridging ties connecting potential sub-groups in the network, connected to each other in a redundant fashion. We concluded that the formation of a bridging network structure was a function of entrepreneurial phenomena that may not promote a highly trusted, well-connected network. The findings and implications are further discussed in the paper.

  12. Design and analysis of a single stage to orbit nuclear thermal rocket reactor engine

    International Nuclear Information System (INIS)

    Labib, Satira; King, Jeffrey

    2015-01-01

    Graphical abstract: - Highlights: • Three NTR reactors are optimized for the single stage launch of 1–15 MT payloads. • The proposed rocket engines have specific impulses in excess of 700 s. • Reactivity and submersion criticality requirements are satisfied for each reactor. - Abstract: Recent advances in the development of high power density fuel materials have renewed interest in nuclear thermal rockets (NTRs) as a viable propulsion technology for future space exploration. This paper describes the design of three NTR reactor engines designed for the single stage to orbit launch of payloads from 1 to 15 metric tons. Thermal hydraulic and rocket engine analyses indicate that the proposed rocket engines are able to reach specific impulses in excess of 800 s. Neutronics analyses performed using MCNP5 demonstrate that the hot excess reactivity, shutdown margin, and submersion criticality requirements are satisfied for each NTR reactor. The reactors each consist of a 40 cm diameter core packed with hexagonal tungsten cermet fuel elements. The core is surrounded by radial and axial beryllium reflectors and eight boron carbide control drums. The 40 cm long reactor meets the submersion criticality requirements (a shutdown margin of at least $1 subcritical in all submersion scenarios) with no further modifications. The 80 and 120 cm long reactors include small amounts of gadolinium nitride as a spectral shift absorber to keep them subcritical upon submersion in seawater or wet sand following a launch abort

  13. Overview of the LARES Mission: orbit, error analysis and technological aspects

    International Nuclear Information System (INIS)

    Ciufolini, Ignazio; Paolozzi, Antonio; Paris, Claudio

    2012-01-01

    LARES (LAser RElativity Satellite), is an Italian Space Agency (ASI) mission to be launched beginning of 2012 with the new European launch vehicle, VEGA; the launch opportunity was provided by the European Space Agency (ESA). LARES is a laser ranged satellite; it will be launched into a nearly circular orbit, with an altitude of 1450 km and an inclination of 69.5 degrees. The goal of the mission is the measurement of the Lense-Thirring effect with an uncertainty of few percent; such a small uncertainty will be achieved using LARES data together with data from the LAGEOS I (NASA) and LAGEOS II (NASA and ASI) satellites, and because GRACE mission (NASA-CSR and DLR-GFZ) is improving Earth's gravity field models. This paper describes LARES experiment along with the principal error sources affecting the measurement. Furthermore, some engineering aspects of the mission, in particular the structure and materials of the satellite (designed in order to minimize the non-gravitational perturbations), are described.

  14. Design and analysis of a single stage to orbit nuclear thermal rocket reactor engine

    Energy Technology Data Exchange (ETDEWEB)

    Labib, Satira, E-mail: Satira.Labib@duke-energy.com; King, Jeffrey, E-mail: kingjc@mines.edu

    2015-06-15

    Graphical abstract: - Highlights: • Three NTR reactors are optimized for the single stage launch of 1–15 MT payloads. • The proposed rocket engines have specific impulses in excess of 700 s. • Reactivity and submersion criticality requirements are satisfied for each reactor. - Abstract: Recent advances in the development of high power density fuel materials have renewed interest in nuclear thermal rockets (NTRs) as a viable propulsion technology for future space exploration. This paper describes the design of three NTR reactor engines designed for the single stage to orbit launch of payloads from 1 to 15 metric tons. Thermal hydraulic and rocket engine analyses indicate that the proposed rocket engines are able to reach specific impulses in excess of 800 s. Neutronics analyses performed using MCNP5 demonstrate that the hot excess reactivity, shutdown margin, and submersion criticality requirements are satisfied for each NTR reactor. The reactors each consist of a 40 cm diameter core packed with hexagonal tungsten cermet fuel elements. The core is surrounded by radial and axial beryllium reflectors and eight boron carbide control drums. The 40 cm long reactor meets the submersion criticality requirements (a shutdown margin of at least $1 subcritical in all submersion scenarios) with no further modifications. The 80 and 120 cm long reactors include small amounts of gadolinium nitride as a spectral shift absorber to keep them subcritical upon submersion in seawater or wet sand following a launch abort.

  15. Space Shuttle Orbiter Wing-Leading-Edge Panel Thermo-Mechanical Analysis for Entry Conditions

    Science.gov (United States)

    Knight, Norman F., Jr.; Song, Kyongchan; Raju, Ivatury S.

    2010-01-01

    Linear elastic, thermo-mechanical stress analyses of the Space Shuttle Orbiter wing-leading-edge panels is presented for entry heating conditions. The wing-leading-edge panels are made from reinforced carbon-carbon and serve as a part of the overall thermal protection system. Three-dimensional finite element models are described for three configurations: integrated configuration, an independent single-panel configuration, and a local lower-apex joggle segment. Entry temperature conditions are imposed and the through-the-thickness response is examined. From the integrated model, it was concluded that individual panels can be analyzed independently since minimal interaction between adjacent components occurred. From the independent single-panel model, it was concluded that increased through-the-thickness stress levels developed all along the chord of a panel s slip-side joggle region, and hence isolated local joggle sections will exhibit the same trend. From the local joggle models, it was concluded that two-dimensional plane-strain models can be used to study the influence of subsurface defects along the slip-side joggle region of these panels.

  16. Exploratory orbit analysis of Tevatron helical upgrade: One: A first look

    International Nuclear Information System (INIS)

    Michelotti, L.; Saritepe, S.

    1989-04-01

    A key feature of the Tevatron upgrade is the placement of proton and anti-proton bunches on the branches of a double helix which winds around the current closed orbit. Electrostatic separators will transfer the bunches on and off the double helix so that they experience head-on collisions only at the experimental areas, B0 and D0, all other encounters occurring at large transverse separation. In this way the number of bunches, and the luminosity, can be increased without a proportional growth in the beam-beam tune shift. The scenario raises a number of beam dynamics issues, especially (a) the consequences of sampling magnetic fields far from the magnets' center lines, and (b) the effects of the long-range beam-beam interaction. This report presents the results of calculations and simulations done to date to explore (b); a Fermilab team have been studying (a), both experimentally and theoretically, but we shall not review those efforts here. 9 refs., 17 figs

  17. Quantum mechanical analysis of the equilateral triangle billiard: Periodic orbit theory and wave packet revivals

    International Nuclear Information System (INIS)

    Doncheski, M.A.; Robinett, R.W.

    2002-01-01

    Using the fact that the energy eigenstates of the equilateral triangle infinite well (or billiard) are available in closed form, we examine the connections between the energy eigenvalue spectrum and the classical closed paths in this geometry, using both periodic orbit theory and the short-term semi-classical behavior of wave packets. We also discuss wave packet revivals and show that there are exact revivals, for all wave packets, at times given by T rev =9μa 2 /4(h/2π) where a and μ are the length of one side and the mass of the point particle, respectively. We find additional cases of exact revivals with shorter revival times for zero-momentum wave packets initially located at special symmetry points inside the billiard. Finally, we discuss simple variations on the equilateral (60 deg. -60 deg. -60 deg. ) triangle, such as the half equilateral (30 deg. -60 deg. -90 deg.) triangle and other 'foldings', which have related energy spectra and revival structures

  18. 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.

    1992-01-01

    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)

  19. Orbital transport

    International Nuclear Information System (INIS)

    Oertel, H. Jr.; Koerner, H.

    1993-01-01

    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

  20. Robust fault detection in bond graph framework using interval analysis and Fourier-Motzkin elimination technique

    Science.gov (United States)

    Jha, Mayank Shekhar; Chatti, Nizar; Declerck, Philippe

    2017-09-01

    This paper addresses the fault diagnosis problem of uncertain systems in the context of Bond Graph modelling technique. The main objective is to enhance the fault detection step based on Interval valued Analytical Redundancy Relations (named I-ARR) in order to overcome the problems related to false alarms, missed alarms and robustness issues. These I-ARRs are a set of fault indicators that generate the interval bounds called thresholds. A fault is detected once the nominal residuals (point valued part of I-ARRs) exceed the thresholds. However, the existing fault detection method is limited to parametric faults and it presents various limitations with regards to estimation of measurement signal derivatives, to which I-ARRs are sensitive. The novelties and scientific interest of the proposed methodology are: (1) to improve the accuracy of the measurements derivatives estimation by using a dedicated sliding mode differentiator proposed in this work, (2) to suitably integrate the Fourier-Motzkin Elimination (FME) technique within the I-ARRs based diagnosis so that measurements faults can be detected successfully. The latter provides interval bounds over the derivatives which are included in the thresholds. The proposed methodology is studied under various scenarios (parametric and measurement faults) via simulations over a mechatronic torsion bar system.

  1. Experiment-Based Sensitivity Analysis of Scaled Carbon-Fiber-Reinforced Elastomeric Isolators in Bonded Applications

    Directory of Open Access Journals (Sweden)

    Farshad Hedayati Dezfuli

    2016-01-01

    Full Text Available Fiber-reinforced elastomeric isolators (FREIs are a new type of elastomeric base isolation systems. Producing FREIs in the form of long laminated pads and cutting them to the required size significantly reduces the time and cost of the manufacturing process. Due to the lack of adequate information on the performance of FREIs in bonded applications, the goal of this study is to assess the performance sensitivity of 1/4-scale carbon-FREIs based on the experimental tests. The scaled carbon-FREIs are manufactured using a fast cold-vulcanization process. The effect of several factors including the vertical pressure, the lateral cyclic rate, the number of rubber layers, and the thickness of carbon fiber-reinforced layers are explored on the cyclic behavior of rubber bearings. Results show that the effect of vertical pressure on the lateral response of base isolators is negligible. However, decreasing the cyclic loading rate increases the lateral flexibility and the damping capacity. Additionally, carbon fiber-reinforced layers can be considered as a minor source of energy dissipation.

  2. A method for volume determination of the orbit and its contents by high resolution axial tomography and quantitative digital image analysis.

    Science.gov (United States)

    Cooper, W C

    1985-01-01

    The various congenital and acquired conditions which alter orbital volume are reviewed. Previous investigative work to determine orbital capacity is summarized. Since these studies were confined to postmortem evaluations, the need for a technique to measure orbital volume in the living state is presented. A method for volume determination of the orbit and its contents by high-resolution axial tomography and quantitative digital image analysis is reported. This procedure has proven to be accurate (the discrepancy between direct and computed measurements ranged from 0.2% to 4%) and reproducible (greater than 98%). The application of this method to representative clinical problems is presented and discussed. The establishment of a diagnostic system versatile enough to expand the usefulness of computerized axial tomography and polytomography should add a new dimension to ophthalmic investigation and treatment.

  3. Suomi National Polar-Orbiting Partnership Visible Infrared Imaging Radiometer Suite Polarization Sensitivity Analysis

    Science.gov (United States)

    Sun, Junqiang; Xiong, Xiaoxiong; Waluschka, Eugene; Wang, Menghua

    2016-01-01

    The Visible Infrared Imaging Radiometer Suite (VIIRS) is one of five instruments onboard the Suomi National Polar-Orbiting Partnership (SNPP) satellite that launched from Vandenberg Air Force Base, California, on October 28, 2011. It is a whiskbroom radiometer that provides +/-56.28deg scans of the Earth view. It has 22 bands, among which 14 are reflective solar bands (RSBs). The RSBs cover a wavelength range from 410 to 2250 nm. The RSBs of a remote sensor are usually sensitive to the polarization of incident light. For VIIRS, it is specified that the polarization factor should be smaller than 3% for 410 and 862 nm bands and 2.5% for other RSBs for the scan angle within +/-45deg. Several polarization sensitivity tests were performed prelaunch for SNPP VIIRS. The first few tests either had large uncertainty or were less reliable, while the last one was believed to provide the more accurate information about the polarization property of the instrument. In this paper, the measured data in the last polarization sensitivity test are analyzed, and the polarization factors and phase angles are derived from the measurements for all the RSBs. The derived polarization factors and phase angles are band, detector, and scan angle dependent. For near-infrared bands, they also depend on the half-angle mirror side. Nevertheless, the derived polarization factors are all within the specification, although the strong detector dependence of the polarization parameters was not expected. Compared to the Moderate Resolution Imaging Spectroradiometer on both Aqua and Terra satellites, the polarization effect on VIIRS RSB is much smaller.

  4. Pooled analysis of the CONFIRM Registries: outcomes in renal disease patients treated for peripheral arterial disease using orbital atherectomy.

    Science.gov (United States)

    Lee, Michael S; Yang, Tae; Adams, George L; Mustapha, Jihad; Das, Tony

    2014-08-01

    Patients with renal disease typically have severely calcified peripheral arterial disease. As a result, this population may have worse clinical outcomes following endovascular intervention compared to patients without renal insufficiency. Clinical trials typically exclude this patient population. Analysis of the CONFIRM I-III registries revealed 1105 patients with renal disease (1777 lesions) and 1969 patients without renal disease (2907 lesions) who underwent orbital atherectomy. This subanalysis compared the composite procedural complication rate including dissection, perforation, slow flow, vessel closure, spasm, embolism, and thrombus formation in patients with and without renal disease. Patients with renal disease had a higher prevalence of diabetes (Patherectomy resulted in similar low rates of procedural complications in the renal disease group compared with the non-renal disease group despite more unfavorable baseline clinical and lesion characteristics in the renal disease group.

  5. Isogyres - Manifestation of Spin-orbit interaction in uniaxial crystal: A closed-fringe Fourier analysis of conoscopic interference

    Science.gov (United States)

    Samlan, C. T.; Naik, Dinesh N.; Viswanathan, Nirmal K.

    2016-09-01

    Discovered in 1813, the conoscopic interference pattern observed due to light propagating through a crystal, kept between crossed polarizers, shows isochromates and isogyres, respectively containing information about the dynamic and geometric phase acquired by the beam. We propose and demonstrate a closed-fringe Fourier analysis method to disentangle the isogyres from the isochromates, leading us to the azimuthally varying geometric phase and its manifestation as isogyres. This azimuthally varying geometric phase is shown to be the underlying mechanism for the spin-to-orbital angular momentum conversion observed in a diverging optical field propagating through a z-cut uniaxial crystal. We extend the formalism to study the optical activity mediated uniaxial-to-biaxial transformation due to a weak transverse electric field applied across the crystal. Closely associated with the phase and polarization singularities of the optical field, the formalism enables us to understand crystal optics in a new way, paving the way to anticipate several emerging phenomena.

