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Sample records for bond orbital analysis

  1. 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

  2. Molecular structure, vibrational spectra (FTIR and FT Raman) and natural bond orbital analysis of 4-Aminomethylpiperidine: DFT study.

    Science.gov (United States)

    Mahalakshmi, G; Balachandran, V

    2014-10-15

    The FT-IR and FT-Raman spectra of 4-Aminomethylpiperidine have been recorded using Perkin Elmer Spectrophotometer and Nexus 670 spectrophotometer. The equilibrium geometrical parameters, various bonding features, the vibrational wavenumbers, the infrared intensities and the Raman scattering activities were calculated using Hartree-Fock and density functional method (B3LYP) with 6-311+G(d,p) basis set. Detailed interpretations of the vibrational spectra have been carried out with the aid of the normal coordinate analysis. The spectroscopic and natural bonds orbital (NBO) analysis confirms the occurrence of intra molecular hydrogen bonds, electron delocalization and steric effects. The changes in electron density in the global minimum and in the energy of hyperconjugative interactions of 4-Aminomethylpiperidine (4AMP) were calculated. The theoretical UV-Visible spectrum of the compound was computed in the region 200-400nm by time-dependent TD-DFT approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. The dipole moment (μ) and polarizability (α), anisotropy polarizability (Δα) and hyperpolarizability (β) of the molecule have been reported. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    Science.gov (United States)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  4. Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X =Te, Po, eka-Po)

    Science.gov (United States)

    Dubillard, S.; Rota, J.-B.; Saue, T.; Faegri, K.

    2006-04-01

    We report the implementation of Pipek-Mezey [J. Chem. Phys. 90, 4916 (1989)] localization of molecular orbitals in the framework of a four-component relativistic molecular electronic structure theory. We have used an exponential parametrization of orbital rotations which allows the use of unconstrained optimization techniques. We demonstrate the strong basis set dependence of the Pipek-Mezey localization criterion and how it can be eliminated. We have employed localization in conjunction with projection analysis to study the bonding in the water molecule and its heavy homologues. We demonstrate that in localized orbitals the repulsion between hydrogens in the water molecule is dominated by electrostatic rather than exchange interactions and that freezing the oxygen 2s orbital blocks polarization of this orbital rather than hybridization. We also point out that the bond angle of the water molecule cannot be rationalized from the potential energy alone due to the force term of the molecular virial theorem that comes into play at nonequilibrium geometries and which turns out to be crucial in order to correctly reproduce the minimum of the total energy surface. In order to rapidly assess the possible relativistic effects we have carried out the geometry optimizations of the water molecule at various reduced speed of light with and without spin-orbit interaction. At intermediate speeds, the bond angle is reduced to around 90°, as is known experimentally for H2S and heavier homologues, although our model of ultrarelativistic water by construction does not allow any contribution from d orbitals to bonding. At low speeds of light the water molecule becomes linear which is in apparent agreement with the valence shell electron pair repulsion (VSEPR) model since the oxygen 2s1/2 and 2p1/2 orbitals both become chemically inert. However, we show that linearity is brought about by the relativistic stabilization of the (n+1)s orbital, the same mechanism that leads to an electron

  5. Orbit analysis

    International Nuclear Information System (INIS)

    Michelotti, L.

    1995-01-01

    We take an overview of recently developed methods for studying single particle orbits in accelerators and discuss some physics underlying those which involve Lie operators. It will be further argued that object-oriented programming provides the appropriate computing strategy in which to model accelerators and to implement these techniques

  6. 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

  7. 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.

  8. 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).

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

    Indian Academy of Sciences (India)

    The nature of the H-bonds were characterized by the natural bond orbital (NBO) and the quantum theory of atoms in molecule (QTAIM) analyses as well. The intramolecular H-bond formed between the amino and carboxyl oxygen atom of tryptophan was retained in most of the complexes, and the cooperativity between the ...

  10. 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.

  11. 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.

  12. High-Temperature Isomerization of Benzenoid Polycyclic Aromatic Hydrocarbons. Analysis through the Bent Bond and Antiperiplanar Hypothesis Orbital Model.

    Science.gov (United States)

    Parent, Jean-François; Deslongchamps, Pierre

    2018-03-16

    L. T. Scott has discovered the 1,2-swapping of carbon and hydrogen atoms which is known to take place on benzenoid aromatics (up to ∼1000 °C range). For example, 13 C-1-naphthalene is specifically converted to 13 C-2-naphthalene, and there is evidence that this occurs through the formation of benzofulvene and a naphthalene-carbene intermediate. Application of the bent bond/antiperiplanar hypothesis leads to the postulate that higher in energy pyramidal singlet diradical intermediates can be used to propose a mechanism that rationalizes various atom rearrangements on benzenoid aromatics and related isomeric compounds.

  13. Assessing the Bonding Properties of Individual Molecular Orbitals.

    Science.gov (United States)

    Robinson, Paul J; Alexandrova, Anastassia N

    2015-12-24

    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 comparing the relative bonding contributions of MOs, by calculating their response to stress (e.g., compression). We find that this approach accurately describes relative bonding or antibonding character in both the simplest cases and provides new insight in more complex cases. We test the approach on four systems: H2, Am2, benzene, and the Pt4 cluster. In exploring this methodology, a scheme became elucidated, for predicting changes in the ground electronic configuration upon compression, including changes in bonding order, angular momenta of occupied MOs, and trends in MO ordering. We note that the applications of this work go beyond simple molecules and could be straightforwardly extended to, for example, solids and their response to stress along the specific crystallographic plane. Additionally, predictions of structures and properties of chemical systems under stress could result from the emerging intuition about changes in the electronic structure.

  14. Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals.

    Science.gov (United States)

    Brands, Maria B; Nitsch, Jörn; Guerra, Célia Fonseca

    2018-03-05

    The importance of relativity and dispersion in metallophilicity has been discussed in numerous studies. The existence of hybridization in the bonding between closed shell d 10 -d 10 metal atoms has also been speculated, but the presence of attractive MO interaction in the metal-metal bond is still a matter of an ongoing debate. In this comparative study, a quantitative molecular orbital analysis and energy decomposition is carried out on the metallophilic interaction in atomic dimers (M + ···M + ) and molecular perpendicular [H 3 P-M-X] 2 (where M = Cu, Ag, and Au; X = F, Cl, Br, and I). Our computational studies prove that besides the commonly accepted dispersive interactions, orbital interactions and Pauli repulsion also play a crucial role in the strength and length of the metal-metal bond. Although for M + ···M + the orbital interaction is larger than the Pauli repulsion, leading to a net attractive MO interaction, the bonding mechanism in perpendicular [H 3 P-M-X] dimers is different due to the larger separation between the donor and acceptor orbitals. Thus, Pauli repulsion is much larger, and two-orbital, four-electron repulsion is dominant.

  15. 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

  16. 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.

  17. Geometry of simple molecules: nonbonded interactions, not bonding orbitals, and primarily determine observed geometries.

    Science.gov (United States)

    See, R F; Dutoi, A D; McConnell, K W; Naylor, R M

    2001-03-28

    The forces responsible for the observed geometries of the YX(3) (Y = N or P; X = H, F, or Cl) molecules were studied through ab initio computations at the HF-SCF/6-31G level. The calculated molecular orbitals were grouped as contributing primarily to (a) the covalent bonds, (b) the terminal atom nonbonding electrons (for X = F or Cl), and (c) the central atom nonbonding electrons. This grouping was accomplished through 3-D plotting and an atomic population analysis of the molecular orbitals. The molecules were then moved through a X-Y-X angular range from 90 degrees to 119 degrees, in four or five degree increments. Single-point calculations were done at each increment, so as to quantify the energy changes in the molecular orbital groups as a function of geometry. These calculations show that the nonbonding electrons are much more sensitive to geometry change than are the bonding orbitals, particularly in the trihalide compounds. The molecular orbitals representing the nonbonding electrons on the terminal atoms (both valence and core electrons) contribute to the spreading forces, as they favor a wider X-Y-X angle. The contracting forces, which favor a smaller X-Y-X angle, consist of the orbitals comprising the nonbonding electrons on the central atom (again, both valence and core electrons). The observed geometry is seen as the balance point between these two sets of forces. A simple interaction-distance model of spreading and contracting forces supports this hypothesis. Highly linear trends are obtained for both the nitrogen trihalides (R(2) = 0.981) and phosphorus trihalides (R(2) = 0.992) when the opposing forces are plotted against each other. These results suggest that a revision of the popular conceptual models (hybridization and VSEPR) of molecular geometry might be appropriate.

  18. Bonding and Molecular Geometry without Orbitals- The Electron Domain Model

    Science.gov (United States)

    Gillespie, Ronald J.; Spencer, James N.; Moog, Richard S.

    1996-07-01

    An alternative to the conventional valence bond approach to bonding and geometry-the electron domain model-is presented. This approach avoids some of the problems with the standard approach and presents fewer difficulties for the student, while still providing a physical basis for the VSEPR model and a link to the valence bond model. The electron domain model also emphasizes the importance of the Pauli principle in understanding the chemical bond and molecular geometry. A letter from Derek W. Smith in our April 2000 issue addresses the above.

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

    Indian Academy of Sciences (India)

    The sign of Hb depends on which contribution, potential or kinetic, will locally prevail on the BCP. The Lapla- cian is negative if the modulus of the potential energy outweighs two times the kinetic energy, which implies the covalent character of interaction, and it may con- cern covalent bonds as well as very strong H-bonds.

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

    Indian Academy of Sciences (India)

    other words, there exists a certain cooperative effects between the intramolecular O1H1T ···N1T H-bond and intermolecular H-bonds in these complexes (TW1,. TW2 and TW3). There are structural evidences for such cooperativity. The positive RX−H values of the. Table 4. The second-perturbation energies E(2) (in kcal·mol.

  1. The role of the 5f valence orbitals of early actinides in chemical bonding

    Science.gov (United States)

    Vitova, T.; Pidchenko, I.; Fellhauer, D.; Bagus, P. S.; Joly, Y.; Pruessmann, T.; Bahl, S.; Gonzalez-Robles, E.; Rothe, J.; Altmaier, M.; Denecke, M. A.; Geckeis, H.

    2017-01-01

    One of the long standing debates in actinide chemistry is the level of localization and participation of the actinide 5f valence orbitals in covalent bonds across the actinide series. Here we illuminate the role of the 5f valence orbitals of uranium, neptunium and plutonium in chemical bonding using advanced spectroscopies: actinide M4,5 HR-XANES and 3d4f RIXS. Results reveal that the 5f orbitals are active in the chemical bonding for uranium and neptunium, shown by significant variations in the level of their localization evidenced in the spectra. In contrast, the 5f orbitals of plutonium appear localized and surprisingly insensitive to different bonding environments. We envisage that this report of using relative energy differences between the 5fδ/ϕ and 5fπ*/5fσ* orbitals as a qualitative measure of overlap-driven actinyl bond covalency will spark activity, and extend to numerous applications of RIXS and HR-XANES to gain new insights into the electronic structures of the actinide elements. PMID:28681848

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

    Science.gov (United States)

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

    2012-10-17

    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 k 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.

  3. Orbit IMU alignment: Error analysis

    Science.gov (United States)

    Corson, R. W.

    1980-01-01

    A comprehensive accuracy analysis of orbit inertial measurement unit (IMU) alignments using the shuttle star trackers was completed and the results are presented. Monte Carlo techniques were used in a computer simulation of the IMU alignment hardware and software systems to: (1) determine the expected Space Transportation System 1 Flight (STS-1) manual mode IMU alignment accuracy; (2) investigate the accuracy of alignments in later shuttle flights when the automatic mode of star acquisition may be used; and (3) verify that an analytical model previously used for estimating the alignment error is a valid model. The analysis results do not differ significantly from expectations. The standard deviation in the IMU alignment error for STS-1 alignments was determined to the 68 arc seconds per axis. This corresponds to a 99.7% probability that the magnitude of the total alignment error is less than 258 arc seconds.

  4. 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.

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

    Science.gov (United States)

    Osman, Osman I

    2017-02-01

    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.

  6. 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

  7. 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

  8. 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.

  9. The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.

    Science.gov (United States)

    Lukens, W W; Speldrich, M; Yang, P; Duignan, T J; Autschbach, J; Kögerler, P

    2016-07-28

    The electronic structures of 4f(3)/5f(3) Cp''3M and Cp''3M·alkylisocyanide complexes, where Cp'' is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal-ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(iii) and uranium(iii) tris-cyclopentadienyl complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a σ-bond, with additional 5f to π* donation for the uranium complexes. While interaction with the isocyanide π*-orbitals lowers the energies of the 5fxz(2) and 5fyz(2)-orbitals, spin-orbit coupling greatly reduces the population of 5fxz(2) and 5fyz(2) in the ground state.

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

    NARCIS (Netherlands)

    Engelberts, J.J.

    2017-01-01

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

  11. Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.

    Science.gov (United States)

    Reimers, Jeffrey R; McKemmish, Laura K; McKenzie, Ross H; Hush, Noel S

    2015-10-14

    Ammonia adopts sp(3) hybridization (HNH bond angle 108°) whereas the other members of the XH3 series PH3, AsH3, SbH3, and BiH3 instead prefer octahedral bond angles of 90-93°. We use a recently developed general diabatic description for closed-shell chemical reactions, expanded to include Rydberg states, to understand the geometry, spectroscopy and inversion reaction profile of these molecules, fitting its parameters to results from Equation of Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) calculations using large basis sets. Bands observed in the one-photon absorption spectrum of NH3 at 18.3 eV, 30 eV, and 33 eV are reassigned from Rydberg (formally forbidden) double excitations to valence single-excitation resonances. Critical to the analysis is the inclusion of all three electronic states in which two electrons are placed in the lone-pair orbital n and/or the symmetric valence σ* antibonding orbital. An illustrative effective two-state diabatic model is also developed containing just three parameters: the resonance energy driving the high-symmetry planar structure, the reorganization energy opposing it, and HXH bond angle in the absence of resonance. The diabatic orbitals are identified as sp hybrids on X; for the radical cations XH3(+) for which only 2 electronic states and one conical intersection are involved, the principle of orbital following dictates that the bond angle in the absence of resonance is acos(-1/5) = 101.5°. The multiple states and associated multiple conical intersection seams controlling the ground-state structure of XH3 renormalize this to acos[3 sin(2)(2(1/2)atan(1/2))/2 - 1/2] = 86.7°. Depending on the ratio of the resonance energy to the reorganization energy, equilibrium angles can vary from these limiting values up to 120°, and the anomalously large bond angle in NH3 arises because the resonance energy is unexpectedly large. This occurs as the ordering of the lowest Rydberg orbital and the σ* orbital swap, allowing

  12. Reliability Analysis of Adhesive Bonded Scarf Joints

    DEFF Research Database (Denmark)

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

    2012-01-01

    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...... 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...... 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...

  13. 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 )

  14. 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.

  15. 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.

  16. Effective bond orders from two-step spin-orbit coupling approaches: the I2, At2, IO(+), and AtO(+) case studies.

    Science.gov (United States)

    Maurice, Rémi; Réal, Florent; Gomes, André Severo Pereira; Vallet, Valérie; Montavon, Gilles; Galland, Nicolas

    2015-03-07

    The nature of chemical bonds in heavy main-group diatomics is discussed from the viewpoint of effective bond orders, which are computed from spin-orbit wave functions resulting from spin-orbit configuration interaction calculations. The reliability of the relativistic correlated wave functions obtained in such two-step spin-orbit coupling frameworks is assessed by benchmark studies of the spectroscopic constants with respect to either experimental data, or state-of-the-art fully relativistic correlated calculations. The I2, At2, IO(+), and AtO(+) species are considered, and differences and similarities between the astatine and iodine elements are highlighted. In particular, we demonstrate that spin-orbit coupling weakens the covalent character of the bond in At2 even more than electron correlation, making the consideration of spin-orbit coupling compulsory for discussing chemical bonding in heavy (6p) main group element systems.

  17. Orbital Lifetime Analysis for Nanosatellites at LEO

    Science.gov (United States)

    Cubillos Jara, D. J.; Soliz Torrico, J. A.; Ramírez Suárez, O. L.

    2018-01-01

    Nanosatellites at low earth orbit (LEO) have multiple applications such as monitoring environmental conditions, measuring ionosphere properties, improving communications, among others. These applications have lead to increase the effort of estimating orbital lifetimes for nanosatellites because they define the maximum operational time of a mission. In this report, we estimate orbital lifetimes of nanosatellites at LEO taking into account the gravitational interaction, Earth deformations, atmospheric drag and satellite initial conditions. Highest, mean and lowest lifetimes for nanosatellites of 1U, 2U and 3U in an equatorial orbit are computed by assuming a density profile according to literature and hypothetical uncertainties.

  18. Chemical Pressure Maps of Molecules and Materials: Merging the Visual and Physical in Bonding Analysis.

    Science.gov (United States)

    Osman, Hussien H; Salvadó, Miguel A; Pertierra, Pilar; Engelkemier, Joshua; Fredrickson, Daniel C; Recio, J Manuel

    2018-01-09

    The characterization of bonding interactions in molecules and materials is one of the major applications of quantum mechanical calculations. Numerous schemes have been devised to identify and visualize chemical bonds, including the electron localization function, quantum theory of atoms in molecules, and natural bond orbital analysis, whereas the energetics of bond formation are generally analyzed in qualitative terms through various forms of energy partitioning schemes. In this Article, we illustrate how the chemical pressure (CP) approach recently developed for analyzing atomic size effects in solid state compounds provides a basis for merging these two approaches, in which bonds are revealed through the forces of attraction and repulsion acting between the atoms. Using a series of model systems that include simple molecules (H 2 , CO 2 , and S 8 ), extended structures (graphene and diamond), and systems exhibiting intermolecular interactions (ice and graphite), as well as simple representatives of metallic and ionic bonding (Na and NaH, respectively), we show how CP maps can differentiate a range of bonding phenomena. The approach also allows for the partitioning of the potential and kinetic contributions to the interatomic interactions, yielding schemes that capture the physical model for the chemical bond offered by Ruedenberg and co-workers.

  19. 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

  20. 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.

  1. Analysis of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C6H3-2,6(C6H3-2,6-Pr(i)2)2 based on the combined natural orbitals for chemical valence and extended transition state method.

    Science.gov (United States)

    Ndambuki, Sylvester; Ziegler, Tom

    2012-07-16

    The nature of the putative Cr-Cr quintuple bond in Ar'CrCrAr' (Ar' = C(6)H(3)-2,6(C(6)H(3)-2,6-Pr(i)(2))(2)) is investigated with the help of a newly developed energy and density decomposition scheme. The new approach combines the extended transition state (ETS) energy decomposition method with the natural orbitals for chemical valence (NOCV) density decomposition scheme within the same theoretical framework. The results show that in addition to the five bonding components (σ(2)π(2)π'(2)δ(2)δ'(2)) of the Cr-Cr bond, the quintuple bond is augmented by secondary Cr-C interactions involving the Cr-ipso-carbon of the flanking aryl rings. The presence of isopropyl groups (Pr(i)) is further shown to stabilize Ar'CrCrAr' by 20 kcal/mol compared to the two Ar'Cr monomers through stabilizing van der Waals dispersion interactions.

  2. Micro-Raman Vibrational Identification of 10-MDP Bond to Zirconia and Shear Bond Strength Analysis.

    Science.gov (United States)

    De-Paula, Diego Martins; Loguercio, Alessandro D; Reis, Alessandra; Frota, Natasha Marques; Melo, Radamés; Yoshihara, Kumiko; Feitosa, Victor Pinheiro

    2017-01-01

    So far, there is no report regarding the micro-Raman vibrational fingerprint of the bonds between 10-methacryloyloxy-decyl dihydrogen phosphate (10-MDP) and zirconia ceramics. Thus, the aim of this study was to identify the Raman vibrational peaks related to the bonds of 10-MDP with zirconia, as well as the influence on microshear bond strength. Micro-Raman spectroscopy was employed to assess the vibrational peak of 10-MDP binding to zirconia. Microshear bond strength of the dual-cure resin cement to zirconia with the presence of 10-MDP in composition of experimental ceramic primer and self-adhesive resin cement was also surveyed. Statistical analysis was performed by one-way ANOVA and Tukey's test ( p MDP. The presence of 10-MDP in both experimental ceramic primer and self-adhesive resin cement improved microshear bond strength to zirconia ceramic. It can be concluded that the nondestructive method of micro-Raman spectroscopy was able to characterize chemical bonds of 10-MDP with zirconia, which improves the bond strengths of resin cement.

  3. Measurement, analysis and correction of the closed orbit distortion ...

    Indian Academy of Sciences (India)

    The paper presents the measurement, analysis and correction of closed orbit distortion (COD) in Indus-2 at 550 MeV injection energy and 2 GeV synchrotron radiation user run energy ... In this paper, the method of global COD correction based on singular value decomposition (SVD) of the orbit response matrix is described.

  4. The ROAD program. [(rapid orbit analysis and determination)

    Science.gov (United States)

    Wagner, C. A.; Douglas, B. C.; Williamson, R. G.

    1974-01-01

    The philosophy, history, operation, calibration of and some analyses with the ROAD (Rapid Orbit Analysis and Determination) program are described. This semi-numeric trajectory program integrates and analyses mean element variations for earth orbits with great efficiency. Through it's use, extensive zonal, resonant harmonic and earth tidal determinations have been made at Goddard Space Flight Center since 1969.

  5. Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: Case study with the NH3-HCl dimer

    Science.gov (United States)

    Ong, S. W.; Lee, B. X. B.; Kang, H. C.

    2011-09-01

    We have performed Car-Parrinello molecular dynamics (CPMD) calculations of the hydrogen-bonded NH3-HCl dimer. Our main aim is to establish how ionic-orbital coupling in CPMD affects the vibrational dynamics in hydrogen-bonded systems by characterizing the dependence of the calculated vibrational frequencies upon the orbital mass in the adiabatic limit of Car-Parrinello calculations. We use the example of the NH3-HCl dimer because of interest in its vibrational spectrum, in particular the magnitude of the frequency shift of the H-Cl stretch due to the anharmonic interactions when the hydrogen bond is formed. We find that an orbital mass of about 100 a.u. or smaller is required in order for the ion-orbital coupling to be linear in orbital mass, and the results for which can be accurately extrapolated to the adiabatic limit of zero orbital mass. We argue that this is general for hydrogen-bonded systems, suggesting that typical orbital mass values used in CPMD are too high to accurately describe vibrational dynamics in hydrogen-bonded systems. Our results also show that the usual application of a scaling factor to the CPMD frequencies to correct for the effects of orbital mass is not valid. For the dynamics of the dimer, we find that the H-Cl stretch and the N-H-Cl bend are significantly coupled, suggesting that it is important to include the latter degree of freedom in quantum dynamical calculations. Results from our calculations with deuterium-substitution show that both these degrees of freedom have significant anharmonic interactions. Our calculated frequency for the H-Cl stretch using the Becke-exchange Lee-Yang-Parr correlation functional compares reasonably well with a previous second-order Møller-Plesset calculation with anharmonic corrections, although it is low compared to the experimental value for the dimer trapped in a neon-matrix.

  6. 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.

  7. [Analysis of variation of orbital openings in contemporary skulls].

    Science.gov (United States)

    Gawlikowska-Sroka, Aleksandra

    2013-01-01

    The size and symmetry of the eye-socket have puzzled many medical and biological scientists. The orbit is a very complicated skull part because of the great number of bones involved in its structure, and its specific physiological function. The aim of our study was to estimate variations in the shape, size and position of the orbital openings in contemporary human skulls by using computer software. The material consisted of 80 male human skulls of the European population from the beginning of the 20th century. X-ray photographs were taken in the P-A projection, then the images were scanned and calibrated by means of MicroStation 95 Academic Edition software. Tools for measuring the vector elements were used to assess measurements: n-mf, mf-ml, mf-ek, spa--sbk and the area of the orbital opening. The orbital index and the index of morphological asymmetry were assessed. Michalski's tables were used to establish orbit features. The statistical analysis was performed using the Statistica computer software package. Measurements of the eye--socket position in relation to the mid-line were significantly more frequently larger on the left-hand side, which means a more lateral position of orbits on that side. The measurements of breadth, height and area were more frequently larger on the right side. The asymmetry index was significant for orbit width. The majority of the examined orbits were classified as hypsikonch, according to the orbital index. According to Michalski's scale, the dominant size data described orbital openings in the European population from the West Pomeranian region. The awareness of variability in this area is necessary for the correct interpretation of patients' examination results, reconstruction planning, in forensic medicine, and anthropology.

  8. 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.

  9. 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...

  10. SMILE: Orbital analysis and Schwarzschild modeling of triaxial stellar systems

    Science.gov (United States)

    Vasiliev, Eugene

    2013-08-01

    SMILE is interactive software for studying a variety of 2D and 3D models, including arbitrary potentials represented by a basis-set expansion, a spherical-harmonic expansion with coefficients being smooth functions of radius (splines), or a set of fixed point masses. Its main features include: orbit integration in various 2d and 3d potentials (including N-body and basis-set representations of an arbitrary potential);methods for analysis of orbital class, fundamental frequencies, regular or chaotic nature of an orbit, computation of Lyapunov exponents;Poincaré sections (in 2d) and frequency maps (in 3d) for analyzing orbital structure of potential;construction of self-consistent Schwarzschild models; andconvenient visualization and integrated GUI environment, and a console scriptable version.SMILE is portable to different platforms including MS Windows, Linux and Mac.

  11. On the efficiency of VBSCF algorithms, a comment on "An efficient algorithm for energy gradients and orbital optimization in valence bond theory"

    NARCIS (Netherlands)

    van Lenthe, J. H.; Broer-Braam, H. B.; Rashid, Z.

    2012-01-01

    We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who published an

  12. Harmonic Decomposition of Orbit Data for Multipole Analysis

    CERN Document Server

    Yang Ming Jen

    2005-01-01

    The unprecedented position resolution provided by the newly commissioned Recycer BPM system is opening up a new chapter of beam based multipole analysis at Fermilab. The closed orbit data, taken with circulating beam and averaged over many consecutive turns, has been shown to have the resolution of a few microns. The result of polynomial fit to BPM position data, as a function of dipole kick sizes, is used to separate orbit data into first, second, and third order. Combining both the in-plane and cross-plane orbit data it is possible to determine the multipole content within each half cell. This paper presents the algorithm behind the procedure, the data collected from the Fermilab Recycler Ring, and the final analysis result.

  13. 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.

  14. Direct Visualization of Orbital Flipping in Volborthite by Charge Density Analysis Using Detwinned Data

    Science.gov (United States)

    Sugawara, Kento; Sugimoto, Kunihisa; Fujii, Tatsuya; Higuchi, Takafumi; Katayama, Naoyuki; Okamoto, Yoshihiko; Sawa, Hiroshi

    2018-02-01

    The distribution of d-orbital valence electrons in volborthite [Cu3V2O7(OH)2 • 2H2O] was investigated by charge density analysis of the multipole model refinement. Diffraction data were obtained by synchrotron radiation single-crystal X-ray diffraction experiments. Data reduction by detwinning of the multiple structural domains was performed using our developed software. In this study, using high-quality data, we demonstrated that the water molecules in volborthite can be located by the hydrogen bonding in cavities that consist of Kagome lattice layers of CuO4(OH)2 and pillars of V2O7. Final multipole refinements before and after the structural phase transition directly visualized the deformation electron density of the valence electrons. We successfully directly visualized the orbital flipping of the d-orbital dx2-y2, which is the highest level of 3d orbitals occupied by d9 electrons in volborthite. The developed techniques and software can be employed for investigations of structural properties of systems with multiple structural domains.

  15. Measurement, analysis and correction of the closed orbit distortion ...

    Indian Academy of Sciences (India)

    2013-02-01

    Feb 1, 2013 ... Abstract. The paper presents the measurement, analysis and correction of closed orbit distortion. (COD) in Indus-2 at 550 MeV injection energy and 2 GeV synchrotron radiation user run energy. The measured COD was analysed and fitted to understand major sources of errors in terms of the effective ...

  16. Measurement, analysis and correction of the closed orbit distortion ...

    Indian Academy of Sciences (India)

    The paper presents the measurement, analysis and correction of closed orbit distortion (COD) in Indus-2 at 550 MeV injection energy and 2 GeV synchrotron radiation user run energy. The measured COD was analysed and fitted to understand major sources of errors in terms of the effective quadrupole misalignments.

  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. Understanding metallic bonding: Structure, process and interaction by Rasch analysis

    Science.gov (United States)

    Cheng, Maurice M. W.; Oon, Pey-Tee

    2016-08-01

    This paper reports the results of a survey of 3006 Year 10-12 students on their understandings of metallic bonding. The instrument was developed based on Chi's ontological categories of scientific concepts and students' understanding of metallic bonding as reported in the literature. The instrument has two parts. Part one probed into students' understanding of metallic bonding as (a) a submicro structure of metals, (b) a process in which individual metal atoms lose their outermost shell electrons to form a 'sea of electrons' and octet metal cations or (c) an all-directional electrostatic force between delocalized electrons and metal cations, that is, an interaction. Part two assessed students' explanation of malleability of metals, for example (a) as a submicro structural rearrangement of metal atoms/cations or (b) based on all-directional electrostatic force. The instrument was validated by the Rasch Model. Psychometric assessment showed that the instrument possessed reasonably good properties of measurement. Results revealed that it was reliable and valid for measuring students' understanding of metallic bonding. Analysis revealed that the structure, process and interaction understandings were unidimensional and in an increasing order of difficulty. Implications for the teaching of metallic bonding, particular through the use of diagrams, critiques and model-based learning, are discussed.

  20. 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.

  1. Peeling stress analysis of piezo-bonded laminated composite plate

    Science.gov (United States)

    Huang, Bin; Kim, Heung Soo

    2012-04-01

    A stress function based method is proposed to analyze the interlaminar stresses at the free edge of a piezo-bonded composite laminated structure. Two piezoelectric actuators are symmetrically surface bonded on composite laminate. Same electric fields are applied to the two symmetric piezoelectric actuators which can generate induced strain, resulting in pure extension on the laminated plate. The stresses that satisfy the traction-free boundary conditions at the free edge and at the top and bottom surfaces of the laminate were obtained by using the complementary virtual work principle. Cross-ply and angle-ply laminates were analyzed. To verify the proposed method, the stress concentrations predicted by the present method were compared with those analyzed by the finite element method. The results provided that the stress function based analysis of piezo-bonded laminated composite structure is an efficient and accurate method for initial design stage of piezo-composite structure.

  2. Orbit uncertainty propagation and sensitivity analysis with separated representations

    Science.gov (United States)

    Balducci, Marc; Jones, Brandon; Doostan, Alireza

    2017-09-01

    Most approximations for stochastic differential equations with high-dimensional, non-Gaussian inputs suffer from a rapid (e.g., exponential) increase of computational cost, an issue known as the curse of dimensionality. In astrodynamics, this results in reduced accuracy when propagating an orbit-state probability density function. This paper considers the application of separated representations for orbit uncertainty propagation, where future states are expanded into a sum of products of univariate functions of initial states and other uncertain parameters. An accurate generation of separated representation requires a number of state samples that is linear in the dimension of input uncertainties. The computation cost of a separated representation scales linearly with respect to the sample count, thereby improving tractability when compared to methods that suffer from the curse of dimensionality. In addition to detailed discussions on their construction and use in sensitivity analysis, this paper presents results for three test cases of an Earth orbiting satellite. The first two cases demonstrate that approximation via separated representations produces a tractable solution for propagating the Cartesian orbit-state uncertainty with up to 20 uncertain inputs. The third case, which instead uses Equinoctial elements, reexamines a scenario presented in the literature and employs the proposed method for sensitivity analysis to more thoroughly characterize the relative effects of uncertain inputs on the propagated state.

  3. Probabilistic Thermal Analysis During Mars Reconnaissance Orbiter Aerobraking

    Science.gov (United States)

    Dec, John A.

    2007-01-01

    A method for performing a probabilistic thermal analysis during aerobraking has been developed. The analysis is performed on the Mars Reconnaissance Orbiter solar array during aerobraking. The methodology makes use of a response surface model derived from a more complex finite element thermal model of the solar array. The response surface is a quadratic equation which calculates the peak temperature for a given orbit drag pass at a specific location on the solar panel. Five different response surface equations are used, one of which predicts the overall maximum solar panel temperature, and the remaining four predict the temperatures of the solar panel thermal sensors. The variables used to define the response surface can be characterized as either environmental, material property, or modeling variables. Response surface variables are statistically varied in a Monte Carlo simulation. The Monte Carlo simulation produces mean temperatures and 3 sigma bounds as well as the probability of exceeding the designated flight allowable temperature for a given orbit. Response surface temperature predictions are compared with the Mars Reconnaissance Orbiter flight temperature data.

  4. 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

  5. Magnetospheric Multiscale (MMS) Mission Commissioning Phase Orbit Determination Error Analysis

    Science.gov (United States)

    Chung, Lauren R.; Novak, Stefan; Long, Anne; Gramling, Cheryl

    2009-01-01

    The Magnetospheric MultiScale (MMS) mission commissioning phase starts in a 185 km altitude x 12 Earth radii (RE) injection orbit and lasts until the Phase 1 mission orbits and orientation to the Earth-Sun li ne are achieved. During a limited time period in the early part of co mmissioning, five maneuvers are performed to raise the perigee radius to 1.2 R E, with a maneuver every other apogee. The current baseline is for the Goddard Space Flight Center Flight Dynamics Facility to p rovide MMS orbit determination support during the early commissioning phase using all available two-way range and Doppler tracking from bo th the Deep Space Network and Space Network. This paper summarizes th e results from a linear covariance analysis to determine the type and amount of tracking data required to accurately estimate the spacecraf t state, plan each perigee raising maneuver, and support thruster cal ibration during this phase. The primary focus of this study is the na vigation accuracy required to plan the first and the final perigee ra ising maneuvers. Absolute and relative position and velocity error hi stories are generated for all cases and summarized in terms of the ma ximum root-sum-square consider and measurement noise error contributi ons over the definitive and predictive arcs and at discrete times inc luding the maneuver planning and execution times. Details of the meth odology, orbital characteristics, maneuver timeline, error models, and error sensitivities are provided.

  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. Forecast analysis on satellites that need de-orbit technologies: future scenarios for passive de-orbit devices

    Science.gov (United States)

    Palla, Chiara; Kingston, Jennifer

    2016-09-01

    Propulsion-based de-orbit is a space-proven technology; however, this strategy can strongly limit operational lifetime, as fuel mass is dedicated to the de-orbiting. In addition previous reliability studies have identified the propulsion subsystem as one of the major contributors driving satellite failures. This issue brings the need to develop affordable de-orbit technologies with a limited reliance on the system level performance of the host satellite, ideally largely passive methods. Passive disposal strategies which take advantage of aerodynamic drag as the de-orbit force are particularly attractive because they are independent of spacecraft propulsion capabilities. This paper investigates the future market for passive de-orbit devices in LEO to aid in defining top-level requirements for the design of such devices. This is performed by considering the compliances of projected future satellites with the Inter Agency Space Debris Coordination Committee de-orbit time, to quantify the number of spacecraft that are compliant or non-compliant with the guidelines and, in this way, determine their need for the previously discussed devices. The study is performed by using the SpaceTrak™ database which provides future launch schedules, and spacecraft information; the de-orbit analysis is carried out by means of simulations with STELA. A case study of a passive strategy is given by the de-orbit mechanism technological demonstrator, which is currently under development at Cranfield University and designed to deploy a drag sail at the end of the ESEO satellite mission.

  8. Modal test - Measurement and analysis requirements. [for Viking Orbiter

    Science.gov (United States)

    Wada, B. K.

    1975-01-01

    Data from the Viking Orbiter Modal Test Program are used to illustrate modal test measurement and analysis requirements. The test was performed using a multiple shake dwell technique where data were acquired one channel at a time and recorded on paper tape. Up to ten shakers were used simultaneously, with a complete set of data consisting of 290 strain-gage readings and 125 accelerometer readings. The data analysis provided information sufficient to minimize errors in the data. The list of analyses in order of value is orthogonality, residual mass, frequency sweep, data checks to assure good test data, multilevel trends, global kinetic energy, and global strain energy.

  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. 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.

  14. Dynamical modeling and lifetime analysis of geostationary transfer orbits

    Science.gov (United States)

    Wang, Yue; Gurfil, Pini

    2016-11-01

    The dynamics and lifetime reduction of geostationary transfer orbits (GTOs) are of great importance to space debris mitigation. The orbital dynamics, subjected to a complex interplay of multiple perturbations, are complicated and sensitive to the initial conditions and model parameters. In this paper, a simple but effective non-singular orbital dynamics model in terms of Milankovitch elements is derived. The orbital dynamics, which include the Earth oblateness, luni-solar perturbations, and atmospheric drag, are averaged over the orbital motion of the GTO object, or, as needed, also over the orbital motions of the Moon and Sun, to eliminate the short-period terms. After the averaging process, the effect of the atmospheric drag assumes a simple analytical form. The averaged orbital model is verified through a numerical simulation compared with commercial orbit propagators. GTO lifetime reduction by using the luni-solar perturbations is studied. It is shown that the long-period luni-solar perturbation is induced by the precession of the GTO orbital plane and apsidal line, whereas the short-period perturbation is induced by the periodic luni-solar orbital motions. The long- and short-period perturbations are isolated and studied separately, and their global distribution with respect to the orbital geometry is given. The desired initial orbital geometry with a short orbital lifetime is found and verified by a numerical simulation.

  15. Syn vs Anti Carboxylic Acids in Hybrid Peptides: Experimental and Theoretical Charge Density and Chemical Bonding Analysis.

    Science.gov (United States)

    Pal, Rumpa; Reddy, M B Madhusudana; Dinesh, B; Venkatesha, Manjunath A; Grabowsky, Simon; Jelsch, Christian; Guru Row, Tayur N

    2018-04-12

    A comparative study of syn vs anti carboxylic acids in hybrid peptides based on experimental electron density studies and theoretical calculations shows that, in the anti form, all three bond angles surrounding C carboxyl of the -COOH group are close to ∼120°, as expected for a C-sp 2 atom, whereas in the syn form, the ∠C α -C(O)-O hydroxyl angle is significantly smaller by 5-10°. The oxygen atom in the carboxyl group is more electronegative in the anti form, so the polarity of the acidic O-H bond is higher in the anti form compared to the syn form, as observed within the limitations of H atom treatment in X-ray diffraction. Consequently, the investigated anti carboxylic acid forms the strongest O-H···O hydrogen bond among all model compounds. Furthermore, according to natural bond orbital analysis, the oxygen lone pairs are clearly nonequivalent, as opposed to the general notion of hybridization of equivalent sp 2 and sp 3 lone pairs on carbonyl or hydroxyl oxygen atoms. The hybridization of the lone pairs is directly related to the directionality and strength of hydrogen bonds.

  16. Poisson analysis of streptococcal bond strengthening on stainless steel with and without a salivary conditioning film

    NARCIS (Netherlands)

    Mei, Li; van der Mei, Henny C.; Ren, Yijin; Norde, Willem; Busscher, Henk J.

    2009-01-01

    Poisson analysis of retract force-distance curves in atomic force microscopy (AFM) has yielded a new dimension to the decoupling of individual bond forces into a hydrogen bonding and nonspecific force component. Accordingly, bacterial adhesion forces have been decoupled into a hydrogen bonding and

  17. 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.

  18. Angles-Only Initial Relative Orbit Determination Performance Analysis using Cylindrical Coordinates

    Science.gov (United States)

    Geller, David K.; Lovell, T. Alan

    2017-03-01

    The solution of the initial relative orbit determination problem using angles-only measurements is important for orbital proximity operations, satellite inspection and servicing, and the identification of unknown space objects in similar orbits. In this paper, a preliminary relative orbit determination performance analysis is conducted utilizing the linearized relative orbital equations of motion in cylindrical coordinates. The relative orbital equations of motion in cylindrical coordinates are rigorously derived in several forms included the exact nonlinear two-body differential equations of motion, the linear-time-varying differential equations of motion for an elliptical orbit chief, and the linear-time-invariant differential equations of motion for a circular orbit chief. Using the nonlinear angles-only measurement equation in cylindrical coordinates, evidence of full-relative-state observability is found, contrary to the range observability problem exhibited in Cartesian coordinates. Based on these results, a geometric approach to assess initial relative orbit determination performance is formulated. To facilitate a better understanding of the problem, the focus is on the 2-dimensional initial orbit determination problem. The results clearly show the dependence of the relative orbit determination performance on the geometry of the relative motion and on the time-interval between observations. Analysis is conducted for leader-follower orbits and flyby orbits where the deputy passes directly above or below the chief.

  19. Calculation of Elastic Bond Constants in Atomistic Strain Analysis.

    Science.gov (United States)

    Chen, Haiyuan; Wang, Juanjuan; Ashalley, Eric; Li, Handong; Niu, Xiaobin

    2015-12-01

    Strain analysis has significance both for tailoring material properties and designing nanoscale devices. In particular, strain plays a vital role in engineering the growth thermodynamics and kinetics and is applicable for designing optoelectronic devices. In this paper, we present a methodology for establishing the relationship between elastic bond constants and measurable parameters, i.e., Poisson's ratio ν and systematic elastic constant K. At the atomistic level, this approach is within the framework of linear elastic theory and encompasses the neighbor interactions when an atom is introduced to stress. Departing from the force equilibrium equations, the relationships between ν, K, and spring constants are successfully established. Both the two-dimensional (2D) square lattice and common three-dimensional (3D) structures are taken into account in the procedure for facilitating, bridging the gap between structural complexity and numerical experiments. A new direction for understanding the physical phenomena in strain engineering is established.

  20. Adhesive Characterization and Progressive Damage Analysis of Bonded Composite Joints

    Science.gov (United States)

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

    2014-01-01

    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 indicate that the model is capable of predicting the interactions of damage modes that lead to the failure of the joint.

  1. Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.

    Science.gov (United States)

    Levine, Daniel S; Head-Gordon, Martin

    2017-11-28

    An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn-Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree-Fock results. Substituent effects are illustrated by comparing the C-C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal-metal bonds in experimentally characterized compounds are examined: a [Formula: see text]-[Formula: see text] dimer, the [Formula: see text]-[Formula: see text] bond in dizincocene, and the Mn-Mn bond in dimanganese decacarbonyl.

  2. 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

  3. Computed tomography analysis of wood-adhesive bonds

    Science.gov (United States)

    Modzel, Gunter Georg Rolf

    The importance of wood bonding increased in the last decades due to the increased usage of wood composites whose performance depends to a large extent on the adhesive penetration and subsequent bonding of the adherends. The presented research used XMT (x-ray microtomography) to perform a non-destructive, three-dimensional analysis of the adhesive bondline and wood-structure of Southern yellow pine, Douglas-fir and yellow-poplar samples. A phenol-formaldehyde adhesive was used. The sodium hydroxide catalyst was replaced with rubidium hydroxide during resin formulation. This was done to improve the image contrast. The reconstructions of the wood structure of Southern yellow pine showed tracheids, rays, fusiform rays, resin canals and pits. On the Douglas-fir sample tracheids, pits and rays were displayed clearly. The yellow-poplar images showed vessels, fibers, bordered pits, scalariform sieve plates and rays. The renderings of the adhesive-bondline of Southern yellow pine proved the dominant role of tracheids for the adhesive flow and showed rays as a secondary pathway of adhesive flow. The results revealed no adhesive flow occured through bordered pits, while simple pits permitted some adhesive flow through ray parenchyma. The results for Douglas-fir showed a similar result; the tracheids were the predominant path of adhesive penetration, while rays played a secondary role and no adhesive flow through the pit aperture was visible. The adhesive flow through the microstructure of yellow-poplar wood occured mainly through vessels and also through rays, but no adhesive flow through the pits was directly observed. The segmentation of the images in three phases: void space, cell wall substance and adhesive, enabled the calculation of the effective bondline thickness based on the adhesive, as well as the volumetric measurement of all three elements and their share on the sample volume. Subsequent experiments showed that the exposure of the Southern yellow pine and yellow

  4. 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.

  5. Early Mission Orbit Determination Error Analysis Results for Low-Earth Orbiting Missions using TDRSS Differenced One-way Doppler Tracking Data

    Science.gov (United States)

    Marr, Greg C.

    2003-01-01

    Differencing multiple, simultaneous Tracking and Data Relay Satellite System (TDRSS) one-way Doppler passes can yield metric tracking data usable for orbit determination for (low-cost) spacecraft which do not have TDRSS transponders or local oscillators stable enough to allow the one-way TDRSS Doppler tracking data to be used for early mission orbit determination. Orbit determination error analysis results are provided for low Earth orbiting spacecraft for various early mission tracking scenarios.

  6. An analysis of near-circular lunar mapping orbits

    Indian Academy of Sciences (India)

    extend the life and reduce the maintenance cost. With the orbit size and shape fixed as circular, the parameters which can be changed are inclination and the right ascension of ascending node. The contribution of these parameters to the orbital behaviour in the presence of the gravity field is studied. Appropriate values for ...

  7. Understanding Metallic Bonding: Structure, Process and Interaction by Rasch Analysis

    Science.gov (United States)

    Cheng, Maurice M. W.; Oon, Pey-Tee

    2016-01-01

    This paper reports the results of a survey of 3006 Year 10-12 students on their understandings of metallic bonding. The instrument was developed based on Chi's ontological categories of scientific concepts and students' understanding of metallic bonding as reported in the literature. The instrument has two parts. Part one probed into students'…

  8. 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.

  9. METIS-ESA solar orbiter mission internal straylight analysis

    Science.gov (United States)

    Verroi, E.; Da Deppo, V.; Naletto, G.; Fineschi, S.; Antonucci, E.

    2017-11-01

    METIS is the Multi Element Telescope for Imaging and Spectroscopy for the ESA Solar Orbiter. Its target is the solar corona from a near-Sun orbit in two different spectral bands: the HI UV narrow band at 121.6 nm, and the VL visible light band. METIS adopts a novel inverted externally occulted configuration, where the disk light is shielded by an annular occulter, and an annular aspherical mirror M1 collects the signal coming from the corona. After M1 the coronal light passes through an internal occulter and is then reflected by a second annular mirror M2 toward a narrow filter for the 121.6 nm HI line selection. The visible light reflected by the filter is used to feed a visible light (580 - 640 nm) polarimetric channel. The photospheric light passing through the entrance aperture is back-rejected by a spherical rejection mirror. Since the coronal light is enormously fainter than the photospheric one, a very tough suppression is needed for the internal stray light, in particular the requirement for the stray light suppression is more stringent in the VL than in the UV, because the emission of the corona with respect to the disk emission is different in the two cases, and the requirements are a suppression of at least 10-9 times for the VL and a suppression of at least 10-7 times for the UV channel. This paper presents the stray light analysis for this new coronographic configuration. The complexity of the optomechanical design of METIS, combined with the faintness of the coronal light with respect to the solar disk noise, make a standard ray tracing approach not feasible because it is not sufficient to stop at the first generation of scattered rays in order to check the requirements. Also scattered rays down to the fourth generation must be treated as sources of new scattering light, to analyze the required level of accuracy. If used in a standard ray tracing scattering analysis, this approach is absolutely beyond the computational capabilities today available

  10. Orbit Determination Error Analysis Results for the Triana Sun-Earth L2 Libration Point Mission

    Science.gov (United States)

    Marr, G.

    2003-01-01

    Using the NASA Goddard Space Flight Center's Orbit Determination Error Analysis System (ODEAS), orbit determination error analysis results are presented for all phases of the Triana Sun-Earth L1 libration point mission and for the science data collection phase of a future Sun-Earth L2 libration point mission. The Triana spacecraft was nominally to be released by the Space Shuttle in a low Earth orbit, and this analysis focuses on that scenario. From the release orbit a transfer trajectory insertion (TTI) maneuver performed using a solid stage would increase the velocity be approximately 3.1 km/sec sending Triana on a direct trajectory to its mission orbit. The Triana mission orbit is a Sun-Earth L1 Lissajous orbit with a Sun-Earth-vehicle (SEV) angle between 4.0 and 15.0 degrees, which would be achieved after a Lissajous orbit insertion (LOI) maneuver at approximately launch plus 6 months. Because Triana was to be launched by the Space Shuttle, TTI could potentially occur over a 16 orbit range from low Earth orbit. This analysis was performed assuming TTI was performed from a low Earth orbit with an inclination of 28.5 degrees and assuming support from a combination of three Deep Space Network (DSN) stations, Goldstone, Canberra, and Madrid and four commercial Universal Space Network (USN) stations, Alaska, Hawaii, Perth, and Santiago. These ground stations would provide coherent two-way range and range rate tracking data usable for orbit determination. Larger range and range rate errors were assumed for the USN stations. Nominally, DSN support would end at TTI+144 hours assuming there were no USN problems. Post-TTI coverage for a range of TTI longitudes for a given nominal trajectory case were analyzed. The orbit determination error analysis after the first correction maneuver would be generally applicable to any libration point mission utilizing a direct trajectory.