  6. Numerical Analysis of Warpage Induced by Thermo-Compression Bonding Process of Cu Pillar Bump Flip Chip Package

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Oh Young; Jung, Hoon Sun; Lee, Jung Hoon; Choa, Sung-Hoon [Seoul Nat’l Univ. of Science and Technology, Seoul (Korea, Republic of)

    2017-06-15

    In flip chip technology, the conventional solder bump has been replaced with a copper (Cu) pillar bump owing to its higher input/output (I/O) density, finer pitch, and higher reliability. However, Cu pillar bump technology faces several issues, such as interconnect shorting and higher low-k stress due to stiffer Cu pillar structure when the conventional reflow process is used. Therefore, the thermal compression bonding (TCB) process has been adopted in the flip chip attachment process in order to reduce the package warpage and stress. In this study, we investigated the package warpage induced during the TCB process using a numerical analysis. The warpage of the TCB process was compared with that of the reflow process.

  7. Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

    International Nuclear Information System (INIS)

    Mauri, Francesco; Pasquarello, Alfredo; Pfrommer, Bernd G.; Yoon, Young-Gui; Louie, Steven G.

    2000-01-01

    The correlation between 29 Si chemical shifts and Si-O-Si bond angles in SiO 2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degree sign ) and the standard deviation (11 degree sign ) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses. (c) 2000 The American Physical Society

  8. Halogen bonding from a hard and soft acids and bases perspective: investigation by using density functional theory reactivity indices.

    Science.gov (United States)

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

    2013-01-07

    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.

  9. 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.

    2012-01-01

    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.

  10. Analysis on Adhesively-Bonded Joints of FRP-steel Composite Bridge under Combined Loading: Arcan Test Study and Numerical Modeling

    Directory of Open Access Journals (Sweden)

    Xu Jiang

    2016-01-01

    Full Text Available The research presented in this paper is an experimental study and numerical analysis on mechanical behavior of the adhesively-bonded joint between FRP sandwich bridge deck and steel girder. Generally, there are three typical stress states in the adhesively-bonded joint: shear stress, tensile stress, and combination of both. To realize these stress states in the adhesively-bonded joint during tests, a specific loading device is developed with the capacity of providing six different loading angles, which are 0°(pure tension, 18°, 36°, 54°, 72° and 90°(pure shear. Failure modes of adhesively-bonded joints are investigated. It indicates that, for the pure shear loading, the failure mode is the cohesive failure (near the interface between the adhesive layer and the steel support in the adhesive layer. For the pure tensile and combined loading conditions, the failure mode is the combination of fiber breaking, FRP delamination and interfacial adhesion failure between the FRP sandwich deck and the adhesive layer. The load-bearing capacities of adhesive joints under combined loading are much lower than those of the pure tensile and pure shear loading conditions. According to the test results of six angle loading conditions, a tensile/shear failure criterion of the adhesively-bonded joint is obtained. By using Finite Element (FE modeling method, linear elastic simulations are performed to characterize the stress distribution throughout the adhesively-bonded joint.

  11. Bonds Boom.

    Science.gov (United States)

    Reynolds, Cathryn

    1989-01-01

    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…

  12. Weight Analysis of Two-Stage-To-Orbit Reusable Launch Vehicles for Military Applications

    National Research Council Canada - National Science Library

    Caldwell, Richard A

    2005-01-01

    In response to Department of Defense (DoD) requirements for responsive and low-cost space access, this design study provides an objective empty weight analysis of potential reusable launch vehicle (RLV) configurations...

  13. Life Science Research Sample Transfer Technology for On Orbit Analysis, Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — With retirement of the space shuttle program, microgravity researchers can no longer count on bringing experiment samples back to earth for post-flight analysis....

  14. 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 ...

  15. Analysis of molecular species of triacylglycerols from vegetable oils containing fatty acids with non-methylene-interrupted double bonds, by HPLC in the silver-ion mode

    Energy Technology Data Exchange (ETDEWEB)

    Joh, Y.; Kim, S. [Dong A Univ., Pusan (Korea, Republic of)

    1998-10-20

    The possibilities for application of silver ion HPLC to analysis of the triacylglycerols containing conjugate trienoic acids and {Delta}{sup 5}-polymethylene-interrupted acids and proportions of triacylglycerol fractions obtained by silver-ion HPLC from the seed oil of Momordica charantia double bonds were examined, respectively. The triacylglycerols of seed oils containing conjugate trienoic acids such as {alpha}-eleostearic acid (C{sub 18:3 9c,11t,13t}) and punicic acid (C{sub 18:3} {sub 9c,11t,13c}) were resolved by silver-ion HPLC. Fractions were fractionated on the basis of the number and configuration of double bonds in the species, and the elution profile is quite different from that of the species comprising exclusively saturated and unsaturated fatty acids with methylene-interrupted double bonds ; for instance, the species (DT(c2)) composed of one dienoic acid and two conjugate trienoic acids eluted much earlier than the species (D{sub 2}T{sub c}) composed of two dienoic acids and one conjugate trienoic acid, in spite of having larger number of double bonds. This means that the interaction of conjugate double bonds with silver ions is weaker than that of methylene-interrupted double bonds, presumably because of the delocalization of {pi}-electrons in conjugate double bonds. In this instance, the strength of interaction of a conjugate trienoic double bond system with silver ions seemed to be between that of methylene-interrupted dienoic and monoenoic double bond systems. Triacylglycerols of the seeds of Ginkgo biloba have been resolved by HPLC in the silver-ion mode according to the number and position of double bonds. In this instance, the strength of interaction between the {pi}-electrons of double bonds in the fatty acyl residues and silver ions is in the order; C{sub 18:3{omega}3}>C(20:3){Delta}{sup 5,11,14}C{sub 18:3}{Delta}{sup 5,9,12}>= C{sub 18:2{omega}6}>C{sub 18:2}{Delta}{sup 5,9}>C{sub 18:1{omega}9}>C{sub 18:1ome= ga7}. 49 refs., 2 figs., 2 tabs.

  16. The ground support computer and in-orbit survey data analysis program for the SEEP experiment

    International Nuclear Information System (INIS)

    Voss, H.D.; Datlowe, D.W.; Mobilia, J.; Roselle, S.N.

    1985-01-01

    The ground support computer equipment (GSE) and production survey plot and analysis software are described for the Stimulated Emissions of Energetic Particles (SEEP) experiment on the S81-1 satellite. A general purpose satellite data acquisition circuit was developed based on a Z-80 portable microcomputer. By simply changing instrument control software and electrical connectors, automatic testing and control of the various SEEP instruments was accomplished. A new feature incorporated into the SEEP data analysis phase was the development of a correlative data base for all of the SEEP instruments. A CPU efficient survey plot program (with ephemeris) was developed to display the approximate 3100 hours of data, with a time resolution of 0.5 sec, from the ten instrument sensors. The details of the general purpose multigraph algorithms and plot formats are presented. For the first time new associations are being investigated of simultaneous particle, X-ray, optical and plasma density satellite measurements

  17. Stability Analysis of Periodic Orbits in a Class of Duffing-Like Piecewise Linear Vibrators

    KAUST Repository

    El Aroudi, A.

    2014-09-01

    In this paper, we study the dynamical behavior of a Duffing-like piecewise linear (PWL) springmass-damper system for vibration-based energy harvesting applications. First, we present a continuous time single degree of freedom PWL dynamical model of the system. From this PWL model, numerical simulations are carried out by computing frequency response and bifurcation diagram under a deterministic harmonic excitation for different sets of system parameter values. Stability analysis is performed using Floquet theory combined with Fillipov method.

  18. Stability Analysis of Periodic Orbits in a Class of Duffing-Like Piecewise Linear Vibrators

    KAUST Repository

    El Aroudi, A.; Benadero, L.; Ouakad, H.; Younis, Mohammad I.

    2014-01-01

    In this paper, we study the dynamical behavior of a Duffing-like piecewise linear (PWL) springmass-damper system for vibration-based energy harvesting applications. First, we present a continuous time single degree of freedom PWL dynamical model of the system. From this PWL model, numerical simulations are carried out by computing frequency response and bifurcation diagram under a deterministic harmonic excitation for different sets of system parameter values. Stability analysis is performed using Floquet theory combined with Fillipov method.

  19. Diffusion bonding

    International Nuclear Information System (INIS)

    Anderson, R.C.

    1976-01-01

    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

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

    Directory of Open Access Journals (Sweden)

    Sławomir J. Grabowski

    2017-12-01

    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.

  1. Wuhan University Deep-space Orbit Determination and Gravity Recovery System(WUDOGS and Its Application Analysis

    Directory of Open Access Journals (Sweden)

    YE Mao

    2017-03-01

    Full Text Available WUDOGS(Wuhan University deep-space orbit determination and gravity recovery system is a software system designed for deep spacecraft precise orbit determination and planetary gravity recovery, developed independently at Wuhan University. WUDOGS now has the function for Lunar and Mars spacecraft precision orbit determination. Its design pattern and main function are briefly introduced. The cross verification test(CVT between WUDOGS and state of the art planetary precise orbit determination software GEODYN-Ⅱ are elaborated. The results show that:①for orbit propagation, with all the same forces and other configuration, the predicted orbit difference in R,T,N directions are less than 0.3 mm for one month arc, 5×10-3 mm for 2 days arc, compared with GEODYN-Ⅱ;②the difference RMS of computed values of observables for two-way range and two-way range rate is at levels of 0.06 mm and 0.002 mm/s respectively;③for Chinese Chang'E-1 POD, the reconstructed orbit difference between WUDOGS and GEODYN-Ⅱ is at 2 cm level, for ESA MEX POD, the reconstructed orbit difference between WUDOGS and ESA is at 25 m level. Current developing situation of WUDOGS and comparison with international research level show that WUDOGS has a good application prospect, which will be important for meeting the demand of Chinese future planetary exploration and the development of deep space spacecraft POD software.

  2. Kinematic Orbit Determination Method Optimization and Test Analysis for BDS Satellites with Short-arc Tracking Data

    Directory of Open Access Journals (Sweden)

    GUO Rui

    2017-04-01

    Full Text Available Rapid orbit recovery is a puzzle for the BDS satellites after orbit maneuvers. Two kinematic orbit determination methods are studied, with two orbit determination models being established. The receiver system error and serious multipath error exist in the BDS system. The co-location method is proposed to estimate and calibrate the receiver system errors. A CNMC (code noise and multipath correction method is introduced to weaken the multipath error. Therefore the data quality is controlled efficiently for the receivers in the short tracking arc. The GEO/IGSO/MEO real data is emploied to carry out tests and validation. Using 10 min short tracking arc, the kinematic precise orbit determination accuracy is about 3.27 m for the GEOs, and 8.19 m for the IGSOs, and 5.9 m for the MEOs. Rapid orbit determination is achieved, which satisfying the orbit requirements from the BDS RDSS services. The kinematic precise orbit determination method also supports the RDSS service walking up to the global world.

  3. Generalised fracture mechanics approach to the interfacial failure analysis of a bonded steel-concrete joint

    Czech Academy of Sciences Publication Activity Database

    De Corte, W.; Helincks, P.; Boel, V.; Klusák, Jan; Seitl, Stanislav; De Schutter, G.

    2017-01-01

    Roč. 11, č. 42 (2017), s. 147-160 ISSN 1971-8993 R&D Projects: GA MŠk(CZ) LQ1601; GA ČR(CZ) GA16-18702S Institutional support: RVO:68081723 Keywords : Epoxy adhesive * Fracture mechanics * Interfacial properties * Numerical study * Push-out test * Steel-concrete joint Subject RIV: JL - Materials Fatigue, Friction Mechanics OBOR OECD: Audio engineering, reliability analysis

  4. R suite for the Reduction and Analysis of UFO Orbit Data

    Science.gov (United States)

    Campbell-Burns, P.; Kacerek, R.

    2016-02-01

    This paper presents work undertaken by UKMON to compile a suite of simple R scripts for the reduction and analysis of meteor data. The application of R in this context is by no means an original idea and there is no doubt that it has been used already in many reports to the IMO. However, we are unaware of any common libraries or shared resources available to the meteor community. By sharing our work we hope to stimulate interest and discussion. Graphs shown in this paper are illustrative and are based on current data from both EDMOND and UKMON.

  5. Stability Analysis of Periodic Orbits in a Class of Duffing-Like Piecewise Linear Vibrators

    Directory of Open Access Journals (Sweden)

    El Aroudi A.

    2014-01-01

    Full Text Available In this paper, we study the dynamical behavior of a Duffing-like piecewise linear (PWL springmass-damper system for vibration-based energy harvesting applications. First, we present a continuous time single degree of freedom PWL dynamical model of the system. From this PWL model, numerical simulations are carried out by computing frequency response and bifurcation diagram under a deterministic harmonic excitation for different sets of system parameter values. Stability analysis is performed using Floquet theory combined with Fillipov method.

  6. Wald Sequential Probability Ratio Test for Analysis of Orbital Conjunction Data

    Science.gov (United States)

    Carpenter, J. Russell; Markley, F. Landis; Gold, Dara

    2013-01-01

    We propose a Wald Sequential Probability Ratio Test for analysis of commonly available predictions associated with spacecraft conjunctions. Such predictions generally consist of a relative state and relative state error covariance at the time of closest approach, under the assumption that prediction errors are Gaussian. We show that under these circumstances, the likelihood ratio of the Wald test reduces to an especially simple form, involving the current best estimate of collision probability, and a similar estimate of collision probability that is based on prior assumptions about the likelihood of collision.

  7. Optimization of angular setup with proposed β–η chart for solar energy apparatus through Helios orbital analysis

    International Nuclear Information System (INIS)

    Ou, Chung-Jen

    2014-01-01

    Highlights: • Analysis procedure for the angular setup of the SPVS based on Helios orbital analysis is shown. • Average of 61.87% efficiency for the whole year with this fixed-type SPVS is obtained. • Graphical interpretation on proposed β–η chart for estimating SPVS efficiency is presented. - Abstract: Many reports and patents address tracking-type systems to complete and optimized the acquisition of solar energy. However, fixed-type systems contribute the most of the market to the solar photovoltaic system (SPVS) for the existing buildings. Based on this fact, it is important to discuss and understand the feasible setup parameters to achieve the optimum radiation-collection-efficiency of a fixed-type system. The purpose of the present report is to provide the methodology and to investigate the optimum angles of the system facilities through minimum mathematics. The calculations show that for the demonstrated locations, the maximum efficiency for the whole year of a fixed-type system can reach more than 61% efficiency, compared to a total tracking system at the same location and time intervals. Based on these calculations, the appropriate optical system can be designed to improve system performance for the majority buildings requirements in any location

  8. Effect of smear layer deproteinization on bonding of self-etch adhesives to dentin: a systematic review and meta-analysis

    Science.gov (United States)

    Alshaikh, Khaldoan H.; Mahmoud, Salah H.

    2018-01-01

    Objectives The aim of this systematic review was to critically analyze previously published studies of the effects of dentin surface pretreatment with deproteinizing agents on the bonding of self-etch (SE) adhesives to dentin. Additionally, a meta-analysis was conducted to quantify the effects of the above-mentioned surface pretreatment methods on the bonding of SE adhesives to dentin. Materials and Methods An electronic search was performed using the following databases: Scopus, PubMed and ScienceDirect. The online search was performed using the following keywords: ‘dentin’ or ‘hypochlorous acid’ or ‘sodium hypochlorite’ and ‘self-etch adhesive.’ The following categories were excluded during the assessment process: non-English articles, randomized clinical trials, case reports, animal studies, and review articles. The reviewed studies were subjected to meta-analysis to quantify the effect of the application time and concentration of sodium hypochlorite (NaOCl) and hypochlorous acid (HOCl) deproteinizing agents on bonding to dentin. Results Only 9 laboratory studies fit the inclusion criteria of this systematic review. The results of the meta-analysis revealed that the pooled average microtensile bond strength values to dentin pre-treated with deproteinizing agents (15.71 MPa) was significantly lower than those of the non-treated control group (20.94 MPa). Conclusions In light of the currently available scientific evidence, dentin surface pretreatment with deproteinizing agents does not enhance the bonding of SE adhesives to dentin. The HOCl deproteinizing agent exhibited minimal adverse effects on bonding to dentin in comparison with NaOCl solutions. PMID:29765895

  9. Validation of the Malay Version of the Parental Bonding Instrument among Malaysian Youths Using Exploratory Factor Analysis

    Science.gov (United States)

    MUHAMMAD, Noor Azimah; SHAMSUDDIN, Khadijah; OMAR, Khairani; SHAH, Shamsul Azhar; MOHD AMIN, Rahmah

    2014-01-01

    Background: Parenting behaviour is culturally sensitive. The aims of this study were (1) to translate the Parental Bonding Instrument into Malay (PBI-M) and (2) to determine its factorial structure and validity among the Malaysian population. Methods: The PBI-M was generated from a standard translation process and comprehension testing. The validation study of the PBI-M was administered to 248 college students aged 18 to 22 years. Results: Participants in the comprehension testing had difficulty understanding negative items. Five translated double negative items were replaced with five positive items with similar meanings. Exploratory factor analysis showed a three-factor model for the PBI-M with acceptable reliability. Four negative items (items 3, 4, 8, and 16) and item 19 were omitted from the final PBI-M list because of incorrect placement or low factor loading (overprotection factor. All the items loaded positively on their respective factors. Conclusion: The Malaysian population favoured positive items in answering questions. The PBI-M confirmed the three-factor model that consisted of care, autonomy and overprotection. The PBI-M is a valid and reliable instrument to assess the Malaysian parenting style. Confirmatory factor analysis may further support this finding. Keywords: Malaysia, parenting, questionnaire, validity PMID:25977634

  10. The influence of anharmonic core vibrations in the X-ray bond charge analysis of A/sup N/B/sup 8-N/ compounds

    International Nuclear Information System (INIS)

    Pietsch, U.

    1982-01-01

    X-ray structure amplitudes of elemental and A 3 B 5 semiconductors can be described by means of spherical atomic form factors and an additional scattered particle at the position of the centre of the covalent bond between next neighbours named bond charge. For this analysis anharmonic core vibrations were neglegted. In this note the influence is estimated of anharmonic core vibrations on the total structure amplitudes of some zinc-blende compounds (GaAs, ZnSe, CuBr, InSb, and CuCl)

  11. Aligned Carbon Nanotube Arrays Bonded to Solid Graphite Substrates: Thermal Analysis for Future Device Cooling Applications

    Directory of Open Access Journals (Sweden)

    Betty T. Quinton

    2018-05-01

    Full Text Available Carbon nanotubes (CNTs are known for high thermal conductivity and have potential use as nano-radiators or heat exchangers. This paper focuses on the thermal performance of carpet-like arrays of vertically aligned CNTs on solid graphite substrates with the idea of investigating their behavior as a function of carpet dimensions and predicting their performance as thermal interface material (TIM for electronic device cooling. Vertically aligned CNTs were grown on highly oriented pyrolytic graphite (HOPG substrate, which creates a robust and durable all-carbon hierarchical structure. The multi-layer thermal analysis approach using Netzsch laser flash analysis system was used to evaluate their performance as a function of carpet height, from which their thermal properties can be determined. It was seen that the thermal resistance of the CNT array varies linearly with CNT carpet height, providing a unique way of decoupling the properties of the CNT carpet from its interface. This data was used to estimate the thermal conductivity of individual multi-walled nanotube strands in this carpet, which was about 35 W/m-K. The influence of CNT carpet parameters (aerial density, diameter, and length on thermal resistance of the CNT carpet and its potential advantages and limitations as an integrated TIM are discussed.

  12. Cost-effectiveness analysis of orbital atherectomy plus balloon angioplasty vs balloon angioplasty alone in subjects with calcified femoropopliteal lesions

    Directory of Open Access Journals (Sweden)

    Weinstock B

    2014-03-01

    Full Text Available Barry Weinstock,1 Raymond Dattilo,2 Tiffini Diage3 1Orlando Health Heart Institute, Mid-Florida Cardiology Specialists, Orlando, FL, USA; 2Department of Cardiology, St Francis Health Center, Topeka, KS, USA; 3North American Science Association (NAMSA, Sunnyvale, CA, USA Introduction: As cost considerations become increasingly critical when selecting optimal endovascular treatment strategies, a cost-benefit analysis was conducted comparing the Diamondback 360°® Orbital Atherectomy System (OAS (Cardiovascular Systems, Inc., St Paul, MN, USA and balloon angioplasty (BA vs BA alone for treatment of calcified femoropopliteal lesions. Patients and methods: The clinical outcomes from COMPLIANCE 360°, a prospective, multicenter, randomized study comparing OAS+BA vs BA alone for treatment of calcified femoropopliteal lesions, were correlated with cost data and previously published quality of life data. Site of service, hospital charges, and associated medical resource utilization were obtained from Uniform Billing statements for index treatments and associated revascularizations out to 1 year. Hospital costs were estimated using hospital-specific, procedure-specific cost-to-charge ratios. Length of stay and procedural data were collected from participating study sites. Results: Twenty-five subjects with 38 lesions and 25 subjects with 27 lesions were randomized to the OAS+BA and BA-alone groups, respectively. Mean hospital charges (US$51,755 vs US$39,922 and estimated hospital costs (US$15,100 vs US$11,016 were higher for OAS+BA compared with BA alone (not statistically significant. Stent utilization was statistically significantly higher with BA-alone treatment for all subjects (1.1 vs 0.1, P=0.001 and in the subset of subjects with one lesion (1.0 vs 0.1, P<0.00001. There was a significant difference in cost for single-lesion versus multiple-lesion treatment. Using costs and quality-adjusted life years (QALYs for the single-lesion cohort, the 1-year

  13. A fracture mechanics analysis of bonded repaired skin/stiffener structures with inclined central crack

    International Nuclear Information System (INIS)

    Chung, Ki Hyun; Yang, Won Ho; Kim, Cheol; Heo, Sung Pil; Ko, Myung Hoon

    2001-01-01

    Composite patch repair of cracked aircraft structures has been accepted as one of improving fatigue life and attaining better structural integrity. Analysis for the stress intensity factor at the skin/stiffener structure with inclined central crack repaired by composite stiffened panels are developed. A numerical investigation was conducted to characterize the fracture behavior and crack growth behavior. In order to investigate the crack growth direction, Maximum Tangential Stress(MTS) criteria is used. The main objective of this research is the validation of the inclined crack patching design. In this paper, the reduction of stresses intensity factors at the crack-tip and prediction of crack growth direction are determined to evaluate the effects of various non-dimensional design parameter including; composite patch thickness and stiffener distance. The research on cracked structure subjected to mixed mode loading is accomplished and it is evident that more work using different approaches is necessary

  14. Probabilistic Fracture Mechanics Analysis of the Orbiter's LH2 Feedline Flowliner

    Science.gov (United States)

    Bonacuse, Peter J. (Technical Monitor); Hudak, Stephen J., Jr.; Huyse, Luc; Chell, Graham; Lee, Yi-Der; Riha, David S.; Thacker, Ben; McClung, Craig; Gardner, Brian; Leverant, Gerald R.; hide

    2005-01-01

    Work performed by Southwest Research Institute (SwRI) as part of an Independent Technical Assessment (ITA) for the NASA Engineering and Safety Center (NESC) is summarized. The ITA goal was to establish a flight rationale in light of a history of fatigue cracking due to flow induced vibrations in the feedline flowliners that supply liquid hydrogen to the space shuttle main engines. Prior deterministic analyses using worst-case assumptions predicted failure in a single flight. The current work formulated statistical models for dynamic loading and cryogenic fatigue crack growth properties, instead of using worst-case assumptions. Weight function solutions for bivariant stressing were developed to determine accurate crack "driving-forces". Monte Carlo simulations showed that low flowliner probabilities of failure (POF = 0.001 to 0.0001) are achievable, provided pre-flight inspections for cracks are performed with adequate probability of detection (POD)-specifically, 20/75 mils with 50%/99% POD. Measurements to confirm assumed POD curves are recommended. Since the computed POFs are very sensitive to the cyclic loads/stresses and the analysis of strain gage data revealed inconsistencies with the previous assumption of a single dominant vibrant mode, further work to reconcile this difference is recommended. It is possible that the unaccounted vibrational modes in the flight spectra could increase the computed POFs.

  15. Dynamical analysis of bounded and unbounded orbits in a generalized Hénon-Heiles system

    Science.gov (United States)

    Dubeibe, F. L.; Riaño-Doncel, A.; Zotos, Euaggelos E.

    2018-04-01

    The Hénon-Heiles potential was first proposed as a simplified version of the gravitational potential experimented by a star in the presence of a galactic center. Currently, this system is considered a paradigm in dynamical systems because despite its simplicity exhibits a very complex dynamical behavior. In the present paper, we perform a series expansion up to the fifth-order of a potential with axial and reflection symmetries, which after some transformations, leads to a generalized Hénon-Heiles potential. Such new system is analyzed qualitatively in both regimes of bounded and unbounded motion via the Poincaré sections method and plotting the exit basins. On the other hand, the quantitative analysis is performed through the Lyapunov exponents and the basin entropy, respectively. We find that in both regimes the chaoticity of the system decreases as long as the test particle energy gets far from the critical energy. Additionally, we may conclude that despite the inclusion of higher order terms in the series expansion, the new system shows wider zones of regularity (islands) than the ones present in the Hénon-Heiles system.

  16. Brane orbits

    CERN Document Server

    Bergshoeff, Eric A; Riccioni, Fabio

    2012-01-01

    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.

  17. Conformational analysis by quantitative NOE measurements of the β-proton pairs across individual disulfide bonds in proteins

    International Nuclear Information System (INIS)

    Takeda, Mitsuhiro; Terauchi, Tsutomu; Kainosho, Masatsune

    2012-01-01

    NOEs between the β-protons of cysteine residues across disulfide bonds in proteins provide direct information on the connectivities and conformations of these important cross-links, which are otherwise difficult to investigate. With conventional [U- 13 C, 15 N]-proteins, however, fast spin diffusion processes mediated by strong dipolar interactions between geminal β-protons prohibit the quantitative measurements and thus the analyses of long-range NOEs across disulfide bonds. We describe a robust approach for alleviating such difficulties, by using proteins selectively labeled with an equimolar mixture of (2R, 3S)-[β- 13 C; α,β- 2 H 2 ] Cys and (2R, 3R)-[β- 13 C; α,β- 2 H 2 ] Cys, but otherwise fully deuterated. Since either one of the prochiral methylene protons, namely β2 (proS) or β3 (proR), is always replaced with a deuteron and no other protons remain in proteins prepared by this labeling scheme, all four of the expected NOEs for the β-protons across disulfide bonds could be measured without any spin diffusion interference, even with long mixing times. Therefore, the NOEs for the β2 and β3 pairs across each of the disulfide bonds could be observed at high sensitivity, even though they are 25% of the theoretical maximum for each pair. With the NOE information, the disulfide bond connectivities can be unambiguously established for proteins with multiple disulfide bonds. In addition, the conformations around disulfide bonds, namely χ 2 and χ 3 , can be determined based on the precise proton distances of the four β-proton pairs, by quantitative measurements of the NOEs across the disulfide bonds. The feasibility of this method is demonstrated for bovine pancreatic trypsin inhibitor, which has three disulfide bonds.

  18. Romanian government bond market

    Directory of Open Access Journals (Sweden)

    Cornelia POP

    2012-12-01

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

  19. Large orbit neoclassical transport

    International Nuclear Information System (INIS)

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

    1997-01-01

    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

  20. Recent advances in thermal analysis and stability evaluation of insensitive plastic bonded explosives (PBXs)

    International Nuclear Information System (INIS)

    Yan, Qi-Long; Zeman, Svatopluk; Elbeih, Ahmed

    2012-01-01

    Highlights: ► We summarize currently used insensitive polymer based explosives and their ingredients. ► We examine the calculation methods that are suitable for kinetic evaluation of polymer based explosives. ► The calculation method for thermal stability parameters of polymer based explosives are summarized, which mainly include shelf life, explosion delay, critical temperature, thermostability threshold, 500 day cookoff temperature and approximate time to explosion. ► The polymer bases could greatly affect the thermal properties of PBXs, including their thermal stability, kinetic parameters and thermodynamic properties. ► PBXs, containing some innovative energetic fillers such as CL-20, NTO, Fox-12 and BCHMX, are only at design stage, which need more research work in the future. - Abstract: In this paper, several fundamental investigations published over the past decades with regard to the thermal analysis of polymer-based explosives (PBXs) have been briefly reviewed. A number of explosive fillers and polymer bases that were used as their main ingredients of PBXs are summarized herein. In addition, the calculation methods for their decomposition kinetics and thermal stability parameters are also introduced in detail. It was concluded that only PBXs based on HMX, RDX and TATB have been widely investigated, and that some other PBXs containing innovative fillers, such as CL-20, TNAZ, NTO and BCHMX are at the design stage. The isoconversional methods and model fitting procedures are usually used to analyze the discrete thermolysis processes of PBXs. In addition, their thermal stability parameters such as shelf life, explosion delay, critical temperature, thermostability threshold, 500-day cookoff temperature and approximate time to explosion could be calculated easily from the kinetic data.

  1. Orbit-based analysis of nonlinear energetic ion dynamics in tokamaks. II. Mechanisms for rapid chirping and convective amplification

    Energy Technology Data Exchange (ETDEWEB)

    Bierwage, Andreas [National Institutes for Quantum and Radiological Science and Technology, Rokkasho Fusion Institute, Aomori 039-3212 (Japan); Shinohara, Kouji [National Institutes for Quantum and Radiological Science and Technology, Naka Fusion Institute, Ibaraki 311-0193 Japan (Japan)

    2016-04-15

    The nonlinear interactions between shear Alfvén modes and tangentially injected beam ions in the 150–400 keV range are studied numerically in realistic geometry for a JT-60U tokamak scenario. In Paper I, which was reported in the companion paper, the recently developed orbit-based resonance analysis method was used to track the resonant frequency of fast ions during their nonlinear evolution subject to large magnetic and electric drifts. Here, that method is applied to map the wave-particle power transfer from the canonical guiding center phase space into the frequency-radius plane, where it can be directly compared with the evolution of the fluctuation spectra of fast-ion-driven modes. Using this technique, we study the nonlinear dynamics of strongly driven shear Alfvén modes with low toroidal mode numbers n = 1 and n = 3. In the n = 3 case, both chirping and convective amplification can be attributed to the mode following the resonant frequency of the radially displaced particles, i.e., the usual one-dimensional phase locking process. In the n = 1 case, a new chirping mechanism is found, which involves multiple dimensions, namely, wave-particle trapping in the radial direction and phase mixing across velocity coordinates.