  11. 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)

  12. How resonance assists hydrogen bonding interactions: an energy decomposition analysis.

    Science.gov (United States)

    Beck, John Frederick; Mo, Yirong

    2007-01-15

    Block-localized wave function (BLW) method, which is a variant of the ab initio valence bond (VB) theory, was employed to explore the nature of resonance-assisted hydrogen bonds (RAHBs) and to investigate the mechanism of synergistic interplay between pi delocalization and hydrogen-bonding interactions. We examined the dimers of formic acid, formamide, 4-pyrimidinone, 2-pyridinone, 2-hydroxpyridine, and 2-hydroxycyclopenta-2,4-dien-1-one. In addition, we studied the interactions in beta-diketone enols with a simplified model, namely the hydrogen bonds of 3-hydroxypropenal with both ethenol and formaldehyde. The intermolecular interaction energies, either with or without the involvement of pi resonance, were decomposed into the Hitler-London energy (DeltaEHL), polarization energy (DeltaEpol), charge transfer energy (DeltaECT), and electron correlation energy (DeltaEcor) terms. This allows for the examination of the character of hydrogen bonds and the impact of pi conjugation on hydrogen bonding interactions. Although it has been proposed that resonance-assisted hydrogen bonds are accompanied with an increasing of covalency character, our analyses showed that the enhanced interactions mostly originate from the classical dipole-dipole (i.e., electrostatic) attraction, as resonance redistributes the electron density and increases the dipole moments in monomers. The covalency of hydrogen bonds, however, changes very little. This disputes the belief that RAHB is primarily covalent in nature. Accordingly, we recommend the term "resonance-assisted binding (RAB)" instead of "resonance-assisted hydrogen bonding (RHAB)" to highlight the electrostatic, which is a long-range effect, rather than the electron transfer nature of the enhanced stabilization in RAHBs. Copyright (c) 2006 Wiley Periodicals, Inc.

  13. The nature of chemical bonds from PNOF5 calculations.

    Science.gov (United States)

    Matxain, Jon M; Piris, Mario; Uranga, Jon; Lopez, Xabier; Merino, Gabriel; Ugalde, Jesus M

    2012-06-18

    Natural orbital functional theory (NOFT) is used for the first time in the analysis of different types of chemical bonds. Concretely, the Piris natural orbital functional PNOF5 is used. It provides a localization scheme that yields an orbital picture which agrees very well with the empirical valence shell electron pair repulsion theory (VSEPR) and Bent's rule, as well as with other theoretical pictures provided by valence bond (VB) or linear combination of atomic orbitals-molecular orbital (LCAO-MO) methods. In this context, PNOF5 provides a novel tool for chemical bond analysis. In this work, PNOF5 is applied to selected molecules that have ionic, polar covalent, covalent, multiple (σ and π), 3c-2e, and 3c-4e bonds. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method.

    Science.gov (United States)

    Genoni, Alessandro

    2017-07-01

    All the current variants of Jayatilaka's X-ray constrained wavefunction (XCW) approach work within the framework of the single-determinant wavefunction ansatz. In this paper, a first-prototype multi-determinant XCW technique is proposed. The strategy assumes that the desired XCW is written as a valence-bond-like expansion in terms of pre-determined single Slater determinants constructed with extremely localized molecular orbitals. The method, which can be particularly suitable to investigate systems with a multi-reference character, has been applied to determine the weights of the resonance structures of naphthalene at different temperatures by exploiting experimental high-resolution X-ray diffraction data. The results obtained have shown that the explicit consideration of experimental structure factors in the determination of the resonance structure weights may lead to results significantly different compared with those resulting only from the simple energy minimization.

  15. Time-slicing of Mother Nature: a method to globally compute electronegativity equalization and orbital charges in bonds

    Science.gov (United States)

    Valois, Denis; Whitehead, M. A.

    1993-12-01

    A new mathematically based model, the "time-slicing of Mother Nature" (TSMN), is presented for computing electronegativity equalization within molecular groups. Compared with other methods such as the localized electronegativity group orbital (LEGO) theory, the mathematically defined TSMN is theoretically more accurate and computationally easier; it guarantees convergence, the speed of computation is optimal in a mathematical sense, it is applicable to branched molecular groups independent of their geometry, and it is numerically stable. The TSMN theory is used to calculate numerous simple and branched hydrocarbons, and lone pair containing molecules; the results are compared with previous calculations and experiment. The TSMN theory is remarkably reliable.

  16. An empirical analysis of stock and bond market liquidity

    OpenAIRE

    Chordia, Tarun; Sarkar, Asani; Subrahmanyam, Avanidhar

    2003-01-01

    This paper explores liquidity movements in stock and Treasury bond markets over a period of more than 1800 trading days. Cross-market dynamics in liquidity are documented by estimating a vector autoregressive model for liquidity (that is, bid-ask spreads and depth), returns, volatility, and order flow in the stock and bond markets. We find that a shock to quoted spreads in one market affects the spreads in both markets, and that return volatility is an important driver of liquidity. Innovatio...

  17. Analysis of Chemical Bonding and Structural Network of Gold Silicide in Core-Shell Silicon Nanowire

    Science.gov (United States)

    Swain, Bibhu P.; Swain, Bhabani S.

    2018-02-01

    The Au-catalyzed core-shell silicon nanowires (Si-NWs) were synthesized by chemical vapor deposition by using SiH4 and H2 precursor gases. The TEM and FTIR studies revealed that the Si-NWs consist of core silicon surrounded by a thick oxide sheath and Au distributed at the a-SiOx/Si interface. The x-ray photoelectron spectroscopy (XPS) was used to study the chemical composition and electronic environments of gold silicide in the a-SiO x /Si-NWs. The elemental analysis and chemical network of gold silicide of core-shell Si-NWs were explained on the basis of the random atomic distribution of Si, O and Au atoms. The Raman spectra and XRD peak reveal the crystalline core of Si-NWs. The individual contribution to the Au (4d) core orbital was deconvoluted to Au-Si-Au, Au-Si-O, Au-Au, Au-O-Au, Au-O-Si and Au=O/Au-O2 bonding structure. The analysis shows that the O linked with Si and Au has also contributed to growth of Si-NWs.

  18. 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.

  19. Orbital imaging and assessment of different orbital models for the valence shell of methanol. Comparison of electron momentum spectroscopy measurements with near-Hartree-Fock limit, MRSD-CI, localized valence bond and density functional theory

    Science.gov (United States)

    Rolke, J.; Zheng, Y.; Brion, C. E.; Shi, Z.; Wolfe, Saul; Davidson, E. R.

    1999-06-01

    The momentum distributions of the valence orbitals of methanol have been studied by electron momentum spectroscopy (EMS) and Hartree-Fock (HF), multi-reference singles and doubles configuration interaction (MRSD-CI), localized valence bond (VB) and density functional theory (DFT) calculations. The experiment was performed using a multichannel EMS spectrometer at a total energy of 1200 eV plus the binding energy. Binding-energy spectra measured in the energy range of 6-47 eV are presented for the azimuthal angles φ=0° and φ=8°. Synthetic binding-energy spectra from Green's function and HF calculations for the azimuthal angles φ=0° and φ=8° in the 6-47 eV energy region are also compared to experiment. In the inner valence region strong splitting of the 4a' and 3a' ionization is observed due to final-state electron correlation effects. The measured momentum profiles are compared with HF calculations at the level of the target HF approximation using basis sets ranging from simple (STO-3G) to large (110-GTO and Trun-pV5Z). DFT calculations at the level of the target Kohn-Sham approximation employing the local density approximation or hybrid functional methods and the large Trun-pV5Z basis set are also compared to experiment. The effects of electron correlation and relaxation are also investigated in the outer valence region by MRSD-CI calculations of the full ion-neutral overlap amplitude using the 110-G(CI) basis set. The shapes of all momentum profiles are well predicted by higher level theory. Some small discrepancy still exists between all theoretical treatments and experiment in the low-momentum region for the HOMO 2a″ orbital. MRSD-CI or DFT (i.e. correlated) methods are needed to adequately describe the shape of the 7a' and (6a'+1a″) momentum profiles. The s-type character in the 5a' momentum profile is underestimated by HF theory and overemphasized by density functional theory (DFT). The 110-G(CI) calculation best predicts the shape for the 5a

  20. 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

  1. System Modeling and Operational Characteristic Analysis for an Orbital Friction Vibration Actuator Used in Orbital Vibration Welding

    Directory of Open Access Journals (Sweden)

    XU, F.

    2013-05-01

    Full Text Available Orbital Friction Vibration Actuator (OFVA is a core component of Orbital Friction Welding (OFW, which is a novel apertureless welding technology utilizing friction heat to implement solid-state joining. In this paper, topology and operational principle of OFVA are introduced, the analytical formulas of the electromagnetic force for the x and y directions, which can drive the mover to generate a circular motion trajectory, are derived, and the characteristic of static electromagnetic force is predicted by analytical method and 2-D (two-dimensional FEM (finite element method, 3-D and measurement. The coupled magnetic field-circuit-motion simulation models which are driven by current and voltage source are established, respectively, and some of its operational characteristics are analyzed. Simulation and experiment validate theoretical analysis and the feasibility of the fabricated prototype, demonstrate the good performance of the OFVA, and provide valuable reference for engineering applications.

  2. HBonanza: a computer algorithm for molecular-dynamics-trajectory hydrogen-bond analysis.

    Science.gov (United States)

    Durrant, Jacob D; McCammon, J Andrew

    2011-11-01

    In the current work, we present a hydrogen-bond analysis of 2673 ligand-receptor complexes that suggests the total number of hydrogen bonds formed between a ligand and its receptor is a poor predictor of ligand potency; furthermore, even that poor prediction does not suggest a statistically significant correlation between hydrogen-bond formation and potency. While we are not the first to suggest that hydrogen bonds on average do not generally contribute to ligand binding affinities, this additional evidence is nevertheless interesting. The primary role of hydrogen bonds may instead be to ensure specificity, to correctly position the ligand within the active site, and to hold the protein active site in a ligand-friendly conformation. We also present a new computer program called HBonanza (hydrogen-bond analyzer) that aids the analysis and visualization of hydrogen-bond networks. HBonanza, which can be used to analyze single structures or the many structures of a molecular dynamics trajectory, is open source and python implemented, making it easily editable, customizable, and platform independent. Unlike many other freely available hydrogen-bond analysis tools, HBonanza provides not only a text-based table describing the hydrogen-bond network, but also a Tcl script to facilitate visualization in VMD, a popular molecular visualization program. Visualization in other programs is also possible. A copy of HBonanza can be obtained free of charge from http://www.nbcr.net/hbonanza. Copyright © 2011 Elsevier Inc. All rights reserved.

  3. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets.

    Science.gov (United States)

    Deringer, Volker L; Tchougréeff, Andrei L; Dronskowski, Richard

    2011-06-02

    Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual bonding indicators. Because the latter require the crystal orbitals to be constructed from local basis sets, the application of the most popular density-functional theory codes (namely, those based on plane waves and pseudopotentials) appears as being ill-fitted to retrieve the chemical bonding information. In this paper, we describe a way to re-extract Hamilton-weighted populations from plane-wave electronic-structure calculations to develop a tool analogous to the familiar crystal orbital Hamilton population (COHP) method. We derive the new technique, dubbed "projected COHP" (pCOHP), and demonstrate its viability using examples of covalent, ionic, and metallic crystals (diamond, GaAs, CsCl, and Na). For the first time, this chemical bonding information is directly extracted from the results of plane-wave calculations. © 2011 American Chemical Society

  4. Analysis of Stability of Orbits of Artificial Lunar Satellites and Configuring of a Lunar Satellite Navigation System

    Science.gov (United States)

    Gordienko, E. S.; Ivashkin, V. V.; Simonov, A. V.

    2017-12-01

    The analysis of the Moon artificial satellite orbits stability and satellite system configuring are important issues of lunar orbital navigational system development. The article analyses the influence of different combinations of perturbations on Moon artificial satellite's obits evolution. The method of Moon artificial satellite's orbital evolution analysis is offered; general stability regions of Moon artificial satellite's orbits are defined and the quality characteristics of the selected orbital groups of the satellite system are evaluated.

  5. Automation Tools for Finite Element Analysis of Adhesively Bonded Joints

    Science.gov (United States)

    Tahmasebi, Farhad; Brodeur, Stephen J. (Technical Monitor)

    2002-01-01

    This article presents two new automation creation tools that obtain stresses and strains (Shear and peel) in adhesively bonded joints. For a given adhesively bonded joint Finite Element model, in which the adhesive is characterised using springs, these automation tools read the corresponding input and output files, use the spring forces and deformations to obtain the adhesive stresses and strains, sort the stresses and strains in descending order, and generate plot files for 3D visualisation of the stress and strain fields. Grids (nodes) and elements can be numbered in any order that is convenient for the user. Using the automation tools, trade-off studies, which are needed for design of adhesively bonded joints, can be performed very quickly.

  6. Gaia in-orbit realignment: overview and data analysis

    NARCIS (Netherlands)

    Mora, A.; Vosteen, L.L.A.

    2012-01-01

    The ESA Gaia spacecraft has two Shack-Hartmann wavefront sensors (WFS) on its focal plane. They are required to refocus the telescope in-orbit due to launch settings and gravity release. They require bright stars to provide good signal to noise patterns. The centroiding precision achievable poses a

  7. Risk Analysis of On-Orbit Spacecraft Refueling Concepts

    Science.gov (United States)

    Cirillo, William M.; Stromgren, Chel; Cates, Grant R.

    2010-01-01

    On-orbit refueling of spacecraft has been proposed as an alternative to the exclusive use of Heavy-lift Launch Vehicles to enable human exploration beyond Low Earth Orbit (LEO). In these scenarios, beyond LEO spacecraft are launched dry (without propellant) or partially dry into orbit, using smaller or fewer element launch vehicles. Propellant is then launched into LEO on separate launch vehicles and transferred to the spacecraft. Refueling concepts are potentially attractive because they reduce the maximum individual payload that must be placed in Earth orbit. However, these types of approaches add significant complexity to mission operations and introduce more uncertainty and opportunities for failure to the mission. In order to evaluate these complex scenarios, the authors developed a Monte Carlo based discrete-event model that simulates the operational risks involved with such strategies, including launch processing delays, transportation system failures, and onorbit element lifetimes. This paper describes the methodology used to simulate the mission risks for refueling concepts, the strategies that were evaluated, and the results of the investigation. The results of the investigation show that scenarios that employ refueling concepts will likely have to include long launch and assembly timelines, as well as the use of spare tanker launch vehicles, in order to achieve high levels of mission success through Trans Lunar Injection.

  8. Chemical bonding and charge density distribution analysis of ...

    Indian Academy of Sciences (India)

    The mid bond electron density values revealed the enhancement of covalent nature between titanium and oxygen ions and predominant ionic nature between barium and oxygen ions. Average grain sizes were estimated for the undoped and doped samples. SEM investigations showed the existence of smaller grains with ...

  9. Chemical bonding and charge density distribution analysis of ...

    Indian Academy of Sciences (India)

    Ceramics; charge density; X-ray diffraction; bonding; microstructure. 1. Introduction. Ferroelectric perovskite materials are .... on Powder Diffraction Standards (JCPDS) database. (PDF# 05-0626). Existence of well-defined and ..... Li W, Xu Z, Chu R, Fu P and Hao J 2010 J. Alloy. Compd. 499 255. 9. Glinchuk M D, Bykov I P, ...

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

    DEFF Research Database (Denmark)

    Zarycz, M. Natalia C.; Sauer, Stephan P. A.; Provasi, Patricio F.

    2014-01-01

    We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the 1J(C-H) coupling constant of CH4 using a decomposition into contributions from localized molecular orbitals and compare with the 1J(N-H) coupling constant in NH3. 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...

  11. 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.

  12. Dispersion analysis for baseline reference mission 1. [flight simulation and trajectory analysis for space shuttle orbiter

    Science.gov (United States)

    Kuhn, A. E.

    1975-01-01

    A dispersion analysis considering 3 sigma uncertainties (or perturbations) in platform, vehicle, and environmental parameters was performed for the baseline reference mission (BRM) 1 of the space shuttle orbiter. The dispersion analysis is based on the nominal trajectory for the BRM 1. State vector and performance dispersions (or variations) which result from the indicated 3 sigma uncertainties were studied. The dispersions were determined at major mission events and fixed times from lift-off (time slices) and the results will be used to evaluate the capability of the vehicle to perform the mission within a 3 sigma level of confidence and to determine flight performance reserves. A computer program is given that was used for dynamic flight simulations of the space shuttle orbiter.

  13. 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.

  14. 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...

  15. 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.

  16. 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

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

    Indian Academy of Sciences (India)

    Special Issue on CHEMICAL BONDING. DOI 10.1007/s12039-016-1149-2. Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br···Br and type II. Br···Cl interactions. MYSORE S PAVAN and TAYUR N GURU ROW. ∗. Solid State and Structural Chemistry Unit, ...

  18. 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…

  19. 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

  20. 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.

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

    Directory of Open Access Journals (Sweden)

    A. Alabakhshizadeh

    2011-01-01

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

  2. Statistical failure analysis of adhesive resin cement bonded dental ceramics

    Science.gov (United States)

    Wang, Yaou; Katsube, Noriko; Seghi, Robert R; Rokhlin, Stanislav I.

    2007-01-01

    The goal of this work is to quantitatively examine the effect of adhesive resin cement on the probability of crack initiation from the internal surface of ceramic dental restorations. The possible crack bridging mechanism and residual stress effect of the resin cement on the ceramic surface are examined. Based on the fracture-mechanics-based failure probability model, we predict the failure probability of glass-ceramic disks bonded to simulated dentin subjected to indentation loads. The theoretical predictions match experimental data suggesting that both resin bridging and shrinkage plays an important role and need to be considered for accurate prognostics to occur. PMID:18670583

  3. Carbene→N Coordination Bonds in Drugs: A Quantum Chemical ...

    Indian Academy of Sciences (India)

    Abstract. Coordination chemistry of bonds between main group elements and electron donating ligands as .... electronic nature of the compounds so as to establish ... a transition state. Gibbs free energy was calculated for all the optimized structures. Natural Bond Orbital. (NBO)24 analysis was also carried out to estimate.

  4. Orbital data applications for space objects conjunction assessment and situation analysis

    CERN Document Server

    Chen, Lei; Liang, Yan-Gang; Li, Ke-Bo

    2017-01-01

    This book introduces readers to the application of orbital data on space objects in the contexts of conjunction assessment and space situation analysis, including theories and methodologies. It addresses the main topics involved in space object conjunction assessment, such as: orbital error analysis of space objects; close approach analysis; the calculation, analysis and application of collision probability; and the comprehensive assessment of collision risk. In addition, selected topics on space situation analysis are also presented, including orbital anomaly and space event analysis, and so on. The book offers a valuable guide for researchers and engineers in the fields of astrodynamics, space telemetry, tracking and command (TT&C), space surveillance, space situational awareness, and space debris, as well as for graduates majoring in flight vehicle design and related fields.

  5. 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)

  6. Element quality analysis: estimating the accuracy of ephemeris predictions from orbital elements

    Science.gov (United States)

    Siegel, Alan

    1994-07-01

    Element Quality Analysis (EQA) is the evaluation of the accuracy with which an orbital element set describes the orbit of a satellite. This paper proposes practical methods for evaluating element quality and describes the benefits of improved EQA. The paper first discusses the need for and applications of EQA. Past and current operational methods for EQA are then considered. The main portion of the paper describes alternative methods for EQA.

  7. 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.

  8. Analysis on fibre orientation of thermal bonded nonwoven

    Science.gov (United States)

    Musa, Atiyyah; Gong, Rong Hugh; Nasir, Eryna; Baharudin, Aznin; Tulos, Najua

    2016-02-01

    The aim of this research is to produce some three-dimensional (3D) nonwoven fabrics with variation in weight and type of fibre and then analyse their fibre orientation distribution by fast Fourier Transform (FFT) method. Three different fibres were used: polyester, polypropylene and blended polyester and polypropylene. Fabric weight varied from 20 to 180 g/m2. The processes of web formation and consolidation were based on the principle of air-laid and hot through-air thermal bonding technique. The result of the fibre orientation showed a random distribution of the fibres for all the samples. It indicated that there was no relationship between the variables and fibre orientation distribution. The position of 3D web whether from the top or side part did not show any variation and thus they did not have the influence towards the fibre orientation.

  9. Experimental Analysis of Bisbenzocyclobutene Bonded Capacitive Micromachined Ultrasonic Transducers.

    Science.gov (United States)

    Manwar, Rayyan; Chowdhury, Sazzadur

    2016-06-24

    Experimental measurement results of a 1.75 mm × 1.75 mm footprint area Capacitive Micromachined Ultrasonic Transducer (CMUT) planar array fabricated using a bisbenzocyclobutene (BCB)-based adhesive wafer bonding technique has been presented. The array consists of 40 × 40 square diaphragm CMUT cells with a cavity thickness of 900 nm and supported by 10 µm wide dielectric spacers patterned on a thin layer of BCB. A 150 µm wide one µm thick gold strip has been used as the contact pad for gold wire bonding. The measured resonant frequency of 19.3 MHz using a Polytec™ laser Doppler vibrometer (Polytec™ MSA-500) is in excellent agreement with the 3-D FEA simulation result using IntelliSuite™. An Agilent ENA5061B vector network analyzer (VNA) has been used for impedance measurement and the resonance and anti-resonance values from the imaginary impedance curve were used to determine the electromechanical coupling co-efficient. The measured coupling coefficient of 0.294 at 20 V DC bias exhibits 40% higher transduction efficiency as compared to a measured value published elsewhere for a silicon nitride based CMUT. A white light interferometry method was used to measure the diaphragm deflection profiles at different DC bias. The diaphragm center velocity was measured for different sub-resonant frequencies using a Polytec™ laser Doppler vibrometer that confirms vibration of the diaphragm at different excitation frequencies and bias voltages. Transmit and receive operations of CMUT cells were characterized using a pitch-catch method and a -6 dB fractional bandwidth of 23% was extracted from the received signal in frequency domain. From the measurement, it appears that BCB-based CMUTs offer superior transduction efficiency as compared to silicon nitride or silicon dioxide insulator-based CMUTs, and provide a very uniform deflection profile thus making them a suitable candidate to fabricate highly energy efficient CMUTs.

  10. Orbital Cellulitis and Subperiosteal Abscess: A 5-year Outcomes Analysis.

    Science.gov (United States)

    Erickson, Benjamin P; Lee, Wendy W

    2015-06-01

    Orbital cellulitis and subperiosteal abscess (SPA) are historically associated with poor outcomes. We seek to characterize current associations with abscess formation, surgical failure and vision loss. All cases of orbital cellulitis presenting to an affiliated hospital between April 2008 and 2013 were critically reviewed. Thirty patients met inclusion criteria. Average age was 28.7 ± 24.4. The male to female ratio was 2:1. Abscesses were identified in 56.7% of patients. Adults were less likely than children to present with abscesses (28.6% vs. 81.3%, p = 0.008). Of the other factors analyzed, only antibiotic use before admission (70.5% vs. 23.1%, p = 0.03) and maximum restriction (-2.5 ± 1.2 vs. -0.9 ± 0.7, p = 0.008) were associated with SPA. Temperature at presentation (37.9 ± 0.9 vs. 37.1 ± 0.4, p = 0.04), relative proptosis (5.8 ± 3.3 mm vs. 2.1 ± 1.1, p = 0.002) and abscess volume (4.3 ± 1.3 mm(3) vs. 0.7 ± 0.5 mm(3), p = 0.0004) were associated with progression to surgery. Reoperation was required in 26.7% of patients. Of these, two-thirds had combined superior/medial abscesses that re-accumulated after isolated endonasal surgery. Two of the 3 patients with profound vision loss had a dental etiology. Only young age, prior antibiotics and degree of restriction predicted the presence of an abscess. Re-accumulation was more common than anticipated, and drainage of superior/medial abscesses by endoscopic surgery alone had the strongest association with surgical failure. Patients with odontogenic abscesses must be treated with particular caution.

  11. 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…

  12. 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.

  13. 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)

  14. 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.

  15. Mechanical Analysis of Stress Distribution in a Carbon Fiber-Reinforced Polymer Rod Bonding Anchor

    Directory of Open Access Journals (Sweden)

    Peng Feng

    2014-04-01

    Full Text Available This paper presents an elastic shear stress distribution theoretical model at the carbon fiber-reinforced polymer (CFRP-adhesive interface of a single-rod and a multi-rod straight-pipe bonding anchor. A comparison between theoretical and finite element analysis results reveals that the accuracy of the theory can be used to guide the preliminary design of CFRP rod bonding anchors. The mechanical performance of the inner cone bonding anchor for multi-rods are evaluated within different coefficients of friction and inner inclined angles. Numerical results indicate that the straight-parabolic inner cone bonding anchor has a significant effect on reducing the shear force at the loading end.

  16. TEM Analysis of Interfaces in Diffusion-Bonded Silicon Carbide Ceramics Joined Using Metallic Interlayers

    Science.gov (United States)

    Ozaki, T.; Tsuda, H.; Halbig, M. C.; Singh, M.; Hasegawa, Y.; Mori, S.; Asthana R.