  2. Advanced multivariate data analysis to determine the root cause of trisulfide bond formation in a novel antibody–peptide fusion

    Science.gov (United States)

    Goldrick, Stephen; Holmes, William; Bond, Nicholas J.; Lewis, Gareth; Kuiper, Marcel; Turner, Richard

    2017-01-01

    ABSTRACT Product quality heterogeneities, such as a trisulfide bond (TSB) formation, can be influenced by multiple interacting process parameters. Identifying their root cause is a major challenge in biopharmaceutical production. To address this issue, this paper describes the novel application of advanced multivariate data analysis (MVDA) techniques to identify the process parameters influencing TSB formation in a novel recombinant antibody–peptide fusion expressed in mammalian cell culture. The screening dataset was generated with a high‐throughput (HT) micro‐bioreactor system (AmbrTM 15) using a design of experiments (DoE) approach. The complex dataset was firstly analyzed through the development of a multiple linear regression model focusing solely on the DoE inputs and identified the temperature, pH and initial nutrient feed day as important process parameters influencing this quality attribute. To further scrutinize the dataset, a partial least squares model was subsequently built incorporating both on‐line and off‐line process parameters and enabled accurate predictions of the TSB concentration at harvest. Process parameters identified by the models to promote and suppress TSB formation were implemented on five 7 L bioreactors and the resultant TSB concentrations were comparable to the model predictions. This study demonstrates the ability of MVDA to enable predictions of the key performance drivers influencing TSB formation that are valid also upon scale‐up. Biotechnol. Bioeng. 2017;114: 2222–2234. © 2017 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc. PMID:28500668

  3. Synthetic Methods for Ester Bond Formation and Conformational Analysis of Ester-Containing Carbohydrates

    Science.gov (United States)

    Hackbusch, Sven

    This dissertation encompasses work related to synthetic methods for the formation of ester linkages in organic compounds, as well as the investigation of the conformational influence of the ester functional group on the flexibility of inter-saccharide linkages, specifically, and the solution phase structure of ester-containing carbohydrate derivatives, in general. Stereoselective reactions are an important part of the field of asymmetric synthesis and an understanding of their underlying mechanistic principles is essential for rational method development. Here, the exploration of a diastereoselective O-acylation reaction on a trans-2-substituted cyclohexanol scaffold is presented, along with possible reasons for the observed reversal of stereoselectivity dependent on the presence or absence of an achiral amine catalyst. In particular, this work establishes a structure-activity relationship with regard to the trans-2-substituent and its role as a chiral auxiliary in the reversal of diastereoselectivity. In the second part, the synthesis of various ester-linked carbohydrate derivatives, and their conformational analysis is presented. Using multidimensional NMR experiments and computational methods, the compounds' solution-phase structures were established and the effect of the ester functional group on the molecules' flexibility and three-dimensional (3D) structure was investigated and compared to ether or glycosidic linkages. To aid in this, a novel Karplus equation for the C(sp2)OCH angle in ester-linked carbohydrates was developed on the basis of a model ester-linked carbohydrate. This equation describes the sinusoidal relationship between the C(sp2)OCH dihedral angle and the corresponding 3JCH coupling constant that can be determined from a J-HMBC NMR experiment. The insights from this research will be useful in describing the 3D structure of naturally occurring and lab-made ester-linked derivatives of carbohydrates, as well as guiding the de novo-design of

  4. Elastic Properties of Lithium Disilicate Versus Feldspathic Inlays: Effect on the Bonding by 3D Finite Element Analysis.

    Science.gov (United States)

    Trindade, Flávia Zardo; Valandro, Luiz Felipe; de Jager, Niek; Bottino, Marco Antônio; Kleverlaan, Cornelis Johannes

    2016-10-03

    To determine the elastic properties of five ceramic systems with different compositions (lithium disilicate vs. feldspathic ceramics) and processing methods and compare the stress distribution in premolars in the interface with inlays made with these systems loaded with the maximum normal bite force (665 N) using 3D finite element analysis (FEA). The elastic properties of five ceramic restoration materials (IPS e.max Press, IPS e.max CAD, Vita PM9, Vita Mark II, Vita VM7) were obtained using the ultrasonic pulse-echo method. Three-dimensional FEA simplified models of maxillary premolars restored with these ceramic materials were created. The models were loaded with a load at the two nodes on the occlusal surface in the middle of the tooth, 2 mm from the outside of the tooth, simulating a loading ball with a radius of 6 mm. The means values of density (g/cm³), Young's modulus (GPa), and Poison's ratio was 2.6 ± 0.3, 82.3 ± 18.3, and 0.22 ± 0.01 for IPS e.max Press; 2.3 ± 0.1, 83.5 ± 15.0, and 0.21 ± 0.01 for IPS e.max CAD; 2.5 ± 0.1, 44.4 ± 11.5, and 0.26 ± 0.08 for PM9; 2.4 ± 0.1, 70.6 ± 4.9, and 0.22 ± 0.01 for Vitamark II; 2.4 ± 0.1, 63.3 ± 3.9, and 0.23 ± 0.01 for VM7, respectively. The 3D FEA showed the tensile stress at the interface between the tooth and the inlay was dependent on the elastic properties of the materials, since the Vita PM9 and IPS e.max CAD ceramics presented the lowest and the highest stress concentration in the interface, respectively. The elastic properties of ceramic materials were influenced by composition and processing methods, and these differences influenced the stress concentration at the bonding interface between tooth and restoration. The lower the elastic modulus of inlays, the lower is the stress concentration at the bonding interfaces. © 2016 by the American College of Prosthodontists.

  5. Data Acquisition, Management, and Analysis in Support of the Audiology and Hearing Conservation and the Orbital Debris Program Office

    Science.gov (United States)

    Dicken, Todd

    2012-01-01

    My internship at Johnson Space Center, Houston TX comprised of working simultaneously in the Space Life Science Directorate (Clinical Services Branch, SD3) in Audiology and Hearing Conservation and in the Astromaterials Research and Exploration Sciences Directorate in the Orbital Debris Program Office (KX). The purpose of the project done to support the Audiology and Hearing Conservation Clinic (AuHCon) is to organize and analyze auditory test data that has been obtained from tests conducted onboard the International Space Station (ISS) and in Johnson Space Center's clinic. Astronauts undergo a special type of auditory test called an On-Orbit Hearing Assessment (OOHA), which monitors hearing function while crewmembers are exposed to noise and microgravity during long-duration spaceflight. Data needed to be formatted to assist the Audiologist in studying, analyzing and reporting OOHA results from all ISS missions, with comparison to conventional preflight and post-flight audiometric test results of crewmembers. Orbital debris is the #1 threat to manned spacecraft; therefore NASA is investing in different measurement techniques to acquire information on orbital debris. These measurements are taken with telescopes in different parts of the world to acquire brightness variations over time, from which size, rotation rates and material information can be determined for orbital debris. Currently many assumptions are taken to resolve size and material from observed brightness, therefore a laboratory (Optical Measurement Center) is used to simulate the space environment and acquire information of known targets suited to best model the orbital debris population. In the Orbital Debris Program Office (ODPO) telescopic data were acquired and analyzed to better assess the orbital debris population.

  6. Analysis of Periodic Orbits about the Triangular Solutions of the Restricted Sum-Jupiter and Earth-Moon Problem

    Directory of Open Access Journals (Sweden)

    Sang-Young Park

    1988-12-01

    Full Text Available Using the numerical solution in the plane restricted problem of three bodies, about 490 periodic orbits are computed numerically around the L5 of Sun-Jupiter and about 1600 periodic orbits also be done around the L5 of Earth-Moon system. As period increase, the energy and the shape of periodic orbits increase around the L5 of Sun-Jupiter system. But, in Earth-Moon system, the complex shapes and dents appear around the L5 and periodic orbits intersect one another in the place where dents are shown. And there is a region that three different periodic orbits exist with the same period in this region. The regions can exist around the L5 of Sun-Jupiter system where periodic orbit can be unstable by perturbation of other force besides the gravitational force of Jupiter. These regions which is close to L5 are a ~5.12 AU and a ~5.29 AU. The Trojan asteroids that have a small eccentricity and inclination can not exist in this region.

  7. SeaWiFS technical report series. Volume 11: Analysis of selected orbit propagation models for the SeaWiFS mission

    Science.gov (United States)

    Patt, Frederick S.; Hoisington, Charles M.; Gregg, Watson W.; Coronado, Patrick L.; Hooker, Stanford B. (Editor); Firestone, Elaine R. (Editor); Indest, A. W. (Editor)

    1993-01-01

    An analysis of orbit propagation models was performed by the Mission Operations element of the Sea-viewing Wide Field-of-View Sensor (SeaWiFS) Project, which has overall responsibility for the instrument scheduling. The orbit propagators selected for this analysis are widely available general perturbations models. The analysis includes both absolute accuracy determination and comparisons of different versions of the models. The results show that all of the models tested meet accuracy requirements for scheduling and data acquisition purposes. For internal Project use the SGP4 propagator, developed by the North American Air Defense (NORAD) Command, has been selected. This model includes atmospheric drag effects and, therefore, provides better accuracy. For High Resolution Picture Transmission (HRPT) ground stations, which have less stringent accuracy requirements, the publicly available Brouwer-Lyddane models are recommended. The SeaWiFS Project will make available portable source code for a version of this model developed by the Data Capture Facility (DCF).

  8. Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh).

    Science.gov (United States)

    Yan, Xiuli; Meng, Lingpeng; Sun, Zheng; Li, Xiaoyan

    2016-02-01

    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).

  9. 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.

    2014-01-01

    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.

  10. Military Space Mission Design and Analysis in a Multi-Body Environment: An Investigation of High-Altitude Orbits as Alternative Transfer Paths, Parking Orbits for Reconstitution, and Unconventional Mission Orbits

    Science.gov (United States)

    2017-03-23

    resulting in more debris [6]. This domino effect is known as Kessler’s syndrome [6]. This overpopulation of space may eventually force space users out of...effective solutions with potential real- world applications. 1.6 Previous Contributions Various other researchers have implemented methods from DST to the...However, these maps may be more applicable to the analysis of real world trajectories. 5.6 Limitations of the Current Investigation The current

  11. Cost-effectiveness analysis of orbital atherectomy plus balloon angioplasty vs balloon angioplasty alone in subjects with calcified femoropopliteal lesions

    Science.gov (United States)

    Weinstock, Barry; Dattilo, Raymond; Diage, Tiffini

    2014-01-01

    Introduction As cost considerations become increasingly critical when selecting optimal endovascular treatment strategies, a cost-benefit analysis was conducted comparing the Diamondback 360°® Orbital Atherectomy System (OAS) (Cardiovascular Systems, Inc., St Paul, MN, USA) and balloon angioplasty (BA) vs BA alone for treatment of calcified femoropopliteal lesions. Patients and methods The clinical outcomes from COMPLIANCE 360°, a prospective, multicenter, randomized study comparing OAS+BA vs BA alone for treatment of calcified femoropopliteal lesions, were correlated with cost data and previously published quality of life data. Site of service, hospital charges, and associated medical resource utilization were obtained from Uniform Billing statements for index treatments and associated revascularizations out to 1 year. Hospital costs were estimated using hospital-specific, procedure-specific cost-to-charge ratios. Length of stay and procedural data were collected from participating study sites. Results Twenty-five subjects with 38 lesions and 25 subjects with 27 lesions were randomized to the OAS+BA and BA-alone groups, respectively. Mean hospital charges (US$51,755 vs US$39,922) and estimated hospital costs (US$15,100 vs US$11,016) were higher for OAS+BA compared with BA alone (not statistically significant). Stent utilization was statistically significantly higher with BA-alone treatment for all subjects (1.1 vs 0.1, P=0.001) and in the subset of subjects with one lesion (1.0 vs 0.1, Patherectomy for treatment of calcified femoropopliteal lesions, a longstanding challenge for peripheral artery disease interventionalists. PMID:24672251

  12. Advanced multivariate data analysis to determine the root cause of trisulfide bond formation in a novel antibody-peptide fusion.

    Science.gov (United States)

    Goldrick, Stephen; Holmes, William; Bond, Nicholas J; Lewis, Gareth; Kuiper, Marcel; Turner, Richard; Farid, Suzanne S

    2017-10-01

    Product quality heterogeneities, such as a trisulfide bond (TSB) formation, can be influenced by multiple interacting process parameters. Identifying their root cause is a major challenge in biopharmaceutical production. To address this issue, this paper describes the novel application of advanced multivariate data analysis (MVDA) techniques to identify the process parameters influencing TSB formation in a novel recombinant antibody-peptide fusion expressed in mammalian cell culture. The screening dataset was generated with a high-throughput (HT) micro-bioreactor system (Ambr TM 15) using a design of experiments (DoE) approach. The complex dataset was firstly analyzed through the development of a multiple linear regression model focusing solely on the DoE inputs and identified the temperature, pH and initial nutrient feed day as important process parameters influencing this quality attribute. To further scrutinize the dataset, a partial least squares model was subsequently built incorporating both on-line and off-line process parameters and enabled accurate predictions of the TSB concentration at harvest. Process parameters identified by the models to promote and suppress TSB formation were implemented on five 7 L bioreactors and the resultant TSB concentrations were comparable to the model predictions. This study demonstrates the ability of MVDA to enable predictions of the key performance drivers influencing TSB formation that are valid also upon scale-up. Biotechnol. Bioeng. 2017;114: 2222-2234. © 2017 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc. © 2017 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc.

  13. The Effect of Enamel Sandblasting on Enhancing Bond Strength of Orthodontic Brackets: A Systematic Review and Meta-analysis

    DEFF Research Database (Denmark)

    Baumgartner, Stefan; Koletsi, Despina; Verna, Carlalberta

    2017-01-01

    terms included sandblasting, enamel abrasion, tooth surface, bond strength, bond failure, and adhesive remnant; data were extracted in standardized piloted forms. Risk of bias was assessed using the Cochrane risk of bias tool, adapted for in vitro studies where necessary. RESULTS: Of the 81 articles......PURPOSE: To critically appraise the evidence regarding the effect of enamel sandblasting on the bond strength of orthodontic brackets on either the labial or lingual tooth surface. MATERIALS AND METHODS: An electronic database search of published and unpublished literature was performed. Search...... initially retrieved, 13 were eligible for inclusion in the systematic review. All of the latter were in vitro studies with unclear risk of bias primarily due to unclear reporting of blinding of outcome assessors. Eight studies assessed the combined effect of enamel sandblasting and etching, while only five...

  14. The degree of 5f electron localization in URu2Si2: electron energy-loss spectroscopy and spin-orbit sum rule analysis

    Energy Technology Data Exchange (ETDEWEB)

    Jeffries, J R; Moore, K T; Butch, N P; Maple, M B

    2010-05-19

    We examine the degree of 5f electron localization in URu{sub 2}Si{sub 2} using spin-orbit sum rule analysis of the U N{sub 4,5} (4d {yields} 5f) edge. When compared to {alpha}-U metal, US, USe, and UTe, which have increasing localization of the 5f states, we find that the 5f states of URu{sub 2}Si{sub 2} are more localized, although not entirely. Spin-orbit analysis shows that intermediate coupling is the correct angular momentum coupling mechanism for URu{sub 2}Si{sub 2} when the 5f electron count is between 2.6 and 2.8. These results have direct ramifications for theoretical assessment of the hidden order state of URu{sub 2}Si{sub 2}, where the degree of localization of the 5f electrons and their contribution to the Fermi surface are critical.

  15. Bonding in phase change materials: concepts and misconceptions

    Science.gov (United States)

    Jones, R. O.

    2018-04-01

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

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

    International Nuclear Information System (INIS)

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

    1992-01-01

    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

  17. 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

    2016-01-01

    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.

  18. Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Ramos-Córdoba, E.; Salvador, P.

    2013-01-01

    Roč. 117, č. 9 (2013), s. 1975-1982 ISSN 1089-5639 R&D Projects: GA ČR GA203/09/0118 Grant - others:SMCT(ES) MAT2008-04834; SMCT(ES) CTQ2011-23441/BQU; SFPU(ES) AP2008-01231 Institutional support: RVO:67985858 Keywords : Cu3S2 core * dafh analysis * bonding quandary Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.775, year: 2013

  19. Bond strength of masonry

    NARCIS (Netherlands)

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

    1992-01-01

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

  20. One hundred years of Lewis Chemical Bond!

    Indian Academy of Sciences (India)

    2016-09-20

    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 ...

  1. Using Static Percentiles of AE9/AP9 to Approximate Dynamic Monte Carlo Runs for Radiation Analysis of Spiral Transfer Orbits

    Science.gov (United States)

    Kwan, Betty P.; O'Brien, T. Paul

    2015-06-01

    The Aerospace Corporation performed a study to determine whether static percentiles of AE9/AP9 can be used to approximate dynamic Monte Carlo runs for radiation analysis of spiral transfer orbits. Solar panel degradation is a major concern for solar-electric propulsion because solar-electric propulsion depends on the power output of the solar panel. Different spiral trajectories have different radiation environments that could lead to solar panel degradation. Because the spiral transfer orbits only last weeks to months, an average environment does not adequately address the possible transient enhancements of the radiation environment that must be accounted for in optimizing the transfer orbit trajectory. Therefore, to optimize the trajectory, an ensemble of Monte Carlo simulations of AE9/AP9 would normally be run for every spiral trajectory to determine the 95th percentile radiation environment. To avoid performing lengthy Monte Carlo dynamic simulations for every candidate spiral trajectory in the optimization, we found a static percentile that would be an accurate representation of the full Monte Carlo simulation for a representative set of spiral trajectories. For 3 LEO to GEO and 1 LEO to MEO trajectories, a static 90th percentile AP9 is a good approximation of the 95th percentile fluence with dynamics for 4-10 MeV protons, and a static 80th percentile AE9 is a good approximation of the 95th percentile fluence with dynamics for 0.5-2 MeV electrons. While the specific percentiles chosen cannot necessarily be used in general for other orbit trade studies, the concept of determining a static percentile as a quick approximation to a full Monte Carlo ensemble of simulations can likely be applied to other orbit trade studies. We expect the static percentile to depend on the region of space traversed, the mission duration, and the radiation effect considered.

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

    NARCIS (Netherlands)

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

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

  3. Discrete element analysis of the mechanical properties of deep-sea methane hydrate-bearing soils considering interparticle bond thickness

    Science.gov (United States)

    Jiang, Mingjing; He, Jie; Wang, Jianfeng; Zhou, Yaping; Zhu, Fangyuan

    2017-12-01

    Due to increasing global energy demands, research is being conducted on the mechanical properties of methane hydrate-bearing soils (MHBSs), from which methane hydrate (MH) will be explored. This paper presents a numerical approach to study the mechanical properties of MHBSs. The relationship between the level of MH saturation and the interparticle bond thickness is first obtained by analyzing the scanning electron microscope images of MHBS samples, in which is the bridge connecting the micromechanical behavior captured by the DEM with the macroscopic properties of MHBSs. A simplified thermal-hydromechanical (THM) bond model that considers the different bond thicknesses is then proposed to describe the contact behavior between the soil particles and those incorporated into the discrete element method (DEM). Finally, a series of biaxial compression tests are carried out with different MH saturations under different effective confining pressures to analyze the mechanical properties of deep-sea MHBSs. The results of the DEM numerical simulation are also compared with the findings from triaxial compression tests. The results show that the macromechanical properties of deep-sea MHBSs can be qualitatively captured by the proposed DEM. The shear strength, cohesion, and volumetric contraction of deep-sea MHBSs increase with increasing MH saturation, although its influence on the internal friction angle is obscure. The shear strength and volumetric contraction increase with increasing effective confining pressure. The peak shear strength and the dilation of MHBSs increase as the critical bond thickness increases, while the residual deviator stress largely remains the same at a larger axial strain. With increasing the axial strain, the percentage of broken bonds increases, along with the expansion of the shear band.

  4. Strength order and nature of the π-hole bond of cyanuric chloride and 1,3,5-triazine with halide.

    Science.gov (United States)

    Wang, Hui; Li, Chen; Wang, Weizhou; Jin, Wei Jun

    2015-08-28

    The (13)C NMR chemical shift moving upfield indicates the main model of π-holeX(-) bond between cyanuric chloride/1,3,5-triazine (3ClN/3N), which possess both the π-hole and σ-hole, and X(-). (13)C NMR and UV absorption titration in acetonitrile confirmed that the bonding abilities of 3ClN/3N with X(-) follow the order I(-) > Br(-) > Cl(-), which is apparently the order of the charge transfer ability of halide to 3ClN/3N. Chemical calculations showed that the bonding abilities in solution were essentially consistent with those obtained by titration experiments. However, the results in the gas phase were the reverse, i.e., π-holeCl(-) > π-holeBr(-) > π-holeI(-) in bonding energy, which obeys the order of electrostatic interaction. In fact, the π-hole bond and σ-hole bond compete with solvation and possible anion-hydrogen bond between a solvent molecule and a halide in solution. An explanation is that the apparent charge transfer order of π-/σ-holeI(-) > π-/σ-holeBr(-) > π-/σ-holeCl(-) occurs for weak π-hole bonds and σ-hole bonds, whereas the order of electrostatic attraction of π-/σ-holeCl(-) > π-/σ-holeBr(-) > π-/σ-holeI(-) is valid for strong bonds. It can be concluded by combining energy decomposition analysis and natural bond orbital analysis that the π-holeX(-) bond and σ-holeX(-) bond are electrostatically attractive in nature regardless of whether the order is I(-) > Br(-) > Cl(-) or the reverse.

  5. Cost-effectiveness analysis of orbital atherectomy plus balloon angioplasty vs balloon angioplasty alone in subjects with calcified femoropopliteal lesions.

    Science.gov (United States)

    Weinstock, Barry; Dattilo, Raymond; Diage, Tiffini

    2014-01-01

    As cost considerations become increasingly critical when selecting optimal endovascular treatment strategies, a cost-benefit analysis was conducted comparing the Diamondback 360°® Orbital Atherectomy System (OAS) (Cardiovascular Systems, Inc., St Paul, MN, USA) and balloon angioplasty (BA) vs BA alone for treatment of calcified femoropopliteal lesions. The clinical outcomes from COMPLIANCE 360°, a prospective, multicenter, randomized study comparing OAS+BA vs BA alone for treatment of calcified femoropopliteal lesions, were correlated with cost data and previously published quality of life data. Site of service, hospital charges, and associated medical resource utilization were obtained from Uniform Billing statements for index treatments and associated revascularizations out to 1 year. Hospital costs were estimated using hospital-specific, procedure-specific cost-to-charge ratios. Length of stay and procedural data were collected from participating study sites. Twenty-five subjects with 38 lesions and 25 subjects with 27 lesions were randomized to the OAS+BA and BA-alone groups, respectively. Mean hospital charges (US$51,755 vs US$39,922) and estimated hospital costs (US$15,100 vs US$11,016) were higher for OAS+BA compared with BA alone (not statistically significant). Stent utilization was statistically significantly higher with BA-alone treatment for all subjects (1.1 vs 0.1, P=0.001) and in the subset of subjects with one lesion (1.0 vs 0.1, Pcost for single-lesion versus multiple-lesion treatment. Using costs and quality-adjusted life years (QALYs) for the single-lesion cohort, the 1-year incremental cost of OAS+BA vs BA alone was US$549, and incremental QALY was 0.16. This results in an incremental cost-effectiveness ratio of US$3,441, well below the US$50,000 threshold. One-year index procedure cost and cost-effectiveness were comparable for OAS+BA vs BA alone. This study provides compelling cost-effectiveness data for using atherectomy for treatment of

  6. ERS orbit control

    Science.gov (United States)

    Rosengren, Mats

    1991-12-01

    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.

  7. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr

    2016-01-01

    Undervisningsmateriale. A bond is a debt security, similar to an ”I Owe You document” (IOU). When you purchase a bond, you are lending money to a government, municipality, corporation, federal agency or other entity known as the issuer. In return for the loan, the issuer promises to pay you...... a specified rate of interest during the life of the bond and to repay the face value of the bond (the principal) when it “matures,” or comes due. Among the types of bonds you can choose from are: Government securities, municipal bonds, corporate bonds, mortgage and asset-backed securities, federal agency...... securities and foreign government bonds....

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

    Science.gov (United States)

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

    2017-07-05

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

  9. Pooled analysis of the CONFIRM registries: safety outcomes in diabetic patients treated with orbital atherectomy for peripheral artery disease.

    Science.gov (United States)

    Lee, Michael S; Yang, Tae; Adams, George

    2014-04-01

    To compare the acute outcomes of orbital atherectomy treatment in diabetic vs. non-diabetic patients with peripheral artery disease (PAD). The CONFIRM registry series contained 1842 diabetic patients (1111 men; mean age 70.6±10.2 years) with 2819 lesions and 1247 non-diabetic patients (732 men; mean age 72.9±10.7 years) with 1885 lesions. The composite rate of procedure-related complications, including dissection, perforation, slow flow, vessel closure, spasm, embolism, and thrombus formation, was analyzed for the diabetic and non-diabetic groups. Diabetics were younger but had a higher prevalence of coronary artery disease (patherectomy resulted in similar low procedure-related complication rates in both the diabetic and non-diabetic groups, despite diabetics having more unfavorable baseline clinical and lesion characteristics. This study suggests that orbital atherectomy is a safe and effective treatment modality in both the diabetic and the non-diabetic populations.

  10. Alveolar soft-part sarcoma of the orbit: a clinicopathologic analysis of seventeen cases and a review of the literature.

    Science.gov (United States)

    Font, R L; Jurco, S; Zimmerman, L E

    1982-06-01

    This is a clinicopathologic study of 17 cases of alveolar soft-part sarcoma of the orbit. The mean age of patients was 23 and the median was 18 (range, 11 months to 69 years); 13 patients (76.5 per cent) were women and four were men (ratio, 3.25:1). The right and left orbits were equally involved (eight patients each), and in one the laterality was not specified. Histologically, the tumors had a distinctive organoid pattern outlined by thin-walled capillaries and were composed of nests of large polyhedral cells with abundant, finely granular, acidophilic cytoplasm. Approximately two thirds of the tumors had diagnostic PAS-positive diastase-resistant crystalline structures. Histologically, the differential diagnosis included nonchromaffin paraganglioma, granular cell tumor, metastatic renal cell carcinoma, vascular tumor, alveolar rhabdomyosarcoma, and amelanotic malignant melanoma. Electron microscopic studies of one tumor disclosed mitochondria with abnormal cristae, increased amounts of glycogen, and cytoplasmic crystalline structures with a periodicity of 8 to 10 nm. Smaller membrane-bound electron-dense granules appeared to be precursors of the crystals. Follow-up studies showed that eight patients were alive and well (median follow-up period, 11.4 years). Six of the eight patients at the time of diagnosis were 20 years of age or younger. A ninth patient was alive and well 13 years after excision of the orbital mass and four years after bilateral thoracotomy with resection of nine pulmonary nodules. Two patients died as a result of metastatic disease, one 14 years and the other 21 years after initial orbital surgery. Two patients died of other causes, one of whom had pulmonary metastases at autopsy. The follow-up period on two recent cases was less than three years, and two patients were lost to follow-up. The disease pursued an indolent clinical course. Surgery offers the best chance to control the disease.

  11. On the symmetric difference quotient and its application to the correction of orbits. II - A numerical analysis

    Science.gov (United States)

    Serafin, R. A.; Wnuk, E.

    The relative accuracy of ordinary and symmetric difference quotients for elementary functions employed in orbit corrections is investigated analytically. The theoretical results of Serafin (1982) are applied to numerical computations in rectangular coordinates, and results for a number of generalized and practical problems are presented in extensive graphs and discussed in detail. The numerical results confirm that symmetric difference quotients give significantly more accurate predictions than ordinary difference quotients.

  12. Wire bonding in microelectronics

    CERN Document Server

    Harman, George G

    2010-01-01

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

  13. SEM/XPS analysis of fractured adhesively bonded graphite fibre surface resin-rich/graphite fibre composites

    Science.gov (United States)

    Devilbiss, T. A.; Wightman, J. P.; Progar, D. J.

    1988-01-01

    Samples of graphite fiber-reinforced polyimide were fabricated allowing the resin to accumulate at the composite surface. These surface resin-rich composites were then bonded together and tested for lap shear strength both before and after thermal aging. Lap shear strength did not appear to show a significant improvement over that previously recorded for resin-poor samples and was shown to decrease with increasing aging time and temperature.

  14. Analysis of trends between solar wind velocity and energetic electron fluxes at geostationary orbit using the reverse arrangement test

    Science.gov (United States)

    Aryan, Homayon; Boynton, Richard J.; Walker, Simon N.

    2013-02-01

    A correlation between solar wind velocity (VSW) and energetic electron fluxes (EEF) at the geosynchronous orbit was first identified more than 30 years ago. However, recent studies have shown that the relation between VSW and EEF is considerably more complex than was previously suggested. The application of process identification technique to the evolution of electron fluxes in the range 1.8 - 3.5 MeV has also revealed peculiarities in the relation between VSW and EEF at the geosynchronous orbit. It has been revealed that for a constant solar wind density, EEF increase with VSW until a saturation velocity is reached. Beyond the saturation velocity, an increase in VSW is statistically not accompanied with EEF enhancement. The present study is devoted to the investigation of saturation velocity and its dependency upon solar wind density using the reverse arrangement test. In general, the results indicate that saturation velocity increases as solar wind density decreases. This implies that solar wind density plays an important role in defining the relationship between VSW and EEF at the geosynchronous orbit.