    2016-01-01

    Silicon Carbide (SiC) is a promising material for thermo-structural applications due to its excellent high-temperature mechanical properties, oxidation resistance, and thermal stability. However, joining and integration technologies are indispensable for this material in order to fabricate large size and complex shape components with desired functionalities. Although diffusion bonding techniques using metallic interlayers have been commonly utilized to bond various SiC ceramics, detailed microstructural observation by Transmission Electron Microscopy (TEM) of the bonded area has not been carried out due to difficulty in preparing TEM samples. In this study, we tried to prepare TEM samples from joints of diffusion bonded SiC ceramics by Focused Ion Beam (FIB) system and carefully investigated the interfacial microstructure by TEM analysis. The samples used in this study were SiC fiber bonded ceramics (SA-Tyrannohex: SA-THX) diffusion bonded with metallic interlayers such as Ti, TiMo, and Mo-B. In this presentation, the result of microstructural analysis obtained by TEM observations and the influence of metallic interlayers and fiber orientation of SA-THX on the joint microstructure will be discussed.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. 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

  2. Factors affecting the bond strength of self-etch adhesives: A meta-analysis of literature

    Science.gov (United States)

    Vanajasan, P Pranau; Dhakshinamoorthy, Malarvizhi; Rao, CV Subba

    2011-01-01

    Aim: The purpose of this study is to critically evaluate the factors that affect the bond strength of one-step and two-step self-etch adhesives by using meta-analysis. Materials and Methods: Potential papers that were selected according to inclusion and exclusion criteria from articles were published in 13 peer-reviewed journals using “PubMed data base”. From each report, means and standard deviations of bond strengths were extracted and tabulated with corresponding experimental conditions. Results: All the studied parameters showed no significant difference, except for dentin origin/site and bonding area. In addition, statistical analysis done with ANOVA showed statistical significance between the one-step and two-step self-etch adhesives. Conclusions: Our analysis has showed that two-step self-etch adhesive system showed a superior in vitro performance in comparison to one-step self-etch system. Nevertheless, certain factors such as dentin origin, site and area of bonding affect the bond strength of adhesives. PMID:21691509

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

  4. Failure Analysis of Space Shuttle Orbiter Valve Poppet

    Science.gov (United States)

    Russell, Rick

    2010-01-01

    The poppet failed during STS-126 due to fatigue cracking that most likely was initiated during MDC ground-testing. This failure ultimately led to the discovery that the cracking problem was a generic issue effecting numerous poppets throughout the Shuttle program's history. This presentation has focused on the laboratory analysis of the failed hardware, but this analysis was only one aspect of a comprehensive failure investigation. One critical aspect of the overall investigation was modeling of the fluid flow through this valve to determine the possible sources of cyclic loading. This work has led to the conclusion that the poppets are failing due to flow-induced vibration.

  5. Space Trajectory Error Analysis Program (STEAP) for halo orbit missions. Volume 2: Programmer's manual

    Science.gov (United States)

    Byrnes, D. V.; Carney, P. C.; Underwood, J. W.; Vogt, E. D.

    1974-01-01

    The six month effort was responsible for the development, test, conversion, and documentation of computer software for the mission analysis of missions to halo orbits about libration points in the earth-sun system. The software consisting of two programs called NOMNAL and ERRAN is part of the Space Trajectories Error Analysis Programs. The program NOMNAL targets a transfer trajectory from earth on a given launch date to a specified halo orbit on a required arrival date. Either impulsive or finite thrust insertion maneuvers into halo orbit are permitted by the program. The transfer trajectory is consistent with a realistic launch profile input by the user. The second program ERRAN conducts error analyses of the targeted transfer trajectory. Measurements including range, doppler, star-planet angles, and apparent planet diameter are processed in a Kalman-Schmidt filter to determine the trajectory knowledge uncertainty.

  6. 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.

  7. 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.

  8. 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

    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...

  9. Structure and bonding nature of the strained Lewis acid 3-methyl-1-boraadamantane: a case study employing a new data-analysis procedure in gas electron diffraction.

    Science.gov (United States)

    Vishnevskiy, Yury V; Abaev, Maxim A; Rykov, Anatolii N; Gurskii, Mikhail E; Belyakov, Pavel A; Erdyakov, Sergey Yu; Bubnov, Yuri N; Mitzel, Norbert W

    2012-08-20

    Base-free 3-methyl-1-boraadamantane was synthesized by starting from its known THF adduct, transforming it to a butylate-complex with n-butyllithium, cleaving the cage with acetyl chloride to give 3-n-butyl-5-methyl-7-methylene-3-borabicyclo[3.3.1]nonane and closing the cage again by reacting the latter with dicyclohexylborane. The identity of 3-methyl-1-boraadamantane was proven by (1) H, (11) B and (13) C NMR spectroscopy and elemental analysis. The experimental equilibrium structure of the free 3-methyl-1-boraadamantane molecules has been determined at 100 °C by using gas-phase electron diffraction. For this structure determination, an improved method for data analysis has been introduced and tested: the structural refinement versus gas-phase electron diffraction data (in terms of Cartesian coordinates) with a set of quantum-chemically derived regularization constraints for the complete structure under optimization of a regularization constant, which maximizes the contribution of experimental data while retaining a stable refinement. The detailed analysis of parameter errors shows that the new approach allows obtaining more reliable results. The most important structural parameters are: r(e) (B-C)(av) =1.556(5) Å, angle(e) (C-B-C)(av) =116.5(2)°. The configuration of the boron atom is pyramidal with ∑ angle (C-B-C)=349.4(4)°. The nature of bonding was analyzed further by applying the natural bond orbital (NBO) and atoms in molecules (AIM) approaches. The experimentally observed shortening of the B-C bonds and elongation of the adjacent C-C bonds can be explained by the σ(C-C)→p(B) hyperconjugation model. Both NBO and AIM analyses predict that the B-C bonds are significantly bent in the direction out of the cage. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Anatomy of Bond Formation. Bond Length Dependence on the Extent of Electron Sharing in Chemical Bonds from the Analysis of Domain-Averaged Fermi holes.

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Cooper, D.L.

    2007-01-01

    Roč. 135, č. 7, (2007) , s. 31-41 ISSN 0301-7249 R&D Projects: GA AV ČR(CZ) IAA4072006 Institutional research plan: CEZ:AV0Z40720504 Keywords : electron sharing * chemical bonds * domain averaged fermi holes Subject RIV: CF - Physical ; Theoretical Chemistry

  11. Ab initio localized charge distributions. Theory and a detailed analysis of the water dimer-hydrogen bond

    Energy Technology Data Exchange (ETDEWEB)

    Jensen, J.H.; Gordon, M.S. [Ames Lab., IA (United States)

    1995-05-18

    The method of localized charge distributions, originally implemented for semiempirical molecular orbital (MO) theory, is reintroduced and implemented for ab initio self-consistent field MO theory. This theory is then used in conjunction with localized second-order Moller-Plesset (MP2) pair energies to analyze the hydrogen bond in the water dimer. It is found that this hydrogen bond can be explained as the competition between the intrawater electronic kinetic energy pressure and the interwater potential energy suction. 27 refs., 24 figs.

  12. Space Trajectory Error Analysis Program (STEAP) for halo orbit missions. Volume 1: Analytic and user's manual

    Science.gov (United States)

    Byrnes, D. V.; Carney, P. C.; Underwood, J. W.; Vogt, E. D.

    1974-01-01

    Development, test, conversion, and documentation of computer software for the mission analysis of missions to halo orbits about libration points in the earth-sun system is reported. The software consisting of two programs called NOMNAL and ERRAN is part of the Space Trajectories Error Analysis Programs (STEAP). The program NOMNAL targets a transfer trajectory from Earth on a given launch date to a specified halo orbit on a required arrival date. Either impulsive or finite thrust insertion maneuvers into halo orbit are permitted by the program. The transfer trajectory is consistent with a realistic launch profile input by the user. The second program ERRAN conducts error analyses of the targeted transfer trajectory. Measurements including range, doppler, star-planet angles, and apparent planet diameter are processed in a Kalman-Schmidt filter to determine the trajectory knowledge uncertainty. Execution errors at injection, midcourse correction and orbit insertion maneuvers are analyzed along with the navigation uncertainty to determine trajectory control uncertainties and fuel-sizing requirements. The program is also capable of generalized covariance analyses.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-10-01

    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)

  15. Peculiarities of multiple Cr-Cr bonding. Insights from the analysis of domain-averaged Fermi holes.

    Science.gov (United States)

    Ponec, R; Feixas, Ferran

    2009-07-23

    The recently proposed methodology known as the analysis of domain-averaged Fermi holes was applied to reveal the nature and peculiarity of metal-metal bonding interactions in two recently reported complexes with an ultrashort, presumably quintuple Cr-Cr bond. The results of the analysis straightforwardly confirm the considerable reduction of the Cr-Cr bond order resulting from depletion of the electron density from one of the electron pairs involved in the metal-metal bonding. Because of this depletion, the Cr-Cr bond can be best classified as the effective quadruple bond, with the contribution of another weak component corresponding to the antiferromagnetic coupling of electrons in one of the available delta-electron pairs.

  16. Independent Orbiter Assessment (IOA): Analysis of the electrical power generation/fuel cell powerplant subsystem

    Science.gov (United States)

    Brown, K. L.; Bertsch, P. J.

    1986-01-01

    Results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Electrical Power Generation (EPG)/Fuel Cell Powerplant (FCP) hardware. The EPG/FCP hardware is required for performing functions of electrical power generation and product water distribution in the Orbiter. Specifically, the EPG/FCP hardware consists of the following divisions: (1) Power Section Assembly (PSA); (2) Reactant Control Subsystem (RCS); (3) Thermal Control Subsystem (TCS); and (4) Water Removal Subsystem (WRS). The IOA analysis process utilized available EPG/FCP hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.

  17. 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.

  18. 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).

  19. 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

  20. 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

  1. 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.

  2. 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 ; Theoretical Chemistry Impact factor: 1.392, year: 2004

  3. Three-Dimensional Cephalometric Analysis of Orbital Morphology Modification for Midface Correction Surgery.

    Science.gov (United States)

    Smektala, Tomasz; Staniszewska, Ewelina; Sławińska, Agata; Sporniak-Tutak, Katarzyna; Tutak, Marcin; Jędrzejewski, Marcin; Chrusciel-Nogalska, Małgorzata; Olszewski, Raphael

    2016-09-01

    The aim of this study was to create an evidence-based three-dimensional cephalometric analysis of orbits in order to perform time-efficient measurements of postoperative orbital morphology changes. The authors used 23 (11 bilateral and 1 unilateral) anatomical landmarks. Based on these, 6 planes, 12 angular and 16 linear measurements were determined. A three dimensional analysis was performed twice by two observers on pre and post-operative computed tomography scans of six patients who had undergone midface advancement. The mean, minimal and maximal difference, as well as standard deviation (SD) and intraclass correlation coefficient (ICC) for the inter- and intra-observer landmark selection reliability were calculated. Additionally, the mean, minimal, maximal difference and standard deviation between pre- and post-operative angular and linear measurements were calculated to examine a connection between the established measurements and any morphological change. The inter and intra-examiner accuracy of all landmarks for three axes was >0.9 ICC. Despite excellent inter and intra-examiner agreement (dimensional cephalometric analysis of orbits proposed.

  4. 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

  5. Nonlinear Dynamic Analysis of RC Shear Walls using Damage Mechanics Approach Considering Bond-Slip Effects

    Directory of Open Access Journals (Sweden)

    N. Davoodi

    2015-07-01

    Full Text Available In this research, nonlinear dynamic analysis of concrete shear wall using a new nonlinear model based on damage mechanics approach and considering bond slip effects is presented. Nonlinear behavior of concrete is modeled by a rotational smeared crack model using damage mechanics approach. The proposed model considers major characteristics of the concrete subjected to two and three dimensional loading conditions. These characteristics are pre-softening behavior, softening initiation criteria and fracture energy conservation. The model was used in current research analysis after verification by some available numerical tests. Reinforcements are modeled by a bilinear relationship using two models: Discrete truss steel element and Smeared model. In Discrete model the effects of bond-slide between concrete and rebar is mentioned using the bond-link element model concept. Based on the presented algorithms and methodology, an FEM code is developed in FORTRAN. The validity of the proposed models and numerical algorithms has been checked using the available experimental results. Finally, numerical simulation of CAMUS I and CAMUS III reinforced concrete shear walls is carried out. Comparisons of deduced results confirm the validity of proposed models. The obtained results, both in the expected displacements and crack profiles for the walls, show a good accuracy with respect to the experimental results. Also, using discrete truss element model with respect to the smeared steel model leads to increasing the accuracy of maximum displacement response to 7% in analysis.

  6. Spectral analysis and DFT computations of the hydrogen bonded complex between 2,6-diaminopyridine with 2,6-dichloro-4-nitrophenol in different solvents

    Science.gov (United States)

    Al-Ahmary, Khairia M.; Soliman, Saied M.; Habeeb, Moustafa M.; Al-Obidan, Areej H.

    2017-09-01

    . An important aim of this work is analysis of the interaction energies between the filled natural bond orbitals (NBOs) and the empty ones in order to shed the light on the ease of electron delocalization among bonds in the novel hydrogen bonded complex.

  7. 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.

  8. 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.

  9. The Bonding Situation in Metalated Ylides.

    Science.gov (United States)

    Scharf, Lennart T; Andrada, Diego M; Frenking, Gernot; Gessner, Viktoria H

    2017-03-28

    Quantum chemical calculations have been carried out to study the electronic structure of metalated ylides particularly in comparison to their neutral analogues, the bisylides. A series of compounds of the general composition Ph 3 P-C-L with L being either a neutral or an anionic ligand were analyzed and the impact of the nature of the substituent L and the total charge on the electronics and bonding situation was studied. The charge at the carbon atom as well as the dissociation energies, bond lengths, and Wiberg bond indices strongly depend on the nature of L. Here, not only the charge of the ligand but also the position of the charge within the ligand backbone plays an important role. Independent of the substitution pattern, the NBO analysis reveals the preference of unsymmetrical bonding situations (P=C-L or P-C=L) for almost all compounds. However, Lewis structures with two lone-pair orbitals at the central carbon atom are equally valid for the description of the bonding situation. This is confirmed by the pronounced lone-pair character of the frontier orbitals. Energy decomposition analysis mostly reveals the preference of several bonding situations, mostly with dative and ylidic electron-sharing bonds (e.g., P→C - -L). In general, the anionic systems show a higher preference of the ylidic bonding situations compared to the neutral analogues. However, in most of the cases different resonance structures have to be considered for the description of the "real" bonding situation. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  10. Structural and vibrational spectral studies on hydrogen bonded salts ...

    Indian Academy of Sciences (India)

    The optimized molecular geometry and computed vibrational spectra are compared with experimental results, which show significant agreement. The natural bond orbital (NBO) analysis was carried out to interpret hyperconjucative interaction and intramolecular charge transfer (ICT). This analysis gives the precise insight ...

  11. Theoretical exploration of pnicogen bond noncovalent interactions ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 10. Theoretical ... Keywords. Noncovalent interaction; pnicogen bond; natural bond orbital theory; natural resonance theory; electron density topological property. ... The natural bond orbital interactions in the ZBs are mainly LP1,2 (O) → * (P-X). The P-X ...

  12. Analysis of IUE data on V426 Ophiuchi - Outburst and orbital variability

    Science.gov (United States)

    Szkody, Paula; Mateo, Mario

    1988-01-01

    Time-resolved IUE spectra throughout two orbits of the dwarf nova V426 Oph during quiescence are presented. It is found that the visual and C IV fluxes remain relatively constant during both orbits, whereas the UV coninua and Mg II lines vary by 20-30 percent. The time scales of this variability are discussed. Analysis of other spectra at brighter optical magnitudes shows that the UV lags the optical during a probable rise to outburst, similar to the behavior of SS Cyg. The reddening of V426 Oph is determined to be E(B-V) = 0.1. The contribution of the white dwarf to the UV flux at quiescence is estimated to be 25 percent, based on the system parameters of Hessman (1988) and the period-temperature relation of Sion (1987).

  13. 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

  14. 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.

  15. Preparation and analysis of evaporatively bonded superalloys for use in hydrogen burning gas turbines

    Science.gov (United States)

    Tatsinkou Nguelo, Serges Eric

    Superalloys for use in hydrogen-burning gas turbines must demonstrate long-term durability in environments that may be more corrosive than typical turbines due to the presence of impurities in the combusted syngas. This long-term durability implies high oxidation and spallation resistance to different types of corrosion attacks as well as a high strength to be able to withstand the residual stresses induced by the temperature gradients. The performance of these superalloys in these environments can only be realistically assessed if their design involves a good understanding of the types of microcontaminants present in the syngas as well as resulting stresses induced during high temperature operation. This work has two main goals: 1) Characterize the composition of typical syngas combustion flue gases and 2) Successfully fabricate bi-layer structures of iron- and nickel-based superalloys using evaporative metal bonding (EMB) and perform a finite element analysis to predict the stresses at the bonding surface at all temperatures.

  16. Chemical bond fundamental aspects of chemical bonding

    CERN Document Server

    Frenking, Gernot

    2014-01-01

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

  17. Direct Detection and Orbit Analysis of the Exoplanets HR 8799 bcd from Archival 2005 Keck/NIRC2 Data

    Science.gov (United States)

    Currie, Thayne; Fukagawa, Misato; Thalmann, Christian; Matsumura, Soko; Plavchan, Peter

    2012-01-01

    We present previously unpublished July 2005 H-band coronagraphic data of the young, planet-hosting star HR 8799 from the newly-released Keck/NIRC2 archive. Despite poor observing conditions, we detect three of the planets (HR 8799 bcd), two of them (HR 8799 bc) without advanced image processing. Comparing these data with previously published 1998-2011 astrometry and that from re-reduced October 2010 Keck data constrains the orbits of the planets. Analyzing the planets' astrometry separately, HR 8799 d's orbit is likely inclined at least 25 deg from face-on and the others may be on in inclined orbits. For semimajor axis ratios consistent with a 4:2:1 mean-motion resonance our analysis yields precise values for HR 8799 bcd's orbital parameters and strictly constrains the planets' eccentricities to be less than 0.18-0.3. However, we find no acceptable orbital solutions with this resonance that place the planets in face-on orbits; HR 8799 d shows the largest deviation from such orbits. Moreover, few orbits make HR 8799 d coplanar with b and c, whereas dynamical stability analyses used to constrain the planets' masses typically assume coplanar and/or fare.on orbits. This paper illustrates the significant science gain enabled with the release of the NIRC2 archive.

  18. 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)

  19. Analysis of the radical hydrogen transfer pathway for cleaving strong bonds in coal

    Energy Technology Data Exchange (ETDEWEB)

    Autrey, S.T.; Camaioni, D.M.; Ferris, K.F.; Franz, J.A.

    1993-09-01

    Hydrogen transfer processes involving radical intermediates are of key importance in the liquefaction of coal. While the primary function of donor solvents is to transfer H{lg_bullet} to coal-derived radicals that form when weak bonds are cleaved thermolytically, growing evidence suggests that the donor solvent can play a role in promoting cleavage of strong {alpha}-bonds. McMillen and Malhotra have explained the results in terms of a single-step mechanism referred to as radical H-transfer (RHT). Mechanistic kinetic models have been used to suggest the importance of RHT pathways in anthracene- and pyrene-based solvent systems. However, we question the reliability of these approaches because little experimental data exists to support the 16.5 kcal/mol intrinsic barriers they assume for RHT reactions. Unambiguous evidence for RHT is very difficult to obtain experimentally because at the temperatures required to activate the RHT reaction, a suite of multistep reactions can occur, which yield the same products, i.e. H-elimination from hydroaryl radicals followed by ipso addition. For this reason, we have sought to gain insight to barrier heights for RHT from theory. This paper reports our use of Marcus theory in combination with ab initio and semiempirical molecular orbital methods to show how the intrinsic barriers for RHT reactions depend on structural and thermodynamic properties of the reacting partners. In addition, reactions thought to be mediated by RHT are reexamined using mechanistic kinetic modeling (MKM) to determine the extent to which these reactions can be explained by conventional pathways.

  20. On the covalent character of rare gas bonding interactions: a new kind of weak interaction.

    Science.gov (United States)

    Zou, Wenli; Nori-Shargh, Davood; Boggs, James E

    2013-01-10

    At the averaged quadratic coupled-cluster (AQCC) level, a number of selected rare gas (Rg) containing systems have been studied using the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), and several other analysis methods. According to the criteria for a covalent bond, most of the Rg-M (Rg = He, Ne, Ar, Kr, Xe; M = Be, Cu, Ag, Au, Pt) bonds in this study are assigned to weak interactions instead of van der Walls or covalent ones. Our results indicate that the rare gas bond is a new kind of weak interaction, like the hydrogen bond for example.

  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. 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

  3. 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.

  4. Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein

    Directory of Open Access Journals (Sweden)

    Yusuke Kanematsu

    2016-01-01

    Full Text Available Photoactive yellow protein (PYP has a characteristic hydrogen bond (H bond between p-coumaric acid chromophore and Glu46, whose OH bond length has been observed to be 1.21 Å by the neutron diffraction technique [Proc. Natl. Acad. Sci. 106, 440–4]. Although it has been expected that such a drastic elongation of the OH bond could be caused by the quantum effect of the hydrogen nucleus, previous theoretical computations including the nuclear quantum effect have so far underestimated the bond length by more than 0.07 Å. To elucidate the origin of the difference, we performed a vibrational analysis of the H bond on potential energy curve with O…O distance of 2.47 Å on the equilibrium structure, and that with O…O distance of 2.56 Å on the experimental crystal structure. While the vibrationally averaged OH bond length for equilibrium structure was underestimated, the corresponding value for crystal structure was in reasonable agreement with the corresponding experimental values. The elongation of the O…O distance by the quantum mechanical or thermal fluctuation would be indispensable for the formation of a low-barrier hydrogen bond in PYP.

  5. A New Material Model for 2D FE Analysis of Adhesively Bonded Composite Joints

    Directory of Open Access Journals (Sweden)

    Libin ZHAO

    2014-12-01

    Full Text Available Effective and convenient stress analysis techniques play important roles in the analysis and design of adhesively bonded composite joints. A new material model is presented at the level of composite ply according to the orthotropic elastic mechanics theory and plane strain assumption. The model proposed has the potential to reserve nature properties of laminates with ply-to-ply modeling. The equivalent engineering constants in the model are obtained only by the material properties of unidirectional composites. Based on commercial FE software ABAQUS, a 2D FE model of a single-lap adhesively bonded joint was established conveniently by using the new model without complex modeling process and much professional knowledge. Stress distributions in adhesive were compared with the numerical results by Tsai and Morton and interlaminar stresses between adhesive and adherents were compared with the results from a detailed 3D FE analysis. Good agreements in both cases verify the validity of the proposed model. DOI: http://dx.doi.org/10.5755/j01.ms.20.4.5960

  6. Halogen Bonds in Novel Polyhalogen Monoanions.

    Science.gov (United States)

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

    2017-06-27

    Polyhalogen monoanions [X 2n+1 ] - (X=Cl and Br; n=1, 2, 3, 4, and 5) have been systematically studied using the block-localized wave function (BLW) method, which offers a valence bond (VB) analysis. For each species, the most stable isomer can be described as a central halide anion X - non-classically bonded to a number of dihalogen molecules X 2 via "halogen bonds". VB analyses confirm the dominant role of the charge-transfer interaction between the lone pair on X - and the σ-anti-bonding orbital of X 2 molecule (n→σ*) in X 3 - and higher analogues. Thus, our study demonstrates that these halogen bonds are essentially dative covalent interactions. Importantly, the charge-transfer interaction between [X 2n-1 ] - and X 2 decreases with the increasing n, in accord with the weakening of the Lewis basicity as characterized by the corresponding HOMO energy. The reduction of the charge transfer interaction underscores the reduction of covalence in halogen bonds in [X 2n+1 ] - . This tendency highlights the anti-cooperative effect in polyhalogen monoanions. All in all, the halogen bond between X - and nX 2 molecules exhibits the same trends as in X - with a single X 2 molecule. In other words, halogen bonding in the larger clusters derives from the same bonding mechanism as the [X 3 ] - anion. As such, the X - ⋅⋅⋅X 2 halogen bond at different bond lengths forms a gauge of covalence for the entire [X 2n+1 ] - family. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The constrained space orbital variation analysis for periodic ab initio calculations

    International Nuclear Information System (INIS)

    Cruz Hernandez, N.; Zicovich-Wilson, Claudio Marcelo; Fdez Sanz, Javier

    2006-01-01

    The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two interacting chemical entities, represented in turn by periodic models, into contributions which account for electrostatic effects, mutual polarization and charge transfer. The implementation permits one to carry out the analysis both at the Hartree-Fock and density functional theory levels, where in the latter the most popular exchange-correlation functionals can be used. As an illustrating example, the analysis of the interaction between CO and the MgO (001) surface has been considered. As expected by the almost fully ionic character of the support, our periodic CSOV results, in general agree with those previously obtained using the embedded cluster approach, showing the reliability of the present implementation

  8. 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.