  15. An identification method of orbit responses rooting in vibration analysis of rotor during touchdowns of active magnetic bearings

    Science.gov (United States)

    Liu, Tao; Lyu, Mindong; Wang, Zixi; Yan, Shaoze

    2018-02-01

    Identification of orbit responses can make the active protection operation more easily realize for active magnetic bearings (AMB) in case of touchdowns. This paper presents an identification method of the orbit responses rooting on signal processing of rotor displacements during touchdowns. The recognition method consists of two major steps. Firstly, the combined rub and bouncing is distinguished from the other orbit responses by the mathematical expectation of axis displacements of the rotor. Because when the combined rub and bouncing occurs, the rotor of AMB will not be always close to the touchdown bearings (TDB). Secondly, we recognize the pendulum vibration and the full rub by the Fourier spectrum of displacement in horizontal direction, as the frequency characteristics of the two responses are different. The principle of the whole identification algorithm is illustrated by two sets of signal generated by a dynamic model of the specific rotor-TDB system. The universality of the method is validated by other four sets of signal. Besides, the adaptability of noise is also tested by adding white noises with different strengths, and the result is promising. As the mathematical expectation and Discrete Fourier transform are major calculations of the algorithm, the calculation quantity of the algorithm is low, so it is fast, easily realized and embedded in the AMB controller, which has an important engineering value for the protection of AMBs during touchdowns.

  16. Analysis of clinical efficacy and complications of titanium mini plate internal fixation and reconstructive surgery for patients with orbital fracture

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2016-07-01

    Full Text Available AIM: To analyze the clinical efficacy and complications of titanium mini plate internal fixation and reconstructive surgery for patients with orbital fracture. METHODS: Fifty-seven cases(60 eyeswith orbital fracture from March 2013 to April 2014 in our hospital were researched. According to the random number table method, the patients were divided into observation group(29 cases with 30 eyesand control group(28 cases with 30 eyes. The control group was treated with hydroxyapatite artificial bone plate for internal fixation, and the observation group with titanium mini plate internal fixation and reconstructive surgery. The diplopia grading, grading of ocular movement disorder before and at 1, 3mo after treatment and postoperative complications(prolapse, dislocation, infectionwere compared between the two groups. RESULTS: In both group, all the 60 eyes were healed without scar formation. The rate of diplopia grading as grade 0 1mo postoperatively of observation group and the control groups were 63% and 40%(PPPCONCLUSION: The clinical curative effect of titanium mini plate internal fixation and reconstructive surgery has a good effect for orbital fractures, which can improve the therapeutic effect and reduce the incidence of adverse reactions.

  17. Analysis of closed orbit deviations for a first direct deuteron electric dipole moment measurement at the cooler synchrotron COSY

    Science.gov (United States)

    Schmidt, V.; Lehrach, A.

    2017-07-01

    The Jülich Electric Dipole moment Investigations (JEDI) collaboration in Julich is preparing a direct EDM measurement of protons and deuterons first at the storage ring COSY (COoler SYnchrotron) and later at a dedicated storage ring. Ensuring a precise measurement, various beam and spin manipulating effects have to be considered and investigated. A distortion of the closed orbit is one of the major sources for systematic uncertainties. Therefore misalignments of magnets and residual power supply oscillations are simulated using the MAD-X code in order to analyse their effect on the orbit. The underlying model for all simulations includes the dipoles, quadrupoles and sextupoles at COSY as well as the corrector magnets and BPMs (Beam Position Monitors). Since most sextupoles are only used during beam extraction, the sextupole strengths are set to zero resulting in a linear machine. The optics is adjusted in a way that the dispersion is zero in the straight sections. The closed orbit studies are performed for deuterons with a momentum of 970 MeV/c.

  18. Peptide bond detection via graphene nanogaps: a proof of principle study.

    Science.gov (United States)

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

    2018-03-29

    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.

  19. VLT/SPHERE robust astrometry of the HR8799 planets at milliarcsecond-level accuracy. Orbital architecture analysis with PyAstrOFit

    Science.gov (United States)

    Wertz, O.; Absil, O.; Gómez González, C. A.; Milli, J.; Girard, J. H.; Mawet, D.; Pueyo, L.

    2017-02-01

    Context. HR8799 is orbited by at least four giant planets, making it a prime target for the recently commissioned Spectro-Polarimetric High-contrast Exoplanet REsearch (VLT/SPHERE). As such, it was observed on five consecutive nights during the SPHERE science verification in December 2014. Aims: We aim to take full advantage of the SPHERE capabilities to derive accurate astrometric measurements based on H-band images acquired with the Infra-Red Dual-band Imaging and Spectroscopy (IRDIS) subsystem, and to explore the ultimate astrometric performance of SPHERE in this observing mode. We also aim to present a detailed analysis of the orbital parameters for the four planets. Methods: We performed thorough post-processing of the IRDIS images with the Vortex Imaging Processing (VIP) package to derive a robust astrometric measurement for the four planets. This includes the identification and careful evaluation of the different contributions to the error budget, including systematic errors. Combining our astrometric measurements with the ones previously published in the literature, we constrain the orbital parameters of the four planets using PyAstrOFit, our new open-source python package dedicated to orbital fitting using Bayesian inference with Monte-Carlo Markov Chain sampling. Results: We report the astrometric positions for epoch 2014.93 with an accuracy down to 2.0 mas, mainly limited by the astrometric calibration of IRDIS. For each planet, we derive the posterior probability density functions for the six Keplerian elements and identify sets of highly probable orbits. For planet d, there is clear evidence for nonzero eccentricity (e 0.35), without completely excluding solutions with smaller eccentricities. The three other planets are consistent with circular orbits, although their probability distributions spread beyond e = 0.2, and show a peak at e ≃ 0.1 for planet e. The four planets have consistent inclinations of approximately 30° with respect to the sky

  20. The Nature of the Hydrogen Bond Outline of a Comprehensive Hydrogen Bond Theory

    CERN Document Server

    Gilli, Gastone

    2009-01-01

    Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies andgeometries.New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: cha

  1. Probabilistic analysis of the influence of the bonding degree of the stem-cement interface in the performance of cemented hip prostheses.

    Science.gov (United States)

    Pérez, M A; Grasa, J; García-Aznar, J M; Bea, J A; Doblaré, M

    2006-01-01

    The long-term behavior of the stem-cement interface is one of the most frequent topics of discussion in the design of cemented total hip replacements, especially with regards to the process of damage accumulation in the cement layer. This effect is analyzed here comparing two different situations of the interface: completely bonded and debonded with friction. This comparative analysis is performed using a probabilistic computational approach that considers the variability and uncertainty of determinant factors that directly compromise the damage accumulation in the cement mantle. This stochastic technique is based on the combination of probabilistic finite elements (PFEM) and a cumulative damage approach known as B-model. Three random variables were considered: muscle and joint contact forces at the hip (both for walking and stair climbing), cement damage and fatigue properties of the cement. The results predicted that the regions with higher failure probability in the bulk cement are completely different depending on the stem-cement interface characteristics. In a bonded interface, critical sites appeared at the distal and medial parts of the cement, while for debonded interfaces, the critical regions were found distally and proximally. In bonded interfaces, the failure probability was higher than in debonded ones. The same conclusion may be established for stair climbing in comparison with walking activity.

  2. Analysis of spin-Hamiltonian and molecular orbital coefficients of Cu2+ doped C8H11KO8 single crystal through EPR technique

    Science.gov (United States)

    Juliet sheela, K.; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2018-04-01

    Electron paramagnetic resonance (EPR) studies have been investigated at X-band microwave frequency on Cu2+ ion incorporated into the single crystal of potassium succinate-succinic acid (KSSA) at room temperature. The angular variation of the EPR spectra has shown two magnetically in-equivalent Cu2+ sites in the KSSA single crystal system. The spin Hamiltonian parameters g and A are determined which reveals that the site I and site II occupied in rhombic and axial local field symmetry around the impurity ion. Among the two paramagnetic impurity ions, sites one occupies at substituitional position in the place of monovalent cation (K+) in the crystal whereas the other enters in its lattice interstitially by the correlation of EPR and crystal structure data. From the calculated principle values gxx, gyy, gzz and Axx, Ayy, Azz of both the sites, the admixture coefficients and molecular orbital coefficients were evaluated which gives the information of ground state wave function and types of bonding of impurity ions with the ligands.

  3. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.

    Science.gov (United States)

    Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

    2016-06-01

    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.

  4. CONGENITAL ORBITAL TERATOMA

    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, ...

  5. Radiovolumetry of the orbit

    International Nuclear Information System (INIS)

    Abujamra, S.

    1983-01-01

    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

  6. Analysis of Approaches to the Near-Earth Orbit Cleanup from Space Debris of the Size Below10 cm

    Directory of Open Access Journals (Sweden)

    V. I. Maiorova

    2016-01-01

    Full Text Available Nowadays, there are a lot of concepts aimed at space debris removal from the near-Earth orbits being under way at different stages of detailed engineering and design. As opposed to large-size space debris (upper-stages, rocket bodies, non-active satellites, to track the small objects of space debris (SOSD, such as picosatellites, satellite fragments, pyrotechnic devices, and other items less than 10 cm in size, using the ground stations is, presently, a challenge.This SOSD feature allows the authors to propose the two most rational approaches, which use, respectively, a passive and an active (prompt maneuverable space vehicles (SV and appropriate schematic diagrams for their collection:1 Passive scheme – space vehicle (SV to be launched into an orbit is characterized by high mathematical expectation of collision with a large amount of SOSD and, accordingly, by high probability to be captured using both active or the passive tools. The SV does not execute any maneuvers, but can be equipped with a propulsion system required for orbit’s maintenance and correction and also for solving the tasks of long-range guidance.2 Active scheme – the SV is to be launched into the target or operating orbit and executes a number of maneuvers to capture the SOSD using both active and passive tools. Thus, such a SV has to be equipped with a rather high-trust propulsion system, which allows the change of its trajectory and also with the guidance system to provide it with target coordinates. The guidance system can be built on either radio or optical devices, it can be installed onboard the debris-removal SV or onboard the SV which operates as a supply unit (if such SVs are foreseen.The paper describes each approach, emphasizes advantages and disadvantages, and defines the cutting-edge technologies to be implemented.

  7. Seniority Number in Valence Bond Theory.

    Science.gov (United States)

    Chen, Zhenhua; Zhou, Chen; Wu, Wei

    2015-09-08

    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.

  8. Influence of Using Clinical Microscope as Auxiliary to Perform Mechanical Cleaning of Post Space: A Bond Strength Analysis.

    Science.gov (United States)

    Ferreira, Ricardo; Prado, Maíra; de Jesus Soares, Adriana; Zaia, Alexandre Augusto; de Souza-Filho, Francisco José

    2015-08-01

    The aim of the present study was to evaluate the influence of using a clinical microscope while performing mechanical cleaning of post space walls on the bond strength of a fiberglass post to dentin. Forty-five bovine roots were used. After preparation, roots were filled using gutta-percha and Pulp Canal Sealer (SybronEndo, Orange, CA). Subsequently, for post space preparation, the roots were divided into 3 groups: control (only heat condenser + specific bur of the post system); cleaning without a microscope, mechanical cleaning (after the procedure described in the control group, round burs were used to improve cleaning); and cleaning with a microscope, mechanical cleaning performed with round burs visualized under a clinical microscope. Then, fiberglass posts were cemented. The roots were prepared and evaluated by the push-out test. Data were analyzed using Kruskal-Wallis and Student-Newman-Keuls tests (P microscope (cervical 1.66 ± 2.3, middle 0.65 ± 1.1, apical 0.79 ± 1.2, and total1.04 ± 1.7), and cleaning with a microscope (cervical 3.26 ± 2.8, middle 1.97 ± 3.5, apical 1.85 ± 4.1, and total 2.37 ± 3.5). In the cleaning with a microscope group, the bond strength values were significantly higher than those in the other groups. In all groups, the main failure pattern was adhesive between cement and dentin. The use of a clinical microscope while performing mechanical cleaning during post space preparation improved the bond strength of a fiberglass post to dentin. Copyright © 2015 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

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

    International Nuclear Information System (INIS)

    Chauhan, Mamta; Gupta, Dinesh C.

    2016-01-01

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

  10. Bonded Labour and its Roots in Rural Sphere: An Analysis by Criticality Gaps in the Brazilian Agricultural Law

    Directory of Open Access Journals (Sweden)

    Ana Carolina Amaral de Pontes

    2016-10-01

    Full Text Available Relations between the Agrarian Law and slave labor phenomenon derived from situations of oppression in rural work sometimes are invisibilized by the agrarian academic debate. It is necessary to analyze the Brazilian identity of land property for an interconnected approach to the bonded labour. The exit from legalistic bubble to recognize its relation to the genesis and maintenance of slave labor is our focus. Other regulations, either the CF in 1988 cannot able to eradicate slavery, "updated" in contemporary mold. The uncritical view of agrarian institutes cause false aseptic realities of the Brazilian context, is our approach.

  11. Integration of Computer Tomography and Simulation Analysis in Evaluation of Quality of Ceramic-Carbon Bonded Foam Filter

    Directory of Open Access Journals (Sweden)

    Karwiński A.

    2013-12-01

    Full Text Available Filtration of liquid casting alloys is used in casting technologies for long time. The large quantity of available casting filters allows using them depending on casting technology, dimensions of casting and used alloys. Technological progress of material science allows of using new materials in production of ceramic filters. In this article the Computed Tomography (CT technique was use in order to evaluate the thickness of branch in cross section of 20ppi ceramic-carbon bonded foam filter. Than the 3D image of foam filter was used in computer simulation of flow of liquid metal thru the running system.

  12. Signal noise ratio analysis and on-orbit performance estimation of a solar occultation Fourier transform spectrometer

    Science.gov (United States)

    Li, Bicen; Xu, Pengmei; Hou, Lizhou; Wang, Caiqin

    2017-10-01

    Taking the advantages of high spectral resolution, high sensitivity and wide spectral coverage, space borne Fourier transform infrared spectrometer (FTS) plays more and more important role in atmospheric composition sounding. The combination of solar occultation and FTS technique improves the sensitivity of instrument. To achieve both high spectral resolution and high signal to noise ratio (SNR), reasonable allocation and optimization for instrument parameters are the foundation and difficulty. The solar occultation FTS (SOFTS) is a high spectral resolution (0.03 cm-1) FTS operating from 2.4 to 13.3 μm (750-4100cm-1), which will determine the altitude profile information of typical 10-100km for temperature, pressure, and the volume mixing ratios for several dozens of atmospheric compositions. As key performance of SOFTS, SNR is crucially important to high accuracy retrieval of atmospheric composition, which is required to be no less than 100:1 at the radiance of 5800K blackbody. Based on the study of various parameters and its interacting principle, according to interference theory and operation principle of time modulated FTS, a simulation model of FTS SNR has been built, which considers satellite orbit, spectral radiometric features of sun and atmospheric composition, optical system, interferometer and its control system, measurement duration, detector sensitivity, noise of detector and electronic system and so on. According to the testing results of SNR at the illuminating of 1000 blackbody, the on-orbit SNR performance of SOFTS is estimated, which can meet the mission requirement.

  13. The first photometric investigation and orbital period variation analysis of the W UMa type binary IK Bootis

    Science.gov (United States)

    Kriwattanawong, Wichean; Sanguansak, Nuanwan; Maungkorn, Sakdawoot

    2017-08-01

    With new CCD observations of the W UMa type binary IK Boo, we present the first investigation of photometric parameters and orbital period change. The BVRc light curve fit shows that IK Boo is a W-type contact system with a mass ratio of q = 1.146 and a shallow contact with a fill-out factor of f = 2.22%. The orbital period decrease was found to be a rate of -3.28 × 10-7 d yr-1, corresponding to a mass transfer from the more massive to the less massive component with a rate of -2.83 × 10-6 M⊙ yr-1. The inner and outer critical Roche lobes will contract and cause the contact degree to increase. Therefore, IK Boo may evolve into a deeper contact system. Furthermore, a possible cyclic variation was found with a period of 9.74 yr, which could be explained by the light-travel time effect due to the existence of a third companion in the system.

  14. Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate

    Science.gov (United States)

    Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.

    2017-10-01

    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.

  15. 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...

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

    Directory of Open Access Journals (Sweden)

    Thomas Gelbrich

    2016-04-01

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

  17. X-ray photoelectron spectra structure and chemical bonding in AmO2

    Directory of Open Access Journals (Sweden)

    Teterin Yury A.

    2015-01-01

    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.

  18. Acylhydrazone bond dynamic covalent polymer gel monolithic column online coupling to high-performance liquid chromatography for analysis of sulfonamides and fluorescent whitening agents in food.

    Science.gov (United States)

    Zhang, Chengjiang; Luo, Xialin; Wei, Tianfu; Hu, Yufei; Li, Gongke; Zhang, Zhuomin

    2017-10-13

    A new dynamic covalent polymer (DCP) gel was well designed and constructed based on imine chemistry. Polycondensation of 4,4'-biphenyldicarboxaldehyde and 1,3,5-benzenetricarbohydrazide via Schiff-base reaction resulted in an acylhydrazone bond gel (AB-gel) DCP. AB-gel DCP had three-dimensional network of interconnected nanoparticles with hierarchically porous structure. AB-gel DCP was successfully fabricated as a monolithic column by an in-situ chemical bonding method for online enrichment and separation purpose with excellent permeability. AB-gel DCP based monolithic column showed remarkable adsorption affinity towards target analytes including sulfonamides (SAs) and fluorescent whitening agents (FWAs) due to its strong π-π affinity, hydrophobic effect and hydrogen bonding interaction. Then, AB-gel DCP based monolithic column was applied for online separation and analysis of trace SAs and FWAs in food samples coupled with high-performance liquid chromatography (HPLC). Sulfathiazole (ST) and sulfadimidine (SM2) in one positive weever sample were actually found and determined with concentrations of 273.8 and 286.3μg/kg, respectively. 2,5-Bis(5-tert-butyl-2-benzoxazolyl) thiophene (FWA184) was actually quantified in one tea infusion sample with the concentration of 268.5ng/L. The spiked experiments suggested the good recoveries in range of 74.5-110% for SAs in weever and shrimp samples with relative standard deviations (RSDs) less than 9.7% and in range of 74.0-113% for FWAs in milk and tea infusion samples with RSDs less than 9.0%. AB-gel DCP monolithic column was proved to be a promising sample preparation medium for online separation and analysis of trace analytes in food samples with complex matrices. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. A Computational and Theoretical Study of Conductance in Hydrogen-bonded Molecular Junctions

    Science.gov (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

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

    Science.gov (United States)

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

    2016-03-01

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

  1. Molecular structure, vibrational spectra, MEP, HOMO-LUMO and NBO analysis of Hf(SeO3)(SeO4)(H2O)4

    Science.gov (United States)

    Yankova, Rumyana; Genieva, Svetlana; Halachev, Nenko; Dimitrova, Ginka

    2016-02-01

    Hf(SeO3)(SeO4)(H2O)4 was obtained with the hydrothermal synthesis. The geometry optimization of this molecule was done by Density Functional Theory (DFT/B3LYP) method with 6-31G(d) basis set and LANL2DZ for Hf. The experimental infrared spectrum was compared with calculated and complete vibrational assignment was provided. The bond orders and the electronic properties of the molecule were calculated. The natural bond orbital analysis (NBO) was performed in order to study the intramolecular bonding interactions among bonds and delocalization of unpaired electrons. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented. The electrostatic potential was calculated in order to investigate the reaction properties of the molecule. The thermodynamic properties of the studied compound at different temperatures were calculated.

  2. JSC Orbital Debris Website Description

    Science.gov (United States)

    Johnson, Nicholas L.

    2006-01-01

    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.

  3. Heat treatment following surface silanization in rebonded tribochemical silica-coated ceramic brackets: shear bond strength analysis

    Directory of Open Access Journals (Sweden)

    Emilia Adriane Silva

    2013-07-01

    Full Text Available OBJECTIVE: This study aimed to evaluate the effects of heat treatment on the tribochemical silica coating and silane surface conditioning and the bond strength of rebonded alumina monocrystalline brackets. MATERIAL AND METHODS: Sixty alumina monocrystalline brackets were randomly divided according to adhesive base surface treatments (n=20: Gc, no treatment (control; Gt, tribochemical silica coating + silane application; Gh, as per Gt + post-heat treatment (air flux at 100ºC for 60 s. Brackets were bonded to the enamel premolars surface with a light-polymerized resin and stored in distilled water at 37ºC for 100 days. Additionally, half the specimens of each group were thermocycled (6,000 cycles between 5-55ºC (TC. The specimens were submitted to the shear bond strength (SBS test using a universal testing machine (1 mm/min. Failure mode was assessed using optical and scanning electron microscopy (SEM, together with the surface roughness (Ra of the resin cement in the bracket using interference microscopy (IM. 2-way ANOVA and the Tukey test were used to compare the data (p>0.05. RESULTS: The strategies used to treat the bracket surface had an effect on the SBS results (p=0.0, but thermocycling did not (p=0.6974. Considering the SBS results (MPa, Gh-TC and Gc showed the highest values (27.59±6.4 and 27.18±2.9 and Gt-TC showed the lowest (8.45±6.7. For the Ra parameter, ANOVA revealed that the aging method had an effect (p=0.0157 but the surface treatments did not (p=0.458. For the thermocycled and non-thermocycled groups, Ra (µm was 0.69±0.16 and 1.12±0.52, respectively. The most frequent failure mode exhibited was mixed failure involving the enamel-resin-bracket interfaces. CONCLUSION: Regardless of the aging method, Gh promoted similar SBS results to Gc, suggesting that rebonded ceramic brackets are a more effective strategy.

  4. Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

    International Nuclear Information System (INIS)

    Smeyers, Y.G.; Delgado-Barrio, G.

    1976-01-01

    The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

  5. The challenge of inclusion in mental health: an analysis of a community center and its work with social bonds

    Directory of Open Access Journals (Sweden)

    Sara Ardila-Gómez

    2016-06-01

    Full Text Available Social inclusion is a key component of transformations in mental health care, because it takes into account the benefits of community life for both those with mental illness and the other members of the community. In order to understand the scope of inclusion within mental health, 45 participants of a community center linked to a psychiatric hospital discharge program which explicitly seeks to provide social inclusion were interviewed. The possible changes in social relationships between users and other community members based in their sustained daily interactions in the community center were explored. Results suggest that the building of social bonds, as part of informal support networks, is one of the benefits of attending the community center. Positive changes in ideas regarding people with “mental illness” were also observed, although these ideas seemed to be more connected to the notion of integration than to social inclusion.

  6. [The challenge of inclusion in mental health: an analysis of a community center and its work with social bonds].

    Science.gov (United States)

    Ardila-Gómez, Sara; Hartfiel, María Isabel; Fernández, Marina A; Ares Lavalle, Guadalupe; Borelli, Mariana; Stolkiner, Alicia

    2016-01-01

    Social inclusion is a key component of transformations in mental health care, because it takes into account the benefits of community life for both those with mental illness and the other members of the community. In order to understand the scope of inclusion within mental health, 45 participants of a community center linked to a psychiatric hospital discharge program which explicitly seeks to provide social inclusion were interviewed. The possible changes in social relationships between users and other community members based in their sustained daily interactions in the community center were explored. Results suggest that the building of social bonds, as part of informal support networks, is one of the benefits of attending the community center. Positive changes in ideas regarding people with "mental illness" were also observed, although these ideas seemed to be more connected to the notion of integration than to social inclusion.

  7. 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.

    2013-06-20

    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.

  8. Bonding with Your Baby

    Science.gov (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 — ...

  9. Traumatic orbital CSF leak

    Science.gov (United States)

    Borumandi, Farzad

    2013-01-01

    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

  10. Australia's Bond Home Bias

    OpenAIRE

    Anil V. Mishra; Umaru B. Conteh

    2014-01-01

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

  11. Shear Bond Strength of Orthodontic Brackets Bonded to Zirconium Crowns.

    Science.gov (United States)

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

    2017-06-01

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

  12. Spectroscopic study of uracil, 1-methyluracil and 1-methyl-4-thiouracil: Hydrogen bond interactions in crystals and ab-initio molecular dynamics

    Science.gov (United States)

    Brela, Mateusz Z.; Boczar, Marek; Malec, Leszek M.; Wójcik, Marek J.; Nakajima, Takahito

    2018-05-01

    Hydrogen bond networks in uracil, 1-methyluracil and 1-methyl-4-thiouracil were studied by ab initio molecular dynamics as well as analysis of the orbital interactions. The power spectra calculated by ab initio molecular dynamics for atoms involved in hydrogen bonds were analyzed. We calculated spectra by using anharmonic approximation based on the autocorrelation function of the atom positions obtained from the Born-Oppenheimer simulations. Our results show the differences between hydrogen bond networks in uracil and its methylated derivatives. The studied methylated derivatives, 1-methyluracil as well as 1-methyl-4-thiouracil, form dimeric structures in the crystal phase, while uracil does not form that kind of structures. The presence of sulfur atom instead oxygen atom reflects weakness of the hydrogen bonds that build dimers.

  13. Lunar Reconnaissance Orbiter Data Enable Science and Terrain Analysis of Potential Landing Sites in South Pole-Aitken Basin

    Science.gov (United States)

    Jolliff, B. L.

    2017-12-01

    Exploring the South Pole-Aitken basin (SPA), one of the key unsampled geologic terranes on the Moon, is a high priority for Solar System science. As the largest and oldest recognizable impact basin on the Moon, it anchors the heavy bombardment chronology. It is thus a key target for sample return to better understand the impact flux in the Solar System between formation of the Moon and 3.9 Ga when Imbrium, one of the last of the great lunar impact basins, formed. Exploration of SPA has implications for understanding early habitable environments on the terrestrial planets. Global mineralogical and compositional data exist from the Clementine UV-VIS camera, the Lunar Prospector Gamma Ray Spectrometer, the Moon Mineralogy Mapper (M3) on Chandrayaan-1, the Chang'E-1 Imaging Interferometer, the spectral suite on SELENE, and the Lunar Reconnaissance Orbiter Cameras (LROC) Wide Angle Camera (WAC) and Diviner thermal radiometer. Integration of data sets enables synergistic assessment of geology and distribution of units across multiple spatial scales. Mineralogical assessment using hyperspectral data indicates spatial relationships with mineralogical signatures, e.g., central peaks of complex craters, consistent with inferred SPA basin structure and melt differentiation (Moriarty & Pieters, 2015, JGR-P 118). Delineation of mare, cryptomare, and nonmare surfaces is key to interpreting compositional mixing in the formation of SPA regolith to interpret remotely sensed data, and for scientific assessment of landing sites. LROC Narrow Angle Camera (NAC) images show the location and distribution of >0.5 m boulders and fresh craters that constitute the main threats to automated landers and thus provide critical information for landing site assessment and planning. NAC images suitable for geometric stereo derivation and digital terrain models so derived, controlled with Lunar Orbiter Laser Altimeter (LOLA) data, and oblique NAC images made with large slews of the spacecraft, are

  14. Phenylacetylene and H bond

    Indian Academy of Sciences (India)

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

  15. Eye and orbital cavity

    International Nuclear Information System (INIS)

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

    1984-01-01

    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

  16. Introducing Earth's Orbital Eccentricity

    Science.gov (United States)

    Oostra, Benjamin

    2015-01-01

    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…

  17. Pooled analysis of the CONFIRM registries: impact of gender on procedure and angiographic outcomes in patients undergoing orbital atherectomy for peripheral artery disease.

    Science.gov (United States)

    Lee, Michael S; Canan, Timothy; Rha, Seung-Woon; Mustapha, Jihad; Adams, George L

    2015-02-01

    To compare the acute procedure and angiographic outcomes of peripheral artery disease (PAD) patients treated with orbital atherectomy stratified by gender. The CONFIRM I, II, and III registries are US multicenter, nonrandomized, all-comers registries of PAD patients who were treated with orbital atherectomy. All patients with gender specified in the registry database were included in the current analysis, which compared the final residual stenosis achieved after atherectomy and the rate of acute complications in female and male patients. The 3 registries included 3131 patients with 4761 lesions: 1261 women (mean age 73.2 ± 10.7 years) with 1874 lesions and 1870 men (mean age 70.4 ± 10.2) with 2887 lesions. The women were older (p atherectomy in both men and women; however, women had a higher rate of dissection (all types). This difference is likely because of the older age and higher percentage of critical limb ischemia in women in this cohort. These results, however, suggest that additional studies should be completed to further understand the increased risks for women vs. men during endovascular procedures. © The Author(s) 2015.

  18. Acute procedural outcomes of orbital atherectomy for the treatment of common femoral artery disease: Sub-analysis of the CONFIRM Registries.

    Science.gov (United States)

    Lee, Michael S; Heikali, Daniel; Mustapha, Jihad; Adams, George; Mahmud, Ehtisham

    2017-08-01

    This analysis compared the angiographic outcomes of patients treated with orbital atherectomy for calcified common femoral artery (CFA) and superficial femoral artery (SFA) disease. The ideal revascularization strategy for CFA disease is unknown. Endarterectomy has been considered the standard of care for CFA disease for over 50 years. Endovascular intervention is becoming more commonly used to revascularize the CFA given the advances in technology and the less invasive nature of the procedure. Patient demographics, lesion characteristics, and procedure data for all CONFIRM patients with at least one CFA lesion location ( n=147 patients; n=200 lesions) were compared to patients with at least one SFA lesion location ( n=1508 patients; n=2367 lesions). The primary endpoint was angiographic complication, defined as the composite of dissection, perforation, slow flow, closure, spasm, embolism, or thrombosis. The CFA group had more patients with Rutherford class 4 and shorter lesion length. The CFA group had a higher final residual stenosis, shorter total run time, and shorter total inflation time. The primary endpoint was lower in the CFA group compared with the SFA group (17% vs 24%, p=0.02), driven by a lower dissection rate (10% vs 15%, p=0.04). Plaque modification of the CFA with orbital atherectomy was safe and compared favorably with SFA disease. The need for bail-out stenting was low. A randomized trial is needed to determine the ideal treatment strategy for calcified CFA disease.