  9. 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.

  10. Analysis in vitro of direct bonding system with cyanoacrylate ester and orthodontic wires.

    Science.gov (United States)

    Manfrin, Thais Mara; Poi, Wilson Roberto; de Mendonça, Marcos Rogério; Cardoso, Leandro Carvalho; Massa Sundefeld, Maria Lúcia Marçal; Sonoda, Celso Koogi; Panzarini, Sônia Regina

    2009-04-01

    The aim of this study was to evaluate the tensile strength of orthodontic wires bonded onto the enamel with cyanoacrylate ester. To obtain the specimens, 120 human premolars (extracted for orthodontic or periodontal reasons) were included in acrylic blocks of rapid polymerization with three teeth each. Four groups were formed with ten specimens each. In the specimens, a dental splint model was made with cyanoacrylate ester and round stainless steel wire. In groups I, II and III, cyanoacrylate ester was used with round steel wires, with variation in diameter: 0.014 inches; 0.016 inches and 0.018 inches, respectively. In group IV, round steel wire 0.018 inches was used with photo polymerizing resin composite with previous acid etching. The adhesive force of the materials was measured in two points under the action of the tensiometer (ETM-USA). The number of loose wires was counted along with those that remained fixed according to the different levels of force applied because of the direction of the tensile force (vertical or horizontal) and the diameter of the wire used. The data obtained were first submitted to a descriptive analysis and then submitted to a statistical analysis (Friedman's Test and Dunn's Test of Multiple Comparison - Epi-info 3.2). Within the limitations of the experimental conditions presented, the cyanoacrylate ester or 'Super Bonder' maintained bonded to enamel and steel wires (0.016 and 0.018 inches) during the tensile strength tests under different levels of applied forces.

  11. 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.

  12. 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.

  13. Use of an engineering data management system in the analysis of space shuttle orbiter tiles

    Science.gov (United States)

    Giles, G. L.; Vallas, M.

    1981-01-01

    The use of an engineering data management system to facilitate the extensive stress analyses of the space shuttle orbiter thermal protection system is demonstrated. The methods used to gather, organize, and store the data; to query data interactively; to generate graphic displays of the data; and to access, transform, and prepare the data for input to a stress analysis program are described. Information related to many separate tiles can be accessed individually from the data base which has a natural organization from an engineering viewpoint. The flexible user features of the system facilitate changes in data content and organization which occur during the development and refinement of the tile analysis procedure. Additionally, the query language supports retrieval of data to satisfy a variety of user-specified conditions.

  14. 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.

  15. Computer-Assisted Volumetric Analysis and Quantitatively Anophthalmic Orbit Reconstruction With Dorsalis Pedis Flap and Bone Graft.

    Science.gov (United States)

    Cheng, Li-Ying; Bian, Wei-Wei; Sun, Xiao-Ming; Yu, Zhe-Yuan; Zhang, Ying; Zhang, Lu; Zhang, Yu-Guang; Jin, Rong

    2018-03-01

    Current approaches to orbit reconstruction are based on the assumption of facial symmetry and surgeons' experiences, and the reconstructed orbits are not precise. Through computer-assisted volumetric quantitative analysis, the volume of the bony orbit, and the volume of the soft tissues in both the anophthalmic orbit and the contralateral orbit are calculated in 39 anophthalmic patients. The rib graft is used for orbit reconstruction; the dosalis pedis flap and lipo-injection were used for soft tissue reconstruction and skin socket reconstruction. The size and the shape of the rib graft and soft tissues were designed according to the volumetric analysis. The size and the shape of the skin socket were designed according to measurement during surgery. Asymmetry eye sockets with adequate size were created in the 37 patients. Two patients presented with a poor asymmetry with the contralateral orbit, and got gradual extrusion of the eye prosthesis 4 months after operation, which was because of necrosis of the flaps. The flaps were remedied by frontal island flap and skin grafting. Further surgeries, such as lipoinjection, lid surgery, and canthoplasty, were applied to improve the surgical results. The eye prostheses fitted well in all of the reconstructed sockets using this technique. Our studies suggest that the computer-assisted volumetric analysis technique combined with quantitative bone graft and dorsalis pedis flap transfer, ± lipoinjection proved to be an accurate method and a quality assurance for optimization of bony orbit, soft tissue and skin socket reconstruction, and promised a successful postoperative outcome for patients' functional and esthetic appearance.

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. Vibrational spectroscopy and analysis of pseudo-tetrahedral complexes with metal imido bonds.

    Science.gov (United States)

    Mehn, Mark P; Brown, Steven D; Jenkins, David M; Peters, Jonas C; Que, Lawrence

    2006-09-04

    electronic structure model in which the added electron resides in a relatively nonbonding orbital. Replacement of the tBu group with a phenyl ring leads to a significantly more complicated resonance Raman spectrum, presumably due to coupling with the vibrations of the phenyl ring. Polarization studies demonstrate that the observed modes have A(1) symmetry. In this case, a clearer resonance enhancement of the signals is observed, supporting a charge transfer designation for the electronic transitions. A series of isotope-labeling experiments has been carried out, and the modes with the greatest metal-nitrogen stretching character have been assigned to peaks at approximately 960 and approximately 1300 cm(-1) in both the iron and cobalt [PhBP3]MNPh complexes. These results are consistent with a multiple M-N bond for these metal imides.

  1. 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.

  2. 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.

  3. 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.

  4. Analysis of orbit determination for space based optical space surveillance system

    Science.gov (United States)

    Sciré, Gioacchino; Santoni, Fabio; Piergentili, Fabrizio

    2015-08-01

    The detection capability and orbit determination performance of a space based optical observation system exploiting the visible band is analyzed. The sensor characteristics, in terms of sensitivity and resolution are those typical of present state of the art star trackers. A mathematical model of the system has been built and the system performance assessed by numerical simulation. The selection of the observer satellite's has been done in order to maximize the number of observed objects in LEO, based on a statistical analysis of the space debris population in this region. The space objects' observability condition is analyzed and two batch estimator based on the Levenberg-Marquardt and on the Powell dog-leg algorithms have been implemented and their performance compared. Both the algorithms are sensitive to the initial guess. Its influence on the algorithms' convergence is assessed, showing that the Powell dog-leg, which is a trust region method, performs better.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. Analysis of the structural continuity in twinned crystals in terms of pseudo-eigensymmetry of crystallographic orbits

    Directory of Open Access Journals (Sweden)

    Mohamed Amine Marzouki

    2014-01-01

    Full Text Available The reticular theory of twinning gives the necessary conditions on the lattice level for the formation of twins. The latter are based on the continuation, more or less approximate, of a substructure through the composition surface. The analysis of this structural continuity can be performed in terms of the eigensymmetry of the crystallographic orbits corresponding to occupied Wyckoff positions in the structure. If {\\cal G} is the space group of the individual and {\\cal H} a space group which fixes the twin lattice obtained as an intersection of the space groups of the individuals in their respective orientations, then a structural continuity is obtained if (1 the eigensymmetry of an orbit under {\\cal G} contains the twin operation; (2 the eigensymmetry of a union of orbits under {\\cal G} contains the twin operation; (3 the eigensymmetry of a split orbit under {\\cal H} contains the twin operation; or (4 the eigensymmetry of a union of split orbits under {\\cal H} contains the twin operation. The case of the twins in melilite is analysed: the (approximate restoration of some of the orbits explains the formation of these twins.

  10. Uncovering the Origin of Divergence in the CsM(CrO4)2(M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis.

    Science.gov (United States)

    Galley, Shane S; Arico, Alexandra A; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M; Proust, Vanessa; Storbeck, Julia S; Dobrosavljevic, Vladimir; Neu, Jennifer N; Siegrist, Theo; Baumbach, Ryan E; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola

    2018-02-07

    A series of f-block chromates, CsM(CrO 4 ) 2 (M = La, Pr, Nd, Sm, Eu; Am), were prepared revealing notable differences between the Am III derivatives and their lanthanide analogs. While all compounds form similar layered structures, the americium compound exhibits polymorphism and adopts both a structure isomorphous with the early lanthanides as well as one that possesses lower symmetry. Both polymorphs are dark red and possess band gaps that are smaller than the Ln III compounds. In order to probe the origin of these differences, the electronic structure of α-CsSm(CrO 4 ) 2 , α-CsEu(CrO 4 ) 2 , and α-CsAm(CrO 4 ) 2 were studied using both a molecular cluster approach featuring hybrid density functional theory and QTAIM analysis and by the periodic LDA+GA and LDA+DMFT methods. Notably, the covalent contributions to bonding by the f orbitals were found to be more than twice as large in the Am III chromate than in the Sm III and Eu III compounds, and even larger in magnitude than the Am-5f spin-orbit splitting in this system. Our analysis indicates also that the Am-O covalency in α-CsAm(CrO 4 ) 2 is driven by the degeneracy of the 5f and 2p orbitals, and not by orbital overlap.

  11. Chemical bond in borides. Theoretical and experimental analysis; Chemische Bindung in Boriden. Theoretische und experimentelle Untersuchung

    Energy Technology Data Exchange (ETDEWEB)

    Sagawe, Vanessa

    2013-04-18

    The aim of this work was the analysis of the bonding situation in different borides by examining the electron density in these structures. The main focus of the analysis was on the QTAIM analysis and the evaluation of the Electron Localizability Indicator (ELI-D). For the calculation of the electron density different methods (extended Hueckel, LMTO, (L)APW) were used to prove which method leads to most precise results. The (L)APW-method was found to be the most exact one and the one with the longest computational times. The examined compounds were boron-rich Borides containing icosahedra, Transition Metal Borides and Na{sub 3}B{sub 20}. Most of the structures of the examined boron-rich Borides can be derived directly from the MgB{sub 7} structure type (MgB{sub 7}, MgB{sub 12}C{sub 2}, LiB{sub 13}C{sub 2}, Li{sub 2}B{sub 12}C{sub 2}, LiB{sub 12}PC). The influence of the different cations as well as the interstitial atoms could be analyzed by comparing these compounds. Structures which can be derived from the alpha-rhombohedral Boron were also analyzed (B{sub 12}O{sub 2}, B{sub 12}P{sub 2}, B{sub 12}As{sub 2}). Assuming Bader-Charges the icosahedron is always positively charged if the electronegativity of the interstitial atoms is higher than the electronegativity of the Boron atoms. If their electronegativitiy is lower, the icosahedra are negatively charged. From the ELI-D-basins the bonding situation can be analyzed according to Wade by bisecting the basins of the exohedral bonds. The icosahedra are always negatively charged. However, Wade's rule is never exactly fulfilled as the charge is never exactly -2. To verify the results from theoretical calculations and vice versa, experimental electron density analyses of MgB{sub 7} and Li{sub 2}B{sub 12}C{sub 2} were performed. However, only the examination of MgB{sub 7} gave reliable results. They promoted the results by the calculations and underlined the correctness of the used methods. Results received by single

  12. 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)

  13. The influence of experimental silane primers on dentin bond strength and morphology: a laboratory and finite element analysis study.

    Science.gov (United States)

    Mustafa, Ammar A; Matinlinna, Jukka P; Saidin, Syafiqah; Kadir, M R Abdul

    2014-12-01

    The inconsistency of dentin bonding affects retention and microleakage. The purpose of this laboratory and finite element analysis study was to investigate the effects on the formation of a hybrid layer of an experimental silane coupling agent containing primer solutions composed of different percentages of hydroxyethyl methacrylate. A total of 125 sound human premolars were restored in vitro. Simple class I cavities were formed on each tooth, followed by the application of different compositions of experimental silane primers (0%, 5%, 25%, and 50% of hydroxyethyl methacrylate), bonding agents, and dental composite resins. Bond strength tests and scanning electron microscopy analyses were performed. The laboratory experimental results were validated with finite element analysis to determine the pattern of stress distribution. Simulations were conducted by placing the restorative composite resin in a premolar tooth by imitating simple class I cavities. The laboratory and finite element analysis data were significantly different from each other, as determined by 1-way ANOVA. A post hoc analysis was conducted on the bond strength data to further clarify the effects of silane primers. The strongest bond of hybrid layer (16.96 MPa) was found in the primer with 25% hydroxyethyl methacrylate, suggesting a barely visible hybrid layer barrier. The control specimens without the application of the primer and the primer specimens with no hydroxyethyl methacrylate exhibited the lowest strength values (8.30 MPa and 11.78 MPa) with intermittent and low visibility of the hybrid layer. These results were supported by finite element analysis that suggested an evenly distributed stress on the model with 25% hydroxyethyl methacrylate. Different compositions of experimental silane primers affected the formation of the hybrid layer and its resulting bond strength. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  14. 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.

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

    Directory of Open Access Journals (Sweden)

    Zhao, Guanghui

    2016-06-01

    Full Text Available 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.Planchas de acero Q235 de espesor grueso se unieron mediante laminación y el proceso fue simulado numéricamente utilizando el programa de cálculo MARC. Los resultados obtenidos en ensayos mediante ultrasonidos revelaron la presencia de grietas y defectos en la laminación en una plancha de acero revestido de 80 mm, especialmente en el comienzo y final de la plancha. La microestructura consistía en ferrita+perlita y desunión en la interfase de unión. Mediante análisis por microscopía electrónica de barrido se observó que la interfase contenía grietas con inclusiones. Un análisis de la fractura reveló la presencia de inclusiones no uniformes en la interfase. Además, los datos de simulación utilizando el programa MARC demostraron que había poca tensión equivalente en el centro de la plancha

  16. Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

    Science.gov (United States)

    Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

    2017-02-14

    We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

  17. 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).

  18. Preliminary error budget analysis of the coronagraphic instrument metis for the solar orbiter ESA mission

    Science.gov (United States)

    Da Deppo, Vania; Poletto, Luca; Crescenzio, Giuseppe; Fineschi, Silvano; Antonucci, Ester; Naletto, Giampiero

    2017-11-01

    METIS, the Multi Element Telescope for Imaging and Spectroscopy, is the solar coronagraph foreseen for the ESA Solar Orbiter mission. METIS is conceived to image the solar corona from a near-Sun orbit in three different spectral bands: in the HeII EUV narrow band at 30.4 nm, in the HI UV narrow band at 121.6 nm, and in the polarized visible light band (590 - 650 nm). It also incorporates the capability of multi-slit spectroscopy of the corona in the UV/EUV range at different heliocentric heights. METIS is an externally occulted coronagraph which adopts an "inverted occulted" configuration. The Inverted external occulter (IEO) is a small circular aperture at the METIS entrance; the Sun-disk light is rejected by a spherical mirror M0 through the same aperture, while the coronal light is collected by two annular mirrors M1-M2 realizing a Gregorian telescope. To allocate the spectroscopic part, one portion of the M2 is covered by a grating (i.e. approximately 1/8 of the solar corona will not be imaged). This paper presents the error budget analysis for this new concept coronagraph configuration, which incorporates 3 different sub-channels: UV and EUV imaging sub-channel, in which the UV and EUV light paths have in common the detector and all of the optical elements but a filter, the polarimetric visible light sub-channel which, after the telescope optics, has a dedicated relay optics and a polarizing unit, and the spectroscopic sub-channel, which shares the filters and the detector with the UV-EUV imaging one, but includes a grating instead of the secondary mirror. The tolerance analysis of such an instrument is quite complex: in fact not only the optical performance for the 3 sub-channels has to be maintained simultaneously, but also the positions of M0 and of the occulters (IEO, internal occulter and Lyot stop), which guarantee the optimal disk light suppression, have to be taken into account as tolerancing parameters. In the aim of assuring the scientific

  19. Template-Based Orbital Wall Fracture Treatment Using Statistical Shape Analysis.

    Science.gov (United States)

    Doerfler, Hans-Martin; Huempfner-Hierl, Heike; Kruber, Daniel; Schulze, Peter; Hierl, Thomas

    2017-07-01

    Aim of this study was to investigate whether a mold generated from a statistical shape model of the orbit could be generated to provide a cost-efficient means for the treatment of orbital fractures. A statistical shape model was created from 131 computed tomographic (CT) scans of unaffected adult middle European human orbits. To generate the model, CT scans were segmented in Brainlab software, preregistered using anatomic landmarks, trimmed to an identical size, and definitely registered. Then, the model was created using the global master algorithm. Based on this model, a mold consisting of a male part and a female part was constructed and printed using a rapid prototyping technique. A statistical shape model of the human orbit was generated from 125 CT scans. Six scans (4.5%) presented major anatomic deviations and were discarded. A solid mold based on this model was printed. Using this mold, flat titanium mesh could be successfully deformed to serve as an orbital implant. A mold based on the statistical orbital shape could serve as a cost-effective means for the treatment of orbital fractures. It allows the anatomic preformation of titanium or resorbable implant material for orbital reconstruction. Because these materials could be cut from larger sheets, the use of a mold would be a cost-effective treatment alternative. Copyright © 2017 American Association of Oral and Maxillofacial Surgeons. Published by Elsevier Inc. All rights reserved.

  20. Development of Precise Lunar Orbit Propagator and Lunar Polar Orbiter’s Lifetime Analysis

    Directory of Open Access Journals (Sweden)

    Young-Joo Song

    2010-06-01

    Full Text Available To prepare for a Korean lunar orbiter mission, a precise lunar orbit propagator; Yonsei precise lunar orbit propagator (YSPLOP is developed. In the propagator, accelerations due to the Moon’s non-spherical gravity, the point masses of the Earth, Moon, Sun, Mars, Jupiter and also, solar radiation pressures can be included. The developed propagator’s performance is validated and propagation errors between YSPOLP and STK/Astrogator are found to have about maximum 4-m, in along-track direction during 30 days (Earth’s time of propagation. Also, it is found that the lifetime of a lunar polar orbiter is strongly affected by the different degrees and orders of the lunar gravity model, by a third body’s gravitational attractions (especially the Earth, and by the different orbital inclinations. The reliable lifetime of circular lunar polar orbiter at about 100 km altitude is estimated to have about 160 days (Earth’s time. However, to estimate the reasonable lifetime of circular lunar polar orbiter at about 100 km altitude, it is strongly recommended to consider at least 50 × 50 degrees and orders of the lunar gravity field. The results provided in this paper are expected to make further progress in the design fields of Korea’s lunar orbiter missions.

  1. Analysis of stability boundaries of satellite's equilibrium attitude in a circular orbit

    Science.gov (United States)

    Novikov, M. A.

    2016-03-01

    An asymmetric satellite equipped with control momentum gyroscopes (CMGs) with the center of mass of the system moving uniformly in a circular orbit was considered. The stability of a relative equilibrium attitude of the satellite was analyzed using Lyapunov's direct method. The Lyapunov function V is a positive definite integral of the total energy of the perturbed motion of the system. The asymptotic stability analysis of the stationary motion of the conservative system was based on the Barbashin-Krasovskii theorem on the nonexistence of integer trajectories of the set dot V, which was obtained using the differential equations of motion of the satellite with CMGs. By analyzing the sign definiteness of the quadratic part of V, it was found earlier by V.V. Sazonov that the stability region is described by four strict inequalities. The asymptotic stability at the stability boundary was analyzed by sequentially turning these inequalities into equalities with terms of orders higher than the second taken into account in V. The sign definiteness analysis of the inhomogeneous function V at the stability boundary involved a huge amount of computations related to the multiplication, expansion, substitution, and factorization of symbolic expressions. The computations were performed by applying a computer algebra system on a personal computer.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. Water Phase Change Heat Exchanger System Level Analysis for Low Lunar Orbit

    Science.gov (United States)

    Navarro, Moses; Ungar, Eugene; Sheth, Rubik; Hansen, Scott

    2016-01-01

    In low Lunar orbit (LLO) the thermal environment is cyclic - extremely cold in the eclipse and as warm as room temperature near the subsolar point. Phase change material heat exchangers (PCHXs) are the best option for long term missions in these environments. The Orion spacecraft will use a n-pentadecane wax PCHX for its envisioned mission to LLO. Using water as a PCM material is attractive because its higher heat of fusion and greater density result in a lighter, more compact PCHX. To assess the use of a water PCHX for a human spacecraft in a circular LLO, a system level analysis was performed for the Orion spacecraft. Three cases were evaluated: 1) A one-to-one replacement of the wax PCHX on the internal thermal control loop with a water PCHX (including the appropriate control modifications), 2) reducing the radiator return setpoint temperature below Orion's value to enhance PCHX freezing, and 3) placing the water PCM on the external loop. The model showed that the water PCHX could not be used as a drop-in replacement for the wax PCHX. It did not freeze fully during the eclipse owing to its low freezing point. To obtain equivalent performance, 40% more radiator area than the Orion baseline was required. The study shows that, although water PCHXs are attractive at a component level, system level effects mean that they are not the best choice for LLO.

  12. Parametric analysis of performance and design characteristics for advanced earth-to-orbit shuttles

    Science.gov (United States)

    Willis, E. A., Jr.; Strack, W. C.; Padrutt, J. A.

    1972-01-01

    Performance, trajectory, and design characteristics are presented for (1) a single-stage shuttle with a single advanced rocket engine, (2) a single-stage shuttle with an initial parallel chemical engine and advanced engine burn followed by an advanced engine sustainer burn, (3) a single-stage shuttle with an initial chemical engine burn followed by an advanced engine burn, and (4) a two-stage shuttle with a chemical propulsion booster stage and an advanced propulsion upper stage. The ascent trajectory profile includes a brief initial vertical rise; zero-lift flight through the sensible atmosphere; variational steering into an 83-kilometer by 185-kilometer intermediate orbit; and a fixed, 460-meter per second allowance for subsequent maneuvers. Results are given in terms of burnout mass fractions (including structure and payload), trajectory profiles, propellant loadings, and burn times. These results are generated with a trajectory analysis that includes a parametric variation of the specific impulse from 800 to 3000 seconds and the specific engine weight from 0 to 1.0.

  13. In vitro analysis of bond strength of self-etching adhesives applied on superficial and deep dentin.

    Science.gov (United States)

    Garcia, Eugenio J; Gomes, Osnara M M; Gomes, João C

    2009-01-01

    The purpose of this study was to evaluate the bond strength of three adhesive systems to superficial and deep dentine using the microtensile bond strength test (microTBS). The occlusal enamel of thirty human third molars was removed to expose a flat surface of superficial or deep dentin. For each type of surface, the test specimens were randomly divided into three groups which underwent the application of a conventional two-step adhesive system [Single Bond (SB)] as the control group (n=10), a two-bottle self-etching system [One Coat SE Bond (OCSE)] (n=10) and a one bottle one-step system [Clearfil S3 Bond (CFS3)] (n=10). Adhesives were applied, a 5-mm high "crown" as built-up with resin composite Z250 (3M) and the specimens with a cross-sectional area of 0.7 +/- 0.1 mm2 were tested in tension (0.5 mm/min). Four fractured sticks from each tooth were randomly selected and the dentin side was gently abraded with a 1200-grit SiC paper etched with 35% phosphoric acid for 15 s and air dried. SEM micrographs at 70X and 2400X magnification were taken using scanning electron microscopy (SEM) to calculate the area of tubular dentin (ATD) and tubular density (TD) with Image Pro Plus 5. Two-way ANOVA (dentin depth-adhesive) showed higher bond strength values for SB. However the values did not depend on dentin depth. Linear regression showed a significant relationship between bond strength and area of intertubular dentin for SB (p = 0.004), and a significant inverse relationship between tubular density and bond strength for CFS3 (p = 0.009). OCSE exhibited a tendency that was similar to SB and opposite to CFS3, but was not statistically significant. The conventional two-step adhesive had higher bond strength values. The use of digital image analysis facilitates the manipulation of data and contributes to the interpretation of the behavior of new adhesive systems.

  14. Functionalization of N2 to NH3 via direct N ≡ N bond cleavage ...

    Indian Academy of Sciences (India)

    rection (for Heptane, Toluene and THF) was performed using the polarized continuum model (PCM),54–56 nat- ural population analysis (NPA) was performed using same level of theory and basis set. A natural bond orbital analysis (NBO) was carried out to understand more about the electronic structure of the model sys-.

  15. Perturbative approaches for the analysis of the spin-orbit problem

    CERN Document Server

    Celletti, A

    2006-01-01

    We review some results concerning perturbation techniques applied to the spin--orbit problem. In particular, we start byconstructing periodic orbits by means of a combination of theimplicit function theorem and of perturbation theory. Next, we focus onrotational and librational invariant tori, whose existence is provedby KAM theory. Applications to the Moon and Mercury are presented.This paper is the text of an invited lecture at the meeting "The rotation of celestial bodies" Festschrift Jacques Henrard.

  16. Test and Performance Analysis Methods of Low Earth Orbit GPS Receiver

    OpenAIRE

    Dae-Won Chung; Sang-Jeong Lee

    2006-01-01

    The use of GPS receiver at outer space becomes common in low earth orbit. Recently most of satellites use GPS receiver as navigation solution for finding satellite position. However, the accuracy of navigation solution acquiring directly from GPS receiver is not enough in satellite application such as map generation. Post-processing concepts such as Precise Orbit Determination (POD) are recently applied to satellite data processing to improve satellite position accuracy. The POD uses raw meas...