  19. Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

    Science.gov (United States)

    Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

    2013-02-28

    The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

  20. The introduction of hydrogen bond and hydrophobicity effects into the rotational isomeric states model for conformational analysis of unfolded peptides

    Science.gov (United States)

    Engin, Ozge; Sayar, Mehmet; Erman, Burak

    2009-03-01

    Relative contributions of local and non-local interactions to the unfolded conformations of peptides are examined by using the rotational isomeric states model which is a Markov model based on pairwise interactions of torsion angles. The isomeric states of a residue are well described by the Ramachandran map of backbone torsion angles. The statistical weight matrices for the states are determined by molecular dynamics simulations applied to monopeptides and dipeptides. Conformational properties of tripeptides formed from combinations of alanine, valine, tyrosine and tryptophan are investigated based on the Markov model. Comparison with molecular dynamics simulation results on these tripeptides identifies the sequence-distant long-range interactions that are missing in the Markov model. These are essentially the hydrogen bond and hydrophobic interactions that are obtained between the first and the third residue of a tripeptide. A systematic correction is proposed for incorporating these long-range interactions into the rotational isomeric states model. Preliminary results suggest that the Markov assumption can be improved significantly by renormalizing the statistical weight matrices to include the effects of the long-range correlations.

  1. The introduction of hydrogen bond and hydrophobicity effects into the rotational isomeric states model for conformational analysis of unfolded peptides

    International Nuclear Information System (INIS)

    Engin, Ozge; Sayar, Mehmet; Erman, Burak

    2009-01-01

    Relative contributions of local and non-local interactions to the unfolded conformations of peptides are examined by using the rotational isomeric states model which is a Markov model based on pairwise interactions of torsion angles. The isomeric states of a residue are well described by the Ramachandran map of backbone torsion angles. The statistical weight matrices for the states are determined by molecular dynamics simulations applied to monopeptides and dipeptides. Conformational properties of tripeptides formed from combinations of alanine, valine, tyrosine and tryptophan are investigated based on the Markov model. Comparison with molecular dynamics simulation results on these tripeptides identifies the sequence-distant long-range interactions that are missing in the Markov model. These are essentially the hydrogen bond and hydrophobic interactions that are obtained between the first and the third residue of a tripeptide. A systematic correction is proposed for incorporating these long-range interactions into the rotational isomeric states model. Preliminary results suggest that the Markov assumption can be improved significantly by renormalizing the statistical weight matrices to include the effects of the long-range correlations

  2. Comparison of Shear Bond Strengths of three resin systems for a Base Metal Alloy bonded to

    Directory of Open Access Journals (Sweden)

    Jlali H

    1999-12-01

    Full Text Available Resin-bonded fixed partial dentures (F.P.D can be used for conservative treatment of partially edentulous"npatients. There are numerous studies regarding the strength of resin composite bond to base meta! alloys. Shear bond"nstrength of three resin systems were invistigated. In this study these systems consisted of: Panavia Ex, Mirage FLC and"nMarathon V. Thirty base metal specimens were prepared from rexillium III alloy and divided into three groups. Then each"ngroup was bonded to enamel of human extracted molar teeth with these systems. All of specimens were stored in water at"n37ac for 48 hours. A shear force was applied to each specimen by the instron universal testing machine. A statistical"nevaluation of the data using one-way analysis of variance showed that there was highly significant difference (P<0.01"nbetween the bond strengths of these three groups."nThe base metal specimens bonded with panavia Ex luting agent, exhibited the highest mean bond strength. Shear bond"nstrength of the specimens bonded to enamel with Mirage F1C showed lower bond strenght than panavia EX. However, the"nlowest bond strength was obtained by the specimens bonded with Marathon V.

  3. Nature of Bonding in Bowl-Like B36 Cluster Revisited: Concentric (6π+18π) Double Aromaticity and Reason for the Preference of a Hexagonal Hole in a Central Location.

    Science.gov (United States)

    Li, Rui; You, Xue-Rui; Wang, Kang; Zhai, Hua-Jin

    2018-05-04

    The bowl-shaped C 6v B 36 cluster with a central hexagon hole is considered an ideal molecular model for low-dimensional boron-based nanosystems. Owing to the electron deficiency of boron, chemical bonding in the B 36 cluster is intriguing, complicated, and has remained elusive despite a couple of papers in the literature. Herein, a bonding analysis is given through canonical molecular orbitals (CMOs) and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations. The concerted computational data establish the idea of concentric double π aromaticity for the B 36 cluster, with inner 6π and outer 18π electron counting, which both conform to the (4n+2) Hückel rule. The updated bonding picture differs from existing knowledge of the system. A refined bonding model is also proposed for coronene, of which the B 36 cluster is an inorganic analogue. It is further shown that concentric double π aromaticity in the B 36 cluster is retained and spatially fixed, irrespective of the migration of the hexagonal hole; the latter process changes the system energetically. The hexagonal hole is a destabilizing factor for σ/π CMOs. The central hexagon hole affects substantially fewer CMOs, thus making the bowl-shaped C 6v B 36 cluster the global minimum. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Space station orbit maintenance

    Science.gov (United States)

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

    1983-01-01

    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.

  5. Nontraumatic orbital roof encephalocele.

    Science.gov (United States)

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

    2017-02-01

    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.

  6. Deadly Sunflower Orbits

    Science.gov (United States)

    Hamilton, Douglas P.

    2018-04-01

    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.

  7. Orbital fractures: a review

    Directory of Open Access Journals (Sweden)

    Jeffrey M Joseph

    2011-01-01

    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 

  8. Energy and the Elliptical Orbit

    Science.gov (United States)

    Nettles, Bill

    2009-03-01

    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.

  9. Electronic structure and bonding in the ternary silicide YNiSi3

    International Nuclear Information System (INIS)

    Sung, Gi Hong; Kang, Dae Bok

    2003-01-01

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

  10. 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, ...

  11. Evaluation of coupling terms between intra- and intermolecular vibrations in coarse-grained normal-mode analysis: Does a stronger acid make a stiffer hydrogen bond?

    Science.gov (United States)

    Houjou, Hirohiko

    2011-10-01

    Using theory of harmonic normal-mode vibration analysis, we developed a procedure for evaluating the anisotropic stiffness of intermolecular forces. Our scheme for coarse-graining of molecular motions is modified so as to account for intramolecular vibrations in addition to relative translational/rotational displacement. We applied this new analytical scheme to four carboxylic acid dimers, for which coupling between intra- and intermolecular vibrations is crucial for determining the apparent stiffness of the intermolecular double hydrogen bond. The apparent stiffness constant was analyzed on the basis of a conjunct spring model, which defines contributions from true intermolecular stiffness and molecular internal stiffness. Consequently, the true intermolecular stiffness was in the range of 43-48 N m-1 for all carboxylic acids studied, regardless of the molecules' acidity. We concluded that the difference in the apparent stiffness can be attributed to differences in the internal stiffness of the respective molecules.

  12. Analysis of effects of pellet-cladding bonding on trapping of the released fission gases in high burnup KKL BWR fuels

    Energy Technology Data Exchange (ETDEWEB)

    Brankov, Vladimir [Laboratory for Reactor Physics and Systems Behaviour at the Paul Scherrer Institute, 5232 Villigen-PSI (Switzerland); Swiss Federal Institute of Technology Lausanne (EPFL), Route Cantonale, 1015 Lausanne (Switzerland); Khvostov, Grigori; Mikityuk, Konstantin [Laboratory for Reactor Physics and Systems Behaviour at the Paul Scherrer Institute, 5232 Villigen-PSI (Switzerland); Pautz, Andreas [Laboratory for Reactor Physics and Systems Behaviour at the Paul Scherrer Institute, 5232 Villigen-PSI (Switzerland); Swiss Federal Institute of Technology Lausanne (EPFL), Route Cantonale, 1015 Lausanne (Switzerland); Restani, Renato; Abolhassani, Sousan [Laboratory for Nuclear Materials at the Paul Scherrer Institute, 5232 Villigen-PSI (Switzerland); Ledergerber, Guido [Kernkraftwerk Leibstadt, 5325 Leibstadt (Switzerland); Wiesenack, Wolfgang [Institutt for Energiteknikk - OECD Halden Reactor Project, Os Allé 5, 1777 Halden (Norway)

    2016-08-15

    Highlights: • Explanation for the scatter in measured fission gas release in high-BU BWR fuel rods. • Partial fuel-clad bond layer formation in high-BU BWR fuel. • Hypothesis for fission gas trapping facilitated by the pellet-cladding bond layer. • Correlation between burnup asymmetry and the quantity of trapped fission gas. • Implications of the trapped FG in LOCA transient. - Abstract: The first part of the paper presents results of a numerical analysis of the fuel behavior during base irradiation in the Kernkraftwerk Leibstadt Boiling Water Reactor (KKL BWR) using EPRI’s FALCON code coupled to GRSW-A – an advanced model for fuel swelling and fission gas release. Post-irradiation examinations conducted at the Paul Scherrer Institute’s (PSI) hot laboratory gave evidence of a distinct circumferential non-uniformity of local burnup at pellet surfaces. For several fuel samples, intact pellet-cladding bonding areas on the high burnup sides of the pellets at high burnup above ∼70 MWd/kgU were observed. It is hypothesized that a part of the fission gases, which are expected to be released by those areas, can be trapped and do not reach the rod plenum. In this paper, a simple approach to modeling of fission gas trapping is employed which reveals a potential correlation between the position of the rod within the fuel assembly (and therefore the degree of circumferential burnup non-uniformity) and the degree of fission gas trapping. A model is suggested to correlate the amount of locally trapped gas with the integral of the local contact pressure and the degree of circumferential burnup non-uniformity. The model is calibrated with available measurements of FGR from rod puncturing at the level of the plenums. In future work, the hypothesis about the axial distribution of trapped fission gas will be extrapolated to the Loss-Of-Coolant Accident (LOCA) analysis as an attempt to explain the fission gas release observed in some samples fabricated from

  13. INTEREST RATES AND CURRENCIES EFFECTS ON ISLAMIC AND CONVENTIONAL BONDS

    Directory of Open Access Journals (Sweden)

    Ghazali Syamni

    2011-09-01

    Full Text Available Bond markets have not been well developed in emerging countries. Realizing its important role, especially after the 1997 crises and the islamic economics development, emerging countries have started to develop such markets. This research examines the effect of interest rates and currencies on Islamic and conventional bonds in Bursa Malaysia. The analysis on Islamic bonds shows that interest rates and currencies do not influence Islamic bonds, which supports the prohibition of interest in Islam. The analysis on conventional bonds finds evidence that both interest rates and currencies affect conventional bond. It also finds evidence of a negative association between interest rates and a conventional bond. Keywords: Interest rate, currency, conventional bond, Islamic bond JEL classification numbers: G11, G12, G15

  14. Tensile bond strength and SEM analysis of enamel etched with Er:YAG laser and phosphoric acid: a comparative study in vitro

    International Nuclear Information System (INIS)

    Sasaki, Luis H.; Tanaka, Celso Shin-Ite; Lobo, Paulo D.C.; Villaverde, Antonio B.; Moriyama, Eduardo H.; Brugnera Junior, Aldo; Moriyama, Yumi; Watanabe, Ii-Sei

    2008-01-01

    Er:YAG laser has been studied as a potential tool for restorative dentistry due to its ability to selectively remove oral hard tissue with minimal or no thermal damage to the surrounding tissues. The purpose of this study was to evaluate in vitro the tensile bond strength (TBS) of an adhesive/composite resin system to human enamel surfaces treated with 37% phosphoric acid, Er:YAG laser (λ=2.94 μm) with a total energy of 16 J (80 mJ/pulse, 2Hz, 200 pulses, 250 ms pulse width), and Er:YAG laser followed by phosphoric acid etching. Analysis of the treated surfaces was performed by scanning electron microscopy (SEM) to assess morphological differences among the groups. TBS means (in MPa) were as follows: Er:YAG laser + acid (11.7 MPa) > acid (8.2 MPa) > Er:YAG laser (6.1 MPa), with the group treated with laser+acid being significantly from the other groups (p=0.0006 and p= 0.00019, respectively). The groups treated with acid alone and laser alone were significantly different from each other (p=0.0003). The SEM analysis revealed morphological changes that corroborate the TBS results, suggesting that the differences in TBS means among the groups are related to the different etching patterns produced by each type of surface treatment. The findings of this study indicate that the association between Er:YAG laser and phosphoric acid can be used as a valuable resource to increase bond strength to laser-prepared enamel. (author)

  15. Linear Magnetoelectric Effect by Orbital Magnetism

    NARCIS (Netherlands)

    Scaramucci, A.; Bousquet, E.; Fechner, M.; Mostovoy, M.; Spaldin, N. A.

    2012-01-01

    We use symmetry analysis and first-principles calculations to show that the linear magnetoelectric effect can originate from the response of orbital magnetic moments to the polar distortions induced by an applied electric field. Using LiFePO4 as a model compound we show that spin-orbit coupling

  16. Solitonic natural orbitals

    Science.gov (United States)

    Cioslowski, Jerzy

    2018-04-01

    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.

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

    Science.gov (United States)

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

    2017-10-13

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

  18. Enamel Bond Strength of New Universal Adhesive Bonding Agents.

    Science.gov (United States)

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

    2015-01-01

    Universal bonding agents have been introduced for use as self-etch or etch-and-rinse adhesives depending on the dental substrate and clinician's preference. The purpose of this study was to evaluate the shear bond strength (SBS) of composite to enamel using universal adhesives compared to a self-etch adhesive when applied in self-etch and etch-and-rinse modes over time. Extracted human third molars were used to create 120 enamel specimens. The specimens were ground flat and randomly divided into three groups: two universal adhesives and one self-etch adhesive. Each group was then subdivided, with half the specimens bonded in self-etch mode and half in etch-and-rinse mode. The adhesives were applied as per manufacturers' instructions, and composite was bonded using a standardized mold and cured incrementally. The groups were further divided into two subgroups with 10 specimens each. One subgroup was stored for 24 hours and the second for six months in 37°C distilled water and tested in shear. Failure mode was also determined for each specimen. A three-way analysis of variance (ANOVA) found a significant difference between groups based on bonding agent (p0.05). Clearfil SE in etch-and-rinse and self-etch modes had more mixed fractures than either universal adhesive in either mode. Etching enamel significantly increased the SBS of composite to enamel. Clearfil SE had significantly greater bond strength to enamel than either universal adhesive, which were not significantly different from each other.

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

    Science.gov (United States)

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

    2017-02-01

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

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

    Science.gov (United States)

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

    2018-02-26

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