  17. Precise orbit analysis and global verification results from ERS-1 altimetry

    Science.gov (United States)

    Shum, C. K.; Tapley, B. D.; Kozel, B. J.; Visser, P.; Ries, J. C.; Seago, J.

    1994-01-01

    A technique which employs dual satellite crossover measurements from ERS-1 and Topology Ocean Experiment (TOPEX)/Poseidon together with laser tracking data and single satellite crossover measurements for ERS-1 precision orbit determination is described. The accuracy assessment of the resulting ERS-1 orbit is provided. Results of global verification of the ERS-1 Ocean Products (OPR02) and the Interim Geophysical Data Records (IGDR) data products in terms of altimeter bias, time lag bias and sea state bias are presented.

  18. Applicability of orbital data obtained from ISON measurements for prediction and analysis of close encounters on GEO

    Science.gov (United States)

    Agapov, Vladimir; Stepanyants, Victor; Khutorovsky, Zakhary; Molotov, Igor

    Large amount of data is collected within the framework of the ISON project in the KIAM database. The most part of the data is related to objects in GEO region, both operational and not functional. As of the end of 2009 there were 1467 GEO objects for which orbits were maintained on a routine basis. This number includes 892 spacecraft (including 391 under control), 250 upper stages and apogee kick motors (AKMs), 325 fragments and objects of undetermined type. Several new objects are discovering each month. It must be emphasized, that major part of already known non-operational objects in GEO (almost 66 The paper will present various quantity and quality characteristics of obtained measurements and constructed orbits from the point of view of their applicability for prediction and analysis of close encounters on GEO. It is well known that operators of the GEO spacecraft require high level of orbital data quality for making a decision on the need of an evasion manoeuvre in order to avoid unnecessary consumption of fuel. Usually it means that approaching object's orbit accuracy should be at the level of 2-3 km position error for in-track, better than 1-2 km for radial and 0.5-1 km for cross-track direction. The accuracy of measurements which ISON produce is enough to obtain such level of errors at orbit determination and propagation for the majority of GEO objects except the most complex cases of objects with not predictable area-to-mass variations or performing near-continuous, long duration or very frequent manoeuvres. But due to restricted observation time which optical sensors have to observe each individual GEO object it is not easy to keep this level of accuracy for all of objects all the time. So, it is important to understand whether it is feasible to collect some amount of measurements enough for construction of the initial pretty accurate orbit and then to maintain obtained orbit with less amount of measurements taking into account possible uncertainties

  19. Images of orbitals in twentieth-century General Chemistry textbooks: a semiotic analysis

    Directory of Open Access Journals (Sweden)

    Evandro Fortes Rozentalski

    2015-03-01

    Full Text Available This paper aims at investigating how the images of orbitals were presented in undergraduate General Chemistry textbooks throughout the twentieth century. Special attention was given to ontological and epistemological aspects related to such images. Images of orbitals from twenty-six textbooks used in Brazilian universities were analyzed according to Peircean semiotics, in order to assess: the nature of the orbital; what is the relation between representation and the represented object; what aspects of the object are highlighted by means of the representation; what are the limits and potentialities of the representation. It is observed that the images of orbitals in the textbooks are generally described as representations of maximum probability density and identified as limit surfaces. Such images present orbitals as possessing well defined sizes, shapes and directional nature. There is not sufficient information in most textbooks on the meaning of such images, especially regarding: the object of which representation takes place; how the images were produced; what aspects of the object the representation highlight; and what are the similarities and differences between the several images related to an orbital. Teaching difficulties arising from the features discussed here may be overcome by means of explicit discussion on the production, use and meaning of the representations, supported by Peircean semiotics.

  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. Peculiarites of Multiple Cr-Cr Bonding. Insights from the Analysis of Domain Averaged Fermi Holes

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Feixas, F.

    2009-01-01

    Roč. 113, č. 29 (2009), s. 8394-8400 ISSN 1089-5639 R&D Projects: GA ČR GA203/09/0118 Grant - others:MICINN(ES) AP2005-2997 Institutional research plan: CEZ:AV0Z40720504 Keywords : metal metal bonding * multiplicity of Cr-Cr bond * domain averaged Fermi holes Subject RIV: CC - Organic Chemistry Impact factor: 2.899, year: 2009

  2. Electron Reorganization in Chemical Reactions. Structural Changes from the Analysis of Bond Order Profiles

    Czech Academy of Sciences Publication Activity Database

    Ponec, Robert; Juzakov, G.; Cooper, D. L.

    2003-01-01

    Roč. 107, č. 12 (2003), s. 2100-2105 ISSN 0022-3654 R&D Projects: GA AV ČR IAA4072006; GA MŠk OC D9.20 Institutional research plan: CEZ:AV0Z4072921 Keywords : bond orders * bond order profiles * electron reorganization Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.679, year: 2003

  3. Theoretical analysis (NBO, NPA, Mulliken Population Method) and molecular orbital studies (hardness, chemical potential, electrophilicity and Fukui function analysis) of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol

    Science.gov (United States)

    Demircioğlu, Zeynep; Kaştaş, Çiğdem Albayrak; Büyükgüngör, Orhan

    2015-07-01

    The molecular structure and spectroscopic properties of (E)-2-((4-hydroxy-2-methylphenylimino)methyl)-3-methoxyphenol, were characterized by X-ray diffraction, FT-IR and UV-Vis spectroscopy. All of theoretical calculations and optimized geometric parameters have been calculated by using density functional theory (DFT) with hybrid method B3LYP by 6-31G(d,p) basis set. The title compound of C15H15N1O3 have been analyzed according to electronic and energetics behaviors for enol-imine and keto-amine tautomers. Both these tautomers engender six-membered ring due to intramolecular hydrogen bonded interactions. Two types of intramolecular hydrogen bonds (a) strong O-H⋯N interactions in enol-imine form and (b) N-H⋯O interactions in keto-amine form are compared particularly. The theoretical vibrational frequencies have been found in good agreement with the corresponding experimental data. A study on the electronic and optical properties, absorption wavelengths, excitation energy, dipole moment, molecular electrostatic potential (MEP) and frontier molecular orbital energies are performed using DFT method. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the polarizable continuum model (PCM). The effect of solvents on the tautomeric stability has been investigated. Mulliken Population Method and natural population analysis (NPA) have been studied. NBO analysis is carried out to picture the charge transfer between the localized bonds and lone pairs. The local reactivity of the molecule has been studied using the Fukui function. NLO properties related to polarizability and hyperpolarizability are also discussed.

  4. DFT study of β-D-glucose adsorption on single-walled carbon nanotubes decorated with platinum. A bonding analysis

    Science.gov (United States)

    González Fá, Alejandro J.; Orazi, Valeria; González, Estela A.; Juan, Alfredo; López-Corral, Ignacio

    2017-11-01

    Adsorption of β-D-glucose onto Pt decorated carbon nanotubes (CNTs) was studied using density functional theory (DFT) methods including van der Waals (vdW) forces. Several adsorption geometries were analyzed evaluating the aptitude of different atoms fromβ-D-glucose molecule to be bonded with a Pt atom previously supported. The influence of vdW interactions in structure stabilization was also studied using overlap population (OP) and bonding order (BO) analysis. The results show strong short-range bonds between the O atoms from β-D-glucose and Pt decoration. The long-range interactions, mainly from O and H atoms from the adsorbate, demonstrate a significant contribution for stabilization of some geometric configurations. In effect, adsorption geometries where glucose interacts though the O atom of the ring or sbnd OH groups are favored by vdW forces, becoming the most stable systems. On the other hand, the geometry with the strongest Osbnd Pt bond but a very small contribution from vdW interactions results less stable. DOS analysis shows the stabilization of β-D-glucose after adsorption and a strong chemical interaction with Pt/CNT.

  5. 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.

  6. Plastic Bonded Explosive (PBX) Particle Size Distribution (PSD) Measurements Using an Image Analysis System

    Energy Technology Data Exchange (ETDEWEB)

    Sullivan, Gregg K. [Univ. of Wyoming, Laramie, WY (United States)

    2003-06-01

    The slurry process for producing plastic bonded explosives (PBX) has been used for many years. However, until recently the mechanisms involved have not been studied quantitatively to determine the effects of the various control variables. Recently, the effects of operating variables on the final product have been studied; however, no attempt was made to measure particle growth during the slurry process. This study applies an image analysis tool to measure particle size distributions (PSDs) during the slurry process to produce PBX 9501, a specific formulation used in nuclear weapons. The observed PBX 9501 slurry behavior leads away from the typical population balance description of agglomeration, that is, a discrete particle-particle coalescence mechanism. The behavior observed in these experiments indicates that the initial state of the system contains a number of smaller particles clustered together. The cluster then coalesces into a large particle as solvent is removed and the slurry continuously mixed. Other small fragments are picked up and a relatively small amount of growth is observed. A mass transfer model adequately describes solvent removal, and an empirical model is developed to describe the growth behavior in terms of measured process variables. The image system is applied to dried molding powders. The PSD measurement results of the PBX 9501 library lots, historic samples set aside as PBX 9501 lots were accepted from the manufacturer, are also discussed and analyzed. A correlation analysis was conducted to find relationships between the measured PSD and other properties such as bulk density and pressed densities. While no significant correlation was found between the measured PSD and averaged bulk densities for the library lots, significant correlations are found between the measured PSD and pressed density. The final part of the study was to scale-up the PSD measurement capability. Since the large-scale processes are not yet operational, this work

  7. Conformational analysis, spectroscopic study (FT-IR, FT-Raman, UV, 1H and 13C NMR), molecular orbital energy and NLO properties of 5-iodosalicylic acid.

    Science.gov (United States)

    Karaca, Caglar; Atac, Ahmet; Karabacak, Mehmet

    2015-02-05

    In this study, 5-iodosalicylic acid (5-ISA, C7H5IO3) is structurally characterized by FT-IR, FT-Raman, NMR and UV spectroscopies. There are eight conformers, Cn, n=1-8 for this molecule therefore the molecular geometry for these eight conformers in the ground state are calculated by using the ab-initio density functional theory (DFT) B3LYP method approach with the aug-cc-pVDZ-PP basis set for iodine and the aug-cc-pVDZ basis set for the other elements. The computational results identified that the most stable conformer of 5-ISA is the C1 form. The vibrational spectra are calculated DFT method invoking the same basis sets and fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method with PQS program. Total density of state (TDOS) and partial density of state (PDOS) and also overlap population density of state (COOP or OPDOS) diagrams analysis for C1 conformer were calculated using the same method. The energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT) results complement with the experimental findings. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) are calculated and presented. The NMR chemical shifts ((1)H and (13)C) spectra are recorded and calculated using the gauge independent atomic orbital (GIAO) method. Mulliken atomic charges of the title molecule are also calculated, interpreted and compared with salicylic acid. The optimized bond lengths, bond angles and calculated NMR and UV, vibrational wavenumbers showed the best agreement with the experimental results. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. 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

  9. Independent Orbiter Assessment (IOA): Analysis of the electrical power distribution and control/electrical power generation subsystem

    Science.gov (United States)

    Patton, Jeff A.

    1986-01-01

    The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. This report documents the independent analysis results corresponding to the Orbiter Electrical Power Distribution and Control (EPD and C)/Electrical Power Generation (EPG) hardware. The EPD and C/EPG hardware is required for performing critical functions of cryogenic reactant storage, electrical power generation and product water distribution in the Orbiter. Specifically, the EPD and C/EPG hardware consists of the following components: Power Section Assembly (PSA); Reactant Control Subsystem (RCS); Thermal Control Subsystem (TCS); Water Removal Subsystem (WRS); and Power Reactant Storage and Distribution System (PRSDS). The IOA analysis process utilized available EPD and C/EPG hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based upon the severity of the effect for each failure mode.

  10. Retrospective analysis of orbital floor fractures--complications, outcome, and review of literature.

    Science.gov (United States)

    Gosau, Martin; Schöneich, Moritz; Draenert, Florian G; Ettl, Tobias; Driemel, Oliver; Reichert, Torsten E

    2011-06-01

    This retrospective study aimed at investigating indications, surgical approaches, and the materials used for orbital floor reconstructions, as well as the clinical follow-up, particularly with regard to postoperative complications. This study comprised 189 patients who underwent surgery for fractures of the orbital floor between 2003 and 2007. Diagnosis and treatment were based on both physical examination and computed tomography scan of the orbit. Patients were retrospectively analyzed for data, such as mechanism of injury, classification of fracture, and complications. The most common cause of injury was physical assault followed by traffic accidents. Surgery was conducted with a mean delay of 2.9 days after the incident. Mid lower eyelid incision was the most common surgical approach to the orbital floor. For orbital floor reconstruction, polydioxanone sheets (70.5%) were mainly used, followed by Ethisorb Dura (23.3%) and titanium mesh (6.2%). There were 19.0% of patients who showed postoperative complications: 5.8% suffered from persisting motility impairment, 3.7% from enophthalmos, 3.2% from consistent diplopia, 2.6% from ectropion, and 0.5% from orbital infection. Intraorbital hematoma (3.2%) represented the most severe complications, one patient suffered lasting impairment of sight and another one, complete blindness of the affected eye. If postoperative impairment of vision becomes evident, immediate surgical intervention is mandatory. Retrobulbar hematoma is more likely to occur in heavily traumatized patients with comminuted fractures and also in patients taking anticoagulative medication. The subciliary approach to the orbit and repeated operations by the same approach are associated with a higher risk of developing ectropion.

  11. Analysis of impulsive maneuvers to keep orbits around the asteroid 2001SN263

    Science.gov (United States)

    Santos, Willer G.; Prado, Antonio F. B. A.; Oliveira, Geraldo M. C.; Santos, Leonardo B. T.

    2018-01-01

    The strongly perturbed environment of a small body, such as an asteroid, can complicate the prediction of orbits used for close proximity operations. Inaccurate predictions may make the spacecraft collide with the asteroid or escape to the deep space. The main forces acting in the dynamics come from the solar radiation pressure and from the body's weak gravity field. This paper investigates the feasibility of using bi-impulsive maneuvers to avoid the aforementioned non-desired phenomena (collisions and escapes) by connecting orbits around the triple system asteroid 2001SN263, which is the target of a proposed Brazilian space mission. In terms of a mathematical formulation, a recently presented rotating dipole model is considered with oblateness in both primaries. In addition, a "two-point boundary value problem" is solved to find a proper transfer trajectory. The results presented here give support to identifying the best strategy to find orbits for close proximity operations, in terms of long orbital lifetimes and low delta-V consumptions. Numerical results have also demonstrated the significant influence of the spacecraft orbital elements (semi-major axis and eccentricity), angular position of the Sun and spacecraft area-to-mass ratio, in the performance of the bi-impulsive maneuver.

  12. Characteristics of patients treated for orbital cellulitis: An analysis of inpatient data.

    Science.gov (United States)

    Marchiano, Emily; Raikundalia, Milap D; Carniol, Eric T; Echanique, Kristen A; Kalyoussef, Evelyne; Baredes, Soly; Eloy, Jean Anderson

    2016-03-01

    Orbital cellulitis represents a spectrum of diseases, some of which may progress to potentially serious complications. The authors used the Nationwide Inpatient Sample (NIS) database to analyze the epidemiologic features of pediatric and adult patients admitted for the treatment of orbital cellulitis and to examine associations with surgical management. The NIS was queried for patients admitted for treatment of orbital cellulitis from 2002 to 2010. Patient demographics, length of stay, hospital charges, and concomitant diagnoses were analyzed. There were 14,149 cases of orbital cellulitis identified with 1,717 (12.1%) having undergone surgical management. Surgical patients were older (29.6 ± 23.4) and more commonly male (62.0%) (P = 0.004 and orbital cellulitis from a national perspective. Patients 10 to 19 years of age were most likely to undergo surgical management. Acute and chronic sinusitis, acute osteomyelitis, exophthalmos, diplopia, and conjunctival edema were concomitant diagnoses associated with significantly increased odds ratio of surgical intervention. 2C. Laryngoscope, 126:554-559, 2016. © 2015 The American Laryngological, Rhinological and Otological Society, Inc.

  13. On protection of Freedom's solar dynamic radiator from the orbital debris environment. I - Preliminary analysis and testing

    Science.gov (United States)

    Rhatigan, Jennifer L.; Christiansen, Eric L.; Fleming, Michael L.

    1992-01-01

    A great deal of experimentation and analysis was performed to quantify penetration thresholds of components which will experience orbital debris impacts. Penetration was found to depend upon mission specific parameters such as orbital altitude, inclination, and orientation of the component; and upon component specific parameters such as material, density and the geometry particular to its shielding. Experimental results are highly dependent upon shield configuration and cannot be extrapolated with confidence to alternate shield configurations. Also, current experimental capabilities are limited to velocities which only approach the lower limit of predicted orbital debris velocities. Therefore, prediction of the penetrating particle size for a particular component having a complex geometry remains highly uncertain. An approach is described which was developed to assess on-orbit survivability of the solar dynamic radiator due to micrometeoroid and space debris impacts. Preliminary analyses are presented to quantify the solar dynamic radiator survivability, and include the type of particle and particle population expected to defeat the radiator bumpering (i.e., penetrate a fluid flow tube). Results of preliminary hypervelocity impact testing performed on radiator panel samples (in the 6 to 7 km/sec velocity range) are also presented.

  14. Thermomechanical analysis of diffusion-bonded tungsten/EUROFER97 with a vanadium interlayer

    International Nuclear Information System (INIS)

    Basuki, Widodo Widjaja; Dahm, Ralf; Aktaa, Jarir

    2014-01-01

    Earlier basic investigations revealed that diffusion bonding between tungsten and RAFM-steel at a relatively low temperature using a thin low-activation vanadium interlayer having a CTE between that of the parent materials can significantly reduce the residual stresses and produce defect-free bond interfaces. The joint has a high strength as well as sufficient ductility and toughness especially at the test temperature of about 550 °C. To apply this knowledge in fusion power plants, particularly in divertors, an acceptable lifetime of such structural joints is required, since they are exposed to high thermomechanical cyclic loading. To simulate the possible operational conditions of a He-cooled divertor, diffusion-bonded specimens are loaded by thermal cycling in a temperature range between 350 °C and 500 °C and a constant tensile stress based on the calculation of the internal pressure of the divertor thimble. The aim of this experimental work is to check the resistance of the diffusion-bonded W/EUROFER97 against ratcheting during thermomechanical loading and analyze the evolution of microstructures of the joint especially along the bond interfaces

  15. Analysis of the diametral compressive bond strength between composite resin and amalgam in different stages of oxidation.

    Science.gov (United States)

    Benitez Catirse, A B E; Oliveira Pagnano, V; Da Silva Mello, A S; Do Nascimento, C; Mardegan Issa, J P

    2007-04-01

    Amalcomp is a technique that combines composite resin to amalgam in restorative procedures to improve esthetics and minimize the negative effects of polymerization on dental tissues. The objective of this in vitro study was to measure the diametral compressive bond strength between Fill Magic composite (Vigodent) versus Permite (DFL) or Velvalloy (SS White) amalgams in different oxidation stages. Twenty-four cylinders of each amalgam brand were fabricated using a Teflon matrix and divided into 3 groups according to the immersion period in artificial saliva for oxidation: A (1 day), B (7 days) and C (30 days). After immersion, the amalgam cylinders were bonded to the composite specimens using the Scotch Bond Multi Use Plus (3M) bonding system. Diametral compression assays were then carried out in an EMIC-MEM 2000 universal testing machine set to 0.5 mm/min. Statistical analysis was performed using ANOVA and Tukey's test. The mean recorded strength (MPa) for each oxidation group was: A=9.71, B=8.21 and C=6.98 (A>B = C; Pcomposite than Velvalloy (9.36; Pamalgam showed the greatest diametral compressive strength values.

  16. Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes.

    Science.gov (United States)

    de Oliveira, Paulo McMiller C; Silva, Juliana A B; Longo, Ricardo L

    2017-02-01

    Hydrogen cyanide (HCN) and its tautomer hydrogen isocyanide (HNC) are relevant for extraterrestrial chemistry and possible relation to the origin of biomolecules. Several processes and reactions involving these molecules depend on their intermolecular interactions that can lead to aggregates and liquids especially due to the hydrogen bonds. It is thus important to comprehend, to describe, and to quantify their hydrogen bonds, mainly their nature and the cooperativity effects. A systematic study of all linear complexes up to pentamers of HCN and HNC is presented. CCSD(T)/CBS energy calculations, with and without basis set superposition error (BSSE) corrections for energies and geometries, provided a suitable set of benchmarks. Approximated methods based on the density functional theory (DFT) such as BP86, PBE, TPSS, B3LYP, CAM-B3LYP with and without dispersion corrections and long-range corrections, were assessed to describe the interaction energies and cooperativity effects. These assessments are relevant to select DFT functionals for liquid simulations. Energy decomposition analysis was performed at the PBE/STO-TZ2P level and provided insights into the nature of the hydrogen bonds, which are dominated by the electrostatic component. In addition, several linear relationships between the various energy components and the interaction energy were obtained. The cooperativity energy was also found to be practically linear with respect to the interaction energy, which may be relevant for designing and/or correcting empirical force fields. Graphical Abstract Hydrogen bonds in HCN/HNC oligomeric complexesᅟ.

  17. System technology analysis of aeroassisted orbital transfer vehicles - Moderate lift/drag

    Science.gov (United States)

    Florence, D. E.; Fischer, G.

    1983-08-01

    The utilization of procedures involving aerodynamic braking and/or aerodynamic maneuvering on return from higher altitude orbits to low-earth orbit makes it possible to realize significant performance benefits. The present study is concerned with a number of mission scenarios for Aeroassisted Orbital Transfer Vehicles (AOTV) and the impact of potential technology advances in the performance enhancement of the class of AOTV's having a hypersonic lift to drag ratio (L/D) of 0.75 to 1.5. It is found that the synergistic combination of a hypersonic L/D of 1.2, an advanced cryopropelled engine, and an LH2 drop tank (1-1/2 stage) leads to a single 65,000 pound shuttle, two-man geosynchronous mission with 2100 pounds of useful paylod. Additional payload enhancement is possible with AOTV dry weight reductions due to technology advances in the areas of vehicle structures and thermal protection systems and other subsystems.

  18. 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.

  19. Analysis of orbital bone fractures: a 12-year study of 391 patients.

    Science.gov (United States)

    Hwang, Kun; You, Sun Hye; Sohn, In Ah

    2009-07-01

    This retrospective study evaluates 391 patients with orbital bone fractures from a variety of accidents that were treated at the department of Plastic and Reconstructive Surgery, Inha University Hospital, Incheon, South Korea, between February 1996 and April 2008. The medical records of these patients were reviewed and analyzed to determine the clinical characteristics and treatment of the orbital bone fractures.The following results were obtained. The mean age of the patients was 31.1 years, and the age range was 4 to 78 years. The most common age group was the third decade of life (32.5%). There was a significant male predominance in all age groups, with a ratio of 4.43:1. The most common etiology was violent (assault) or nonviolent traumatic injury (57.5%) followed by traffic accidents (15.6%) and sports injuries (10.7%).The most common isolated orbital bone fracture site was the orbital floor (26.9%). The largest group of complex fractures included the inferior region of the orbital floor and zygomaticomaxilla (18.9%). Open reduction was performed in 63.2% of the cases, and the most common fracture reconstruction material was MEDPOR (56.4%) followed by a resorbable sheet (41.1%). The postoperative complication rate was 17.9%, and there were no statistically significant differences among the reconstruction materials with regard to complications. During follow-up, diplopia, hypoesthesia, and enophthalmos occurred as complications; however, there was no significant difference between porous polyethylene sheet (MEDPOR) and resorbable sheet groups.Long-term epidemiological data regarding the natural history of orbital bone fractures are important for the evaluation of existing preventative measures and for the development of new methods of injury prevention and treatment.

  20. 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)

  1. Theory of the Mercury's spin-orbit motion and analysis of its main librations

    Science.gov (United States)

    Rambaux, N.; Bois, E.

    2004-01-01

    The 3:2 spin-orbit resonance between the rotational and orbital motions of Mercury (the periods are Pφ = 56.646 and P&lambda = 87.969 days respectively) results from a functional dependance of the tidal friction adding to a non-zero eccentricity and a permanent asymmetry in the equatorial plane of the planet. The upcoming space missions, MESSENGER and BepiColombo with onboard instrumentation capable of measuring the rotational parameters stimulate the objective to reach an accurate theory of the rotational motion of Mercury. For obtaining the real motion of Mercury, we have used our BJV model of solar system integration including the coupled spin-orbit motion of the Moon. This model, expanded in a relativistic framework, had been previously built in accordance with the requirements of the Lunar Laser Ranging observational accuracy. We have extended the BJV model by generalizing the spin-orbit couplings to the terrestrial planets (Mercury, Venus, Earth, and Mars). The updated model is called SONYR (acronym of Spin-Orbit N-BodY Relativistic model). As a consequence, the SONYR model gives an accurate simultaneous integration of the spin-orbit motion of Mercury. It permits one to analyze the different families of rotational librations and identify their causes such as planetary interactions or the parameters involved in the dynamical figure of the planet. The spin-orbit motion of Mercury is characterized by two proper frequencies (namely Φ = 15.847 yrs and Ψ= 1066 yrs) and its 3:2 resonance presents a second synchronism which can be understood as a spin-orbit secular resonance (Π = 278 898 yrs). A new determination of the mean obliquity is proposed in the paper. By using the SONYR model, we find a mean obliquity of 1.6 arcmin. This value is consistent with the Cassini state of Mercury. Besides, we identify in the Hermean librations the impact of the uncertainty of the greatest principal moment of inertia (C/M R2) on the obliquity and on the libration in longitude

  2. 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.

  3. Multiscale Analysis on the Pricing of Intensity-Based Defaultable Bonds

    Directory of Open Access Journals (Sweden)

    Sun-Hwa Cho

    2013-01-01

    Full Text Available This paper studies the pricing of intensity-based defaultable bonds where the volatility of default intensity is assumed to be random and driven by two different factors varying on fast and slow time scales. Corrections to the constant intensity of default are obtained and then how these corrections influence the term structure of interest rate derivatives is shown. The results indicate that the fast scale correction produces a more significant impact on the bond price than the slow scale correction and the impact tends to increase as time to maturity increases.

  4. [Orbital cellulitis].

    Science.gov (United States)

    Mouriaux, F; Rysanek, B; Babin, E; Cattoir, V

    2012-01-01

    Orbital cellulitis is uncommon in ophthalmologic practice. The majority of cases arise from direct spread of sinus infection or eyelid infection. Clinically, orbital cellulitis is divided into two forms: the preseptal form, anterior to the orbital septum, and the retroseptal form, posterior to the orbital septum. Management and prognosis differ widely between the two types. The retroseptal form or "true" orbital cellulitis is a severe disease with potentially disastrous consequences for vision and survival. Clinical examination and urgent CT scanning are indispensable for correct diagnosis, evaluation of severity, surgical planning and antibiotic selection. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

  5. 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

  6. 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.

  7. 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

    The angle ψ between a planet’s orbital axis and the spin axis of its parent star is an important diagnostic of planet formation, migration, and tidal evolution. We seek empirical constraints on ψ by measuring the stellar inclination i s via asteroseismology for an ensemble of 25 solar-type hosts ...

  8. The Earth-Moon Transfer Trajectory Design and Analysis using Intermediate Loop Orbits

    Directory of Open Access Journals (Sweden)

    Young-Joo Song

    2009-06-01

    Full Text Available Various Earth-Moon transfer trajectories are designed and analyzed to prepare the future Korea's Lunar missions. Minimum fuel trajectory solutions are obtained for the departure year of 2017, 2020, 2022, and every required mission phases are analyzed from Earth departure to the final lunar mission orbit. N-body equations of motion are formulated which include the gravitational effect of the Sun, Earth and Moon. In addition, accelerations due to geopotential harmonics, Lunar J2 and solar radiation pressures are considered. Impulsive high thrust is assumed as the main thrusting method of spacecraft with launcher capability of KSLV-2 which is planned to be developed. For the method of injecting a spacecraft into a trans Lunar trajectory, both direct shooting from circular parking orbit and shooting from the multiple elliptical intermediate orbits are adapted, and their design results are compared and analyzed. In addition, spacecraft's visibility from Deajeon ground station are constrained to see how they affect the magnitude of TLI (Trans Lunar Injection maneuver. The results presented in this paper includes launch opportunities, required optimal maneuver characteristics for each mission phase as well as the trajectory characteristics and numerous related parameters. It is confirmed that the final mass of Korean lunar explorer strongly depends onto the initial parking orbit's altitude and launcher's capability, rather than mission start time.

  9. 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

  10. Bonding Form Analysis of Metals and Sulfur Fractionation in Methanol-Grown Anaerobic Granular Sludge

    NARCIS (Netherlands)

    Veen, van der A.; Gonzalez Fermoso, F.; Lens, P.N.L.

    2007-01-01

    This study investigates the metal and sulfur bonding form distribution in mesophilic (30 °C, pH 7) methanol-grown anaerobic granular sludge from upflow anaerobic sludge bed reactors operating at an organic loading rate of 3.8 g CH3OH-COD/L d. This was achieved by applying a modified Tessier

  11. Low temperature fusion wafer bonding quality investigation for failure mode analysis

    NARCIS (Netherlands)

    Dragoi, V.; Czurratis, P.; Brand, S.; Beyersdorfer, J.; Patzig, C.; Krugers, J.P.; Schrank, F.; Siegert, J.; Petzold, M.

    2012-01-01

    In this paper, a brief summary of potential defect formation and failure characteristics for low temperature plasma-assisted Si wafer bonding in correlation to different influencing factors is given. In terms of a failure catalogue classification, these defects are related to incoming material

  12. 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

  13. Enhanced group analysis of a semi linear generalization of a general bond-pricing equation

    Science.gov (United States)

    Bozhkov, Y.; Dimas, S.

    2018-01-01

    The enhanced group classification of a semi linear generalization of a general bond-pricing equation is carried out by harnessing the underlying equivalence and additional equivalence transformations. We employ that classification to unearth the particular cases with a larger Lie algebra than the general case and use them to find non trivial invariant solutions under the terminal and the barrier option condition.

  14. 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.

  15. 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.

  16. 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.

  17. Can there be a multi-bond between noble gas and metal? A theoretical study of F2XeMoF2.

    Science.gov (United States)

    Gao, Kunqi; Sheng, Li

    2017-04-05

    A new noble gas compound containing a Xe-Mo double bond, F 2 XeMoF 2 , was theoretically constructed and studied based on DFT and ab initio calculations. The CCSD(T)-calculated Xe-Mo bond length of 2.518 Å was comparable to the standard value of 2.56 Å. The bonding energy (32.3 kcal mol -1 ) was even higher than that of the Xe-Au bond in the well-known XeAuF complex (24.1 kcal mol -1 ). The result of natural bond orbital (NBO) analysis indicates that there is a σ-bond and a π-bond between the Xe and Mo atoms in F 2 XeMoF 2 . The properties of the Xe-Mo double bond were also analyzed with the atoms in molecules (AIM) approach and natural resonance theory (NRT).

  18. 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.

  19. 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.

  20. 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.

  1. Land observation from geosynchronous earth orbit (LOGEO): Mission concept and preliminary engineering analysis

    Science.gov (United States)

    Román-Colón, Miguel O.; Strahler, Alan H.

    2007-06-01

    We propose an Earth-observation mission Land Observation from Geosynchronous Earth Orbit (LOGEO) to place two spin-scan-stabilized 500-m resolution 9-band VNIR-SWIR imagers in a near-geosynchronous inclined orbit, allowing 15 min observations with a full range of daily sun angles and 30∘ variations in view angle. LOGEO drifts westward at about 4∘ per day, providing geostationary-style coverage for all points on the globe eight times per year. This unique imaging geometry allows accurate retrievals of daily changes in surface bidirectional reflectance, which in turn enhances direct retrieval of biophysical properties, as well as long term and consistent land surface parameters for modeling studies that seek to understand the Earth system and its interactions. For studies of climate and environmental dynamics, LOGEO provides accurate observations of atmospheric aerosols, clouds, as well as other atmospheric constituents across a diverse number of spatial and temporal scales. This collection of land, atmospheric, and climate data products are directly applicable to seven of the nine GEOSS societal benefits areas, providing great opportunities for international collaboration. We also present an overview of LOGEO's systems architecture, as well as top-level design-trade studies and orbital scenarios.

  2. 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.

  3. 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.

  4. Validation and factor analysis of mother-infant bonding questionnaire in pregnant and postpartum women in Japan.

    Science.gov (United States)

    Ohara, Masako; Okada, Takashi; Kubota, Chika; Nakamura, Yukako; Shiino, Tomoko; Aleksic, Branko; Morikawa, Mako; Yamauchi, Aya; Uno, Yota; Murase, Satomi; Goto, Setsuko; Kanai, Atsuko; Masuda, Tomoko; Ozaki, Norio

    2016-07-07

    The Mother-Infant Bonding Questionnaire (MIBQ) has been widely used to assess maternal emotional involvement with infants. Although the reliability and validity of the MIBQ in the postpartum period has been confirmed, it remains unclear whether the MIBQ is appropriate to assess maternal bonding in both pregnancy and the postpartum period over time. Our study were aimed to 1) examine the reliability and validity of the MIBQ for clinical use among pregnant and postpartum women; and 2) examine the factor structure of the items, create subscales, and confirm the stability of the MIBQ in the pregnancy and postpartum periods. Participants (n = 751, mean age 32.1 ± 4.4 years) completed the MIBQ and the Edinburgh Postnatal Depression Scale (EPDS) in early pregnancy (before week 25), in late pregnancy (around week 36), 5 days after delivery, and 1 month after delivery. We randomly divided participants into two sample sets. We conducted an exploratory factor analysis of the nine MIBQ items using data from one group of mothers (Group 1; n = 376) in all four periods. The factor structure derived from the exploratory factor analysis was confirmed by a confirmatory factor analysis in the second group (Group 2; n = 375) of mothers in all four periods. Exploratory factor analysis yielded two factors: Lack of Affection (LA) and Anger and Rejection (AR). Confirmatory factor analysis demonstrated that LA and AR factors existed for the MIBQ in all periods. Cronbach's alpha coefficients were 0.879 and 0.584, respectively. The scores for LA and AR were significantly correlated over the four time periods. Mothers with higher AR scores on the MIBQ at any of the four periods had higher scores on the EPDS. The MIBQ has two subscales regardless of the timing of the assessment. The MIBQ is appropriate for pregnant as well as postpartum women to assess maternal bonding toward the fetus and infant.

  5. 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.

  6. Origin of trans-bent geometries in maximally bonded transition metal and main group molecules.

    Science.gov (United States)

    Landis, Clark R; Weinhold, Frank

    2006-06-07

    Recent crystallographic data unambiguously demonstrate that neither Ar'GeGeAr' nor Ar'CrCrAr' molecules adopt the expected linear (VSEPR-like) geometries. Does the adoption of trans-bent geometries indicate that Ar'MMAr' molecules are not "maximally bonded" (i.e., bond order of three for M = Ge and five for M = Cr)? We employ theoretical hybrid density functional (B3LYP/6-311++G) computations and natural bond orbital-based analysis to quantify molecular bond orders and to elucidate the electronic origin of such unintuitive structures. Resonance structures based on quintuple M-M bonding dominate for the transition metal compounds, especially for molybdenum and tungsten. For the main group, M-M bonding consists of three shared electron pairs, except for M = Pb. For both d- and p-block compounds, the M-M bond orders are reflected in torsional barriers, bond-antibond splittings, and heats of hydrogenation in a qualitatively intuitive way. Trans-bent structures arise primarily from hybridization tendencies that yield the strongest sigma-bonds. For transition metals, the strong tendency toward sd-hybridization in making covalent bonds naturally results in bent ligand arrangements about the metal. In the p-block, hybridization tendencies favor high p-character, with increasing avidity as one moves down the Group 14 column, and nonlinear structures result. In both the p-block and the d-block, bonding schemes have easily identifiable Lewis-like character but adopt somewhat unconventional orbital interactions. For more common metal-metal multiply bonded compounds such as [Re2Cl8]2-, the core Lewis-like fragment [Re2Cl4]2+ is modified by four hypervalent three-center/four-electron additions.

  7. 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

  8. Numerical analysis of the adherends with similar thickness on weld-bonded single lap aluminium joint

    Directory of Open Access Journals (Sweden)

    Li Jianli

    2017-01-01

    Full Text Available The effect of the adherend with similar thickness varied from 1 mm to 3 mm on the stress distribution in weld-bonded single lap aluminium joint was investigated using elasto-plastic finite element method (FEM. The results from the numerical simulation show that all the values of the peak stresses along the mid-bondline at the points near the both ends of the lap zone as well as the ones in the region of the nugget are increased when the adherend thickness increased. It is suggested that the adherend thickness of 2 mm to 2.5 mm be appropriate to optimize the stress distribution in the weld-bonded single lap aluminium joint.

  9. Molecular bond selective x-ray scattering for nanoscale analysis of soft matter

    Science.gov (United States)

    Mitchell, G. E.; Landes, B. G.; Lyons, J.; Kern, B. J.; Devon, M. J.; Koprinarov, I.; Gullikson, E. M.; Kortright, J. B.

    2006-07-01

    We demonstrate the utility of resonant soft x-ray scattering in characterizing heterogeneous chemical structure at nanometer length scales in polymer films and nanostructures. Resonant enhancements near the carbon K edge bring bond specific contrast and increased sensitivity to bridge a gap between x-ray absorption contrast in chemical sensitive imaging and higher spatial resolution hard x-ray and neutron small-angle scattering. Chemical bond sensitivity is illustrated in the scattering from latex spheres of differing chemistry and size. Resonant enhancements are then shown to yield sensitivity to heterogeneity in two-phase polymer films for which hard x-ray and nondeuterated neutron scattering lack sensitivity due to low contrast.

  10. Analysis of an adhesively bonded single lap joint subjected to eccentric loading

    DEFF Research Database (Denmark)

    Anyfantis, Konstantinos; Tsouvalis, N. G.

    2013-01-01

    A new experimental test is proposed, which allows the contribution of Mode I, II and III fracture modes to the failure of the adhesive layer of bonded joints aiming at achieving the realistic conditions often occurring during loading of practical joints. The main objective of this test is benchma......A new experimental test is proposed, which allows the contribution of Mode I, II and III fracture modes to the failure of the adhesive layer of bonded joints aiming at achieving the realistic conditions often occurring during loading of practical joints. The main objective of this test......, which correspond to Mode I, II and III loading and fracture. These tests were designed so that the metal substrates do not enter plasticity and the adhesive achieves a mode mixity ratio between Mode II and Mode III not lower than 0.5. The experiments were simulated in a 3-dimensional finite element...

  11. 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...

  12. A quantitative analysis of the ν ??? (IR) bands of H-bonds. II. Adipic acid crystals

    Science.gov (United States)

    Marechal, Y.

    1983-08-01

    The theory described in the preceding article is applied to the ν ??? bands (X-H¯???Y) of adipic (H and D) acid monocrystals. The lineshape g(ω) that ν ??? is supposed to exhibit in the absence of Fermi resonances is computed at temperatures ranging from 10 to 300 K. This lineshape has at least two components in the case of H-adipic acid which we preferentially attribute to the ν ???-ν ??? interaction (= 100 cm -1) between the two H-bonds of the cyclic dimers (RCOOH) 2. We cannot however exclude that these two components are due to a tunnelling of the protons through the H-bonds of these dinners. The precise determination of the second centered moments (or width) of g(ω) at various temperatures gives results which are consistent with the value of the first moment and can be simply accounted for with the assumption that the modulation of ν ??? by low-frequency modes is quadratic. The question as to whether this low-frequency mode is a stretching mode or a bending mode in an isolated H-bond remains unanswered.

  13. 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.

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

    Directory of Open Access Journals (Sweden)

    Ruo-qiao Han

    2016-01-01

    Full Text Available Objective. 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. Materials and Methods. 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. Results. 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<0.05, but not after exposure to an Er:YAG laser. The Er:YAG laser caused no damage to the bracket. Conclusion. 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.

  15. Independent Orbiter Assessment (IOA): Analysis of the electrical power generation/power reactant storage and distribution subsystem

    Science.gov (United States)

    Gotch, S. M.

    1986-01-01

    The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NAA FMEA/CIL documentation. The independent analysis results corresponding to the Orbiter Electrical Power Generation (EPG)/Power Reactants Storage and Distribution (PRSD) System Hardware is documented. The EPG/PRSD hardware is required for performing critical functions of cryogenic hydrogen and oxygen storage and distribution to the Fuel Cell Powerplants (FCP) and Atmospheric Revitalization Pressure Control Subsystem (ARPCS). Specifically, the EPG/PRSD hardware consists of the following: Hydryogen (H2) tanks; Oxygen (O2) tanks; H2 Relief Valve/Filter Packages (HRVFP); O2 Relief Valve/Filter Packages (ORVFP); H2 Valve Modules (HVM); O2 Valve Modules (OVM); and O2 and H2 lines, components, and fittings.

  16. Envelopes of Cometary Orbits

    Directory of Open Access Journals (Sweden)

    Mijajlović, Ž.

    2008-12-01

    Full Text Available We discuss cometary orbits from the standpoint of Nonstandard (Leibnitz analysis, a relatively new branch of mathematics. In particular, we consider parabolic cometary paths. It appears that, in a sense, every parabola is an ellipse.

  17. Orbital responses to methyl sites in CnH2n+2 (n = 16)

    International Nuclear Information System (INIS)

    Yang Ze-Jin; Cheng Xin-Lu; Zhu Zheng-He; Yang Xiang-Dong

    2012-01-01

    Orbital responses to methyl sites in C n H 2n+2 (n = 1–6) are studied by B3LYP/TZVP based on the most stable geometries using the B3LYP/aug-cc-pVTZ method. Vertical ionization energies are produced using the SAOP/et-pVQZ model for the complete valence space. The highest occupied molecular orbital (HOMO) investigations indicate the p-electron profiles in methane, ethane, propane, and n-butane. By increasing the number of carbon—carbon bonds in lower momentum regions, the s, p-hybridized orbitals are built and display strong exchange and correlation interactions in lower momentum space (P ≲ 0.50 a.u.). Meanwhile, the relative intensities of the isomers in lower momentum space show the strong bonding number dependence of the carbon—carbon bonds, meaning that more electrons have contributed to orbital construction. The study of representative valence orbital momentum distribution further confirms that the structural changes lead to evident electronic rearrangement over the whole valence space. An analysis based on the isomers reveals that the valence orbitals are isomer-dependent and the valence ionization energy experiences an apparent shift in the inner valence space. However, such shifts are greatly reduced in the outer valence space. Meanwhile, the opposite energy shift trend is found in the intermediate valence space. (rapid communication)

  18. Orbital velocity

    OpenAIRE

    Modestino, Giuseppina

    2016-01-01

    The trajectory and the orbital velocity are determined for an object moving in a gravitational system, in terms of fundamental and independent variables. In particular, considering a path on equipotential line, the elliptical orbit is naturally traced, verifying evidently the keplerian laws. The case of the planets of the solar system is presented.

  19. ORBITAL, CELLULITIS

    African Journals Online (AJOL)

    Aim: The purpose of this study was to assess the prevalence of paranasal sinusitis as a cause of orbital cellulitis and to identify the commonest sinus(es) involved in our setting. Methods: A retrospective review of the case notes of 47 patients with orbital cellulitis admitted into the ophthalmic ward of the University College ...

  20. 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.

  1. The IMISS-1 Experiment for Recording and Analysis of Accelerations in Orbital Flight

    Science.gov (United States)

    Sadovnichii, V. A.; Alexandrov, V. V.; Bugrov, D. I.; Lemak, S. S.; Pakhomov, V. B.; Panasyuk, M. I.; Petrov, V. L.; Yashin, I. V.

    2018-03-01

    The IMISS-1 experiment represents the second step in solving the problem of the creation of the gaze stabilization corrector. This device is designed to correct the effect of the gaze stabilization delay under microgravity. IMISS-1 continues research started by the Tat'yana-2 satellite. This research will be continued on board the International Space Station. At this stage we study the possibility of registration of angular and linear accelerations acting on the sensitive mass in terms of Low Earth Orbit flight, using MEMS sensors.

  2. 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

  3. A novel tubular hydrogen-bond pattern in a new diazaphosphole oxide: a combination of X-ray crystallography and theoretical study of hydrogen bonds.

    Science.gov (United States)

    Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Farhadipour, Abolghasem; Ghorbanian, Nazila; Andreev, Pavel V

    2017-07-01

    In the structure of 2-(4-chloroanilino)-1,3,2λ 4 -diazaphosphol-2-one, C 12 H 11 ClN 3 OP, each molecule is connected with four neighbouring molecules through (N-H) 2 ...O hydrogen bonds. These hydrogen bonds form a tubular arrangement along the [001] direction built from R 3 3 (12) and R 4 3 (14) hydrogen-bond ring motifs, combined with a C(4) chain motif. The hole constructed in the tubular architecture includes a 12-atom arrangement (three P, three N, three O and three H atoms) belonging to three adjacent molecules hydrogen bonded to each other. One of the N-H groups of the diazaphosphole ring, not co-operating in classical hydrogen bonding, takes part in an N-H...π interaction. This interaction occurs within the tubular array and does not change the dimension of the hydrogen-bond pattern. The energies of the N-H...O and N-H...π hydrogen bonds were studied by NBO (natural bond orbital) analysis, using the experimental hydrogen-bonded cluster of molecules as the input file for the chemical calculations. In the 1 H NMR experiment, the nitrogen-bound proton of the diazaphosphole ring has a high value of 17.2 Hz for the 2 J H-P coupling constant.

  4. 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)

  5. 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.

  6. AEOSS runtime manual for system analysis on Advanced Earth-Orbital Spacecraft Systems

    Science.gov (United States)

    Lee, Hwa-Ping

    1990-01-01

    Advanced earth orbital spacecraft system (AEOSS) enables users to project the required power, weight, and cost for a generic earth-orbital spacecraft system. These variables are calculated on the component and subsystem levels, and then the system level. The included six subsystems are electric power, thermal control, structure, auxiliary propulsion, attitude control, and communication, command, and data handling. The costs are computed using statistically determined models that were derived from the flown spacecraft in the past and were categorized into classes according to their functions and structural complexity. Selected design and performance analyses for essential components and subsystems are also provided. AEOSS has the feature permitting a user to enter known values of these parameters, totally and partially, at all levels. All information is of vital importance to project managers of subsystems or a spacecraft system. AEOSS is a specially tailored software coded from the relational database program of the Acius' 4th Dimension with a Macintosh version. Because of the licensing agreements, two versions of the AEOSS documents were prepared. This version, AEOSS Runtime Manual, is permitted to be distributed with a finite number of the restrictive 4D Runtime version. It can perform all contained applications without any programming alterations.

  7. Elemental analysis of planetary surfaces via orbital gamma-ray spectroscopy

    International Nuclear Information System (INIS)

    Reedy, R.C.

    1979-01-01

    Orbital gamma-ray spectroscopy can determine the chemical composition of planets with little or no atmosphere and provides valuable clues to the planet's origin and evolution. The strongest gamma-ray lines emitted from a planetary surface include those from the decay of the natural radioelements potassium, uranium, and thorium and those from nonelastic-scattering and neutron-capture reactions by cosmic-ray particles. The distributions of potassium, thorium, iron, magnesium, and titanium for 20% of the moon were mapped by NaI(Tl) spectrometers flown on the Apollo 15 and Apollo 16 missions. Backgrounds in the Apollo spectra included cosmic gamma rays, radioactivity in the spacecraft and detector, electron bremsstrahlung, and nuclear reactions in the matter surrounding the detector. Only about 15% of the photons from the lunar surface were gamma-ray lines that had not undergone interactions; the remainder formed a continuum that had to be determined and removed from a lunar spectrum before the discrete line spectrum could be unfolded. Solid-state gamma-ray spectrometers of high-purity germanium are proposed for future orbiters to Mars and the moon. 3 figures

  8. 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.

  9. 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...board to perform a conventional transfer to the desired geostationary orbit. At this point, Asia Satellite Communications Ltd. declared the mission a

  10. The Hot Orbit: Orbital Cellulitis

    Science.gov (United States)

    Chaudhry, Imtiaz A.; Al-Rashed, Waleed; Arat, Yonca O.

    2012-01-01

    Orbital cellulitis is an uncommon condition previously associated with severe complications. If untreated, orbital cellulitis can be potentially sight and life threatening. It can affect both adults and children but has a greater tendency to occur in the pediatric age group. The infection most commonly originates from sinuses, eyelids or face, retained foreign bodies, or distant soources by hematogenous spread. It is characterized by eyelid edema, erythema, chemosis, proptosis, blurred vision, fever, headache, and double vision. A history of upper respiratory tract infection prior to the onset is very common especially in children. In the era prior to antibiotics, vision loss from orbital cellulitis was a dreaded complication. Currently, imaging studies for detection of orbital abcess, the use of antibiotics and early drainage have mitigated visual morbidity significantly. The purpose of this review is to describe current investigative strategies and management options in the treatment of orbital cellulitis, establish their effectiveness and possible complications due to late intervention. PMID:22346113

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies.

    Science.gov (United States)

    Brownridge, Scott; Crawford, Margaret-Jane; Du, Hongbin; Harcourt, Richard D; Knapp, Carsten; Laitinen, Risto S; Passmore, Jack; Rautiainen, J Mikko; Suontamo, Reijo J; Valkonen, Jussi

    2007-02-05

    The bonding in the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I42+ (three sigma + two pi bonds), the Se-I pi-bonded Se2I42+ (four sigma + one pi bonds), and their higher-energy isomers have been studied using modern DFT and ab initio calculations and theoretical analysis methods: atoms in molecules (AIM), molecular orbital (MO), natural bond orbital (NBO), and valence bond (VB) analyses, giving their relative energies, theoretical bond orders, and atomic charges. The aim of this work was to seek theory-based answers to four main questions: (1) Are the previously proposed simple pi*-pi* bonding models valid for S2I42+ and Se2I42+? (2) What accounts for the difference in the structures of S2I42+ and Se2I42+? (3) Why are the classically bonded isolobal P2I4 and As2I4 structures not adopted? (4) Is the high experimentally observed S-S bond order supported by theoretical bond orders, and how does it relate to high bond orders between other heavier main group elements? The AIM analysis confirmed the high bond orders and established that the weak bonds observed in S2I42+ and Se2I42+ are real and the bonding in these cations is covalent in nature. The full MO analysis confirmed that S2I42+ contains three sigma and two pi bonds, that the positive charge is essentially equally distributed over all atoms, that the bonding between S2 and two I2+ units in S2I42+ is best described by two mutually perpendicular 4c2e pi*-pi* bonds, and that in Se2I42+, two SeI2+ moieties are joined by a 6c2e pi*-pi* bond, both in agreement with previously suggested models. The VB treatment provided a complementary approach to MO analysis and provided insight how the formation of the weak bonds affects the other bonds. The NBO analysis and the calculated AIM charges showed that the minimization of the electrostatic repulsion between EI2+ units (E = S, Se) and the delocalization of the positive charge are the main factors that explain why the nonclassical structures are favored for S2I42

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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)

  1. 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.

  2. 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.

  3. Elasticity, viscosity, and deformation of orbital fat

    OpenAIRE

    Schoemaker, Ivo; Hoefnagel, Pepijn; Mastenbroek, Tom; Kolff, Cornelis; Schutte, Sander; Helm, Frans; Picken, Stephen; Gerritsen, Anton; Wielopolski, Piotr; Spekreijse, Henk; Simonsz, Huib

    2006-01-01

    textabstractPURPOSE. For development of a finite element analysis model of orbital mechanics, it was necessary to determine the material properties of orbital fat and its degree of deformation in eye rotation. METHODS. Elasticity and viscosity of orbital fat of eight orbits of four calves and two orbits of one rhesus monkey were measured with a parallel-plate rheometer. The degree of deformation of orbital fat was studied in two human subjects by magnetic resonance imaging (MRI) through the o...

  4. Dental preparation with sonic vs high-speed finishing: analysis of microleakage in bonded veneer restorations.

    Science.gov (United States)

    Faus-Matoses, Ignacio; Solá-Ruiz, Fernanda

    2014-02-01

    To compare marginal microleakage in porcelain veneer restorations following dental finishing using two types of instruments to test the hypothesis that microleakage will be less when teeth are prepared with sonic oscillating burs than when prepared with high-speed rotating burs. Fifty-six extracted human maxillary central incisors were selected and divided randomly into two groups. Group 1 samples underwent dental finishing using high-speed rotating diamond burs, while group 2 used sonic oscillating diamond burs. Buccal chamfer preparation was carried out for both groups. Forty eight of the samples (24 per group) were restored using IPS Empress ceramic veneers. 2% methylene blue was used to evaluate microleakage at the tooth/composite veneer interface. Teeth were sectioned lengthwise into three parts and microleakage was measured at two points - cervical and incisal - on each section. Before bonding, four teeth per group underwent SEM examination. Evaluation of microleakage at the cervical dentin margin showed a value of 10.5% in group 1 and 6.6% in group 2, which was statistically significantly different (p microleakage was 1.3% for group 1 and 1.2% for group 2, which was not significantly different. SEM revealed different patterns of surface texture in both areas according to the instrument used. Group 1 exhibited parallel horizontal abrasion grooves with a milled effect and thick smear layers; group 2 showed abrasive erosion, discontinuous perpendicular depressions, and thin smear layers. Tooth preparations finished with sonic burs produced significantly less microleakage in the cervical dentin area of bonded veneer restorations. No differences were found in the incisal enamel area.

  5. Electron transfer in pnicogen bonds.

    Science.gov (United States)

    Guan, Liangyu; Mo, Yirong

    2014-10-02

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

  6. Foreign body orbital cyst

    DEFF Research Database (Denmark)

    Yazdanfard, Younes; Heegard, Steffen; Fledelius, Hans C.

    2001-01-01

    Ophthalmology, penetrating orbital injury, orbital foreign body, ultrasound, computed tomography (CT), histology......Ophthalmology, penetrating orbital injury, orbital foreign body, ultrasound, computed tomography (CT), histology...

  7. Bonding in phase change materials: concepts and misconceptions.

    Science.gov (United States)

    Jones, R O

    2018-04-18

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

  8. 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 (parenting style. Confirmatory factor analysis may further support this finding. Keywords: Malaysia, parenting, questionnaire, validity PMID:25977634

  9. CDDIS_DORIS_products_orbit

    Data.gov (United States)

    National Aeronautics and Space Administration — Precise satellite orbits derived from analysis of Doppler Orbitography by Radiopositioning Integrated on Satellite (DORIS) data. These products are the generated by...

  10. 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

  11. The variational subspace valence bond method

    Energy Technology Data Exchange (ETDEWEB)

    Fletcher, Graham D. [Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

    2015-04-07

    The variational subspace valence bond (VSVB) method based on overlapping orbitals is introduced. VSVB provides variational support against collapse for the optimization of overlapping linear combinations of atomic orbitals (OLCAOs) using modified orbital expansions, without recourse to orthogonalization. OLCAO have the advantage of being naturally localized, chemically intuitive (to individually model bonds and lone pairs, for example), and transferrable between different molecular systems. Such features are exploited to avoid key computational bottlenecks. Since the OLCAO can be doubly occupied, VSVB can access very large problems, and calculations on systems with several hundred atoms are presented.

  12. Optical Analysis of Impact Features in Aerogel From the Orbital Debris Collection Experiment on the MIR Station

    Science.gov (United States)

    Hoerz, Friedrich; Cress, Glen; Zolensky, Mike; See, Thomas H.; Bernhard, Ronald P.; Warren, Jack L.

    1999-08-01

    The Mir Environmental Effects Package (MEEP) was deployed on the Mir station and retrieved after 18 months in space. The payload included the orbital debris collector (ODC), designed and built at the Johnson Space Center to capture and return analyzable residues of the man-made and natural particulate environment in low-Earth orbit for a detailed assessment of its compositional makeup and potential origins. The ODC exposed 2 identical trays, with highly porous, low-density SiO2 aerogel as the basic collector medium, pointed in opposite directions. The aerogel was expected to gently decelerate and capture hypervelocity particles, as opposed to other media that resulted in melting or vaporization of many impactors. Even cursory examination of the returned ODC collectors revealed a surprising variety of impact features. The compositional analyses using scanning electron "miccroscope-energy-dispersive X-ray spectroscopy concentrated on a survey-type inventory of diverse particle types and associated impact features. Detections, in the form of carrot-shaped tracks and shallow pits, included metallic Al, stainless steel, soldering compounds, human waste, and paint flakes. Many pits contained no detectable impactor residue (it was assumed to have vaporized), but most of the tracks contained analyzable residue. The study showed that aerogel would be useful for future low-velocity impact analysis.

  13. 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.

  14. Modal loss analysis of spin-orbit transduction of entangled photonic qubit in special fibers

    Science.gov (United States)

    Kirby, Brian; Brodsky, Michael; Bozinovic, Nenad; Ramachandran, Siddharth

    The ability to switch entanglement between different degrees of freedom of the same photon is essential for tying various quantum technologies into operational quantum networks. We report the reversible conversion of one photon in a pair of polarization entangled photons into an Orbital Angular Momentum (OAM) encoding. The photons are initially prepared using a conventional nonlinear scheme at 1550nm band, and are each routed into separate optical fibers. One photon propagates through single mode fiber, the other is sent through a specially designed vortex fiber, which supports OAM modes. Conversion from polarization to OAM and back is achieved using long-period gratings at each end of the vortex fiber. Using full state tomography, we find that our conversion procedure produces a photon pair that remains close to the initial state with fidelity of 0.95. Some loss in fidelity is a product of varying modal loss in the conversion process and temporal drifts during the tomography. We model these two loss mechanisms, and using parameters extracted from the data, are able fit the experimental results with a fidelity of 0.94-0.96. Current Address: Berkeley Lights Inc, 5858 Horton St #320, Emeryville, CA 94608.

  15. 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.

  16. 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

  17. 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)

  18. Finite element analysis study on the thermomechanical stability of thermal compression bonding (TCB) joints in tubular sodium sulfur cells

    Science.gov (United States)

    Jung, Keeyoung; Lee, Solki; Park, Yoon-Cheol; Kim, Chang-Soo

    2014-03-01

    A typical large capacity sodium sulfur (NaS) battery is operated at 300-350 °C with 20-50 °C thermal fluctuations during its charging and discharging. In addition, for maintenance purposes, the cell experiences larger temperature changes down to the intermediate or room temperatures. Such temperature changes can cause mechanical failure of heterogeneous joints such as thermal compression bonding (TCB) joints, which is one of the most critical issues in developing NaS batteries. The present study seeks to build a computational finite element analysis (FEA) model to predict the thermomechanical responses of NaS batteries to the attack induced by the temperature changes. Specifically, the thermomechanical stress accumulation at TCB joints of a tubular cell has been explored during its booting-and-shutdown cycles. Static temperature profiles and simplified friction conditions in the cathode wall were assumed for the model. Using the developed model, the stress components that dominantly contribute the stress accumulation at the joint were identified, and the effects of TCB geometries and container material types on the thermal stress accumulation at the TCB joints were carefully examined. It turns out that the stress accumulation at the bonding interface would be critical for the failure at the TCB joints.

  19. Macrocyclic glycopeptide chiral selectors bonded to core-shell particles enables enantiopurity analysis of the entire verubecestat synthetic route.

    Science.gov (United States)

    Barhate, Chandan L; Lopez, Diego A; Makarov, Alexey A; Bu, Xiaodong; Morris, William J; Lekhal, Azzeddine; Hartman, Robert; Armstrong, Daniel W; Regalado, Erik L

    2018-03-02

    Verubecestat is an inhibitor of β-site amyloid precursor protein cleaving enzyme 1 (BACE1) being evaluated in clinical trials for the treatment of Alzheimer's disease. Synthetic route development involves diastereoselective transformations with a need for enantiomeric excess (ee) determination of each intermediate and final active pharmaceutical ingredient (API). The analytical technical package of validated methods relies on enantioselective SFC and RPLC separations using multiple 3 and 5 μm coated polysaccharide-based chiral stationary phases (CSPs) and mobile phases combinations. Evaluation of recently developed chiral columns revealed a single chiral selector (Teicoplanin) bonded to 2.7 μm core-shell particles using H 3 PO 4 in H 2 O/ACN and triethylammonium acetate: methanol based eluents at different isocratic compositions allowed good enatioseparation of all verubecestat intermediates. EE determination of verubecestat is easily performed on NicoShell, another macrocyclic glycopeptide chiral selector bonded to 2.7 μm superficially porous particles. This approach enables fast and reliable enantiopurity analysis of the entire verubecestat synthetic route using only two chiral columns and mobile phases on a conventional HPLC system, simplifying technical package preparation, method validation and transfer to manufacturing facilities. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. 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.

  1. Orbiter altitude at ALT interface based on ALSES (Approach and Landing Shuttle Engineering Simulation) analyses. Mission planning, mission analysis and software formulation

    Science.gov (United States)

    Colwell, C. L.

    1976-01-01

    The details of the orbiter altitude attainable at the approach and landing tests (ALT) interface determined by the approach and landing shuttle engineering simulation (manned) were documented. The analysis culminated in the verification of the trends observed in a similar analysis performed previously on the space vehicle dynamics simulation (unmanned). Altitude variations attributable to pilot steering variability ranged between 492 ft higher to 383 ft lower. The requirement for this parametric analysis is first elaborated. The specifications, assumptions, and analytical approach used to determine the orbiter altitude at the ALT interface are then presented, followed by the results of the analytical approach and the conclusions and recommendations.

  2. 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.

  3. Dynamic Analysis and Design Optimization of Series Hydraulic Hybrid System through Power Bond Graph Approach

    Directory of Open Access Journals (Sweden)

    R. Ramakrishnan

    2014-01-01

    Full Text Available The availability of natural gas and crude oil resources has been declining over the years. In automobile sector, the consumption of crude oil is 63% of total crude oil production in the world. Hence, automobile industries are placing more emphasis on energy efficient hydraulic hybrid systems, which can replace their conventional transmission systems. Series hydraulic hybrid system (SHHS is a multidomain mechatronics system with two distinct power sources that includes prime mover and hydropneumatic accumulator. It replaces the conventional transmission system to drive the vehicle. The sizing of the subsystems in SHHS plays a major role in improving the energy efficiency of the vehicle. In this paper, a power bond graph approach is used to model the dynamics of the SHHS. The obtained simulation results indicate the energy flow during various modes of operations. It also includes the dynamic response of hydropneumatic accumulator, prime mover, and system output speed. Further, design optimization of the system is carried out to optimize the process parameters for maximizing the system energy efficiency. This leads to increase in fuel economy and environmentally friendly vehicle.

  4. Independent Orbiter Assessment (IOA): Analysis of the electrical power distribution and control/remote manipulator system subsystem

    Science.gov (United States)

    Robinson, W. W.

    1987-01-01

    The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the Electrical Power Distribution and Control (EPD and C)/Remote Manipulator System (RMS) hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained in the NASA FMEA/CIL documentation. This report documents the results of the independent analysis of the EPD and C/RMS (both port and starboard) hardware. The EPD and C/RMS subsystem hardware provides the electrical power and power control circuitry required to safely deploy, operate, control, and stow or guillotine and jettison two (one port and one starboard) RMSs. The EPD and C/RMS subsystem is subdivided into the four following functional divisions: Remote Manipulator Arm; Manipulator Deploy Control; Manipulator Latch Control; Manipulator Arm Shoulder Jettison; and Retention Arm Jettison. The IOA analysis process utilized available EPD and C/RMS hardware drawings and schematics for defining hardware assemblies, components, and hardware items. Each level of hardware was evaluated and analyzed for possible failure modes and effects. Criticality was assigned based on the severity of the effect for each failure mode.

  5. 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.

  6. TOXICOLOGICAL ANALYSIS OF WHOLE-BLOOD SAMPLES BY MEANS OF BOND-ELUT CERTIFY COLUMNS AND GAS-CHROMATOGRAPHY WITH NITROGEN-PHOSPHORUS DETECTION

    NARCIS (Netherlands)

    ZWEIPFENNING, PGM; WILDERINK, AHCM; HORSTHUIS, P; FRANKE, JP; DEZEEUW, RA

    1994-01-01

    The application of Bond-Elut Certify solid-phase extraction columns to the systematic toxicological analysis of whole blood was evaluated. The reproducibility of the extraction was tested with thirteen drugs varying in physico-chemical properties. Analysis was performed with capillary gas

  7. 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.

  8. 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.

    2016-01-01

    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. PMID:27625210

  9. Adhesive-Bonded Composite Joint Analysis with Delaminated Surface Ply Using Strain-Energy Release Rate

    Science.gov (United States)

    Chadegani, Alireza; Yang, Chihdar; Smeltzer, Stanley S. III

    2012-01-01

    This paper presents an analytical model to determine the strain energy release rate due to an interlaminar crack of the surface ply in adhesively bonded composite joints subjected to axial tension. Single-lap shear-joint standard test specimen geometry with thick bondline is followed for model development. The field equations are formulated by using the first-order shear-deformation theory in laminated plates together with kinematics relations and force equilibrium conditions. The stress distributions for the adherends and adhesive are determined after the appropriate boundary and loading conditions are applied and the equations for the field displacements are solved. The system of second-order differential equations is solved to using the symbolic computation tool Maple 9.52 to provide displacements fields. The equivalent forces at the tip of the prescribed interlaminar crack are obtained based on interlaminar stress distributions. The strain energy release rate of the crack is then determined by using the crack closure method. Finite element analyses using the J integral as well as the crack closure method are performed to verify the developed analytical model. It has been shown that the results using the analytical method correlate well with the results from the finite element analyses. An attempt is made to predict the failure loads of the joints based on limited test data from the literature. The effectiveness of the inclusion of bondline thickness is justified when compared with the results obtained from the previous model in which a thin bondline and uniform adhesive stresses through the bondline thickness are assumed.

  10. 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.

  11. 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

  12. Elasticity, viscosity, and deformation of orbital fat

    NARCIS (Netherlands)

    I. Schoemaker (Ivo); P.P.W. Hoefnagel (Pepijn); T.J. Mastenbroek (Tom); C.F. Kolff (Cornelis); S. Schutte (Sander); F.C.T. van der Helm (Frans); S.J. Picken (Stephen); A.F.C. Gerritsen (Anton); P.A. Wielopolski (Piotr); H. Spekreijse (Henk); H.J. Simonsz (Huib)

    2006-01-01

    textabstractPURPOSE. For development of a finite element analysis model of orbital mechanics, it was necessary to determine the material properties of orbital fat and its degree of deformation in eye rotation. METHODS. Elasticity and viscosity of orbital fat of eight orbits of four calves and two

  13. 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.

  14. Sensitivity analysis of stress state and bond strength of fiber-reinforced polymer/concrete interface to boundary conditions in single shear pull-out test

    Directory of Open Access Journals (Sweden)

    Tayyebeh Mohammadi

    2015-05-01

    Full Text Available The bond between fiber-reinforced polymer and concrete substrate plays a key role in the performance of concrete structures after strengthened by externally bonded fiber-reinforced polymer composite materials. The single shear pull-out test is generally used to determine the interface characteristics, and various bond–slip models have been proposed based on the results of this test. However, the sensitivity of the bond strength to the boundary conditions has not yet been considered in the available models in the literatures. This article presents an experimental and numerical study targeted at understanding the influence of the boundary conditions on the bond strength of the fiber-reinforced polymer/concrete interface in the single shear pull-out test. The validated finite element analysis by experimental results is used for the sensitivity study of the bond strength and stress state of the interface to the boundary conditions of the concrete block. It is found that the constraint height of the concrete block at the loaded side is an influential parameter on the stress state of the interface and the bond strength.

  15. 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...

  16. 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....

  17. Life Science Research Sample Transfer Technology for On Orbit Analysis, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Traditionally spaceflight life science experiments require the return of samples to earth for analysis, which is frequently a challenge to the success of...

  18. [Orbital exenteration].

    Science.gov (United States)

    Benazzou, S; Arkha, Y; Boulaadas, M; Essakalli, L; Kzadri, M

    2011-04-01

    Orbital exenteration is a disfiguring surgery. The surgery is mostly performed for advanced neoplasms of the eyelid in an attempt to achieve cure with tumor free margins. Reconstruction is a real challenge, especially in elderly patients with significant comorbidities. We operated 15 patients presenting with palpebral and orbital tumors, between January 2000 and December 2007. We collected the clinical data concerning patients, tumor, treatment, and recurrences. Ten male and five female patients with a mean age of 56 years at diagnosis presented with ulcerative palpebral malignant tumor, and impaired ocular motility. Basal cell carcinoma was the most common (80%). All patients underwent exenteration, (subtotal three, total eight, and extended four patients). The cavity was filled with a temporal muscle flap in ten cases, Mustardé flap in three cases, latissimus dorsi myocutaneous free flap in one case, and a jugal V-Y flap in one case. The mean follow-up was 23 months with good healing without radiotherapy tissue alteration. Four patients had a recurrence and one patient died from metastases. The goals of reconstruction are functional and esthetic. Given the initial tumoral extension, we choose to use a regional or microsurgical flap for functional reconstruction. The flap provides a good cutaneous coverage, rapid healing, closure of orbital nasal and sinus communications, or of orbital and cranial communications. It is not damaged by radiotherapy. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

  19. 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.

  20. 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 ...

  1. Space shuttle engineering and operations support. ALT separation reference trajectories for tailcone on orbiter forward and aft CG configurations. Mission planning, mission analysis and software formulation

    Science.gov (United States)

    Glenn, G. M.

    1977-01-01

    A preflight analysis of the ALT separation reference trajectories for the tailcone on, forward, and aft cg orbiter configurations is documented. The ALT separation reference trajectories encompass the time from physical separation of the orbiter from the carrier to orbiter attainment of the maximum ALT interface airspeed. The trajectories include post separation roll maneuvers by both vehicles and are generated using the final preflight data base. The trajectories so generated satisfy all known separation design criteria and violate no known constraints. The requirement for this analysis is given along with the specifications, assumptions, and analytical approach used to generate the separation trajectories. The results of the analytical approach are evaluated, and conclusions and recommendations are summarized.

  2. Determination of primary bond scissions by mass spectrometric analysis of ultrasonic degradation products of poly(ethylene oxide-block-propylene oxide) copolymers.

    Science.gov (United States)

    Watanabe, Takehiro; Okabayashi, Masanori; Kurokawa, Daisuke; Nishimoto, Yukari; Ozawa, Tomoyuki; Kawasaki, Hideya; Arakawa, Ryuichi

    2010-07-01

    Ultrasonic degradation of poly(ethylene oxide-block-propylene oxide) copolymers consisting of a hydrophilic and a hydrophobic portion was studied with the aim to determine the location of bonds involved in the initial scission of the copolymers. LC-APCI-IT-MS and LC-APCI-orbitrap-MS were used for the detailed structural analysis of degradation products. The results indicated that initial bond scissions occurred principally at the boundary regions between backbones of polyethylene oxide (PEO) and polypropylene oxide (PPO) chains. Further structural analysis revealed the presence of oxygen adducts in the degradation products. Comparison with a thermal degradation carried out in helium atmosphere, one can conclude that the oxygen adducts are formed by radical reaction with water or dissolving oxygen molecules. The study demonstrated that chemical reactions as well as physical bond stress scissions are involved in the ultrasonic degradation of the copolymers. 2010 John Wiley & Sons, Ltd.

  3. Asymptotic Sampling for Reliability Analysis of Adhesive Bonded Stepped Lap Composite Joints

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Lund, Erik; Thomsen, Ole Thybo

    2013-01-01

    Reliability analysis coupled with finite element analysis (FEA) of composite structures is computationally very demanding and requires a large number of simulations to achieve an accurate prediction of the probability of failure with a small standard error. In this paper Asymptotic Sampling, which....... Three dimensional (3D) FEA is used for the structural analysis together with a design equation that is associated with a deterministic code-based design equation where reliability is secured by partial safety factors. The Tsai-Wu and the maximum principal stress failure criteria are used to predict...... failure in the composite and adhesive layers, respectively, and the results are compared with the target reliability level implicitly used in the wind turbine standard IEC 61400-1. The accuracy and efficiency of Asymptotic Sampling is investigated by comparing the results with predictions obtained using...

  4. Failure Analysis of Fractured Poppet from Space Shuttle Orbiter Flow Control Valve

    Science.gov (United States)

    Russell, Richard

    2010-01-01

    This slide presentation reviews the failure analysis of a fractured poppet from a flow control valve (FCV) used on the space shuttle. This presentation has focused on the laboratory analysis of the failed hardware. The use of Scanning electron fractography during the investigation led to the conclusion that the poppet failed due to fatigue cracking that, most likely, occurred under changing loading conditions. The initial investigation led to a more thorough test of poppets that had been retired, this testing led to the conclusion that the thumbnail cracks in the flight hardware had existed for the life of the shuttle program. This led to a program to develop an eddy current technique that was capable of detecting small very tight cracks.

  5. 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.

  6. A DFT and NBO Analysis of the Bonding in Titanocenyl Complexes ...

    African Journals Online (AJOL)

    NICO

    atoms L and L' containing different donor/acceptor properties, viz. L,L'= O,O'; S,S' or Se,Se'. An NBO analysis quantifies the degree of the Ti←ligand π-charge transfer. 2. Theoretical Approach. Density functional theory (DFT) calculations were carried out using the GAUSSIAN 03 program9 with the PW91 exchange and.

  7. 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.

  8. 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.

  9. Orbit fitting based on Helmert transformation

    OpenAIRE

    Jun Chen; J. Wang

    2009-01-01

    Orbit fitting is used in many GPS applications. For example, in Precise Point Positioning (PPP), GPS orbits (SP3 orbits) are normally retrieved either from IGS or from one of its Analysis Centers (ACs) with 15 minutes’ sampling, which is much bigger than the normal observation sampling. Therefore, algorithms should be derived to fit GPS orbits to the observation time. Many methods based on interpolation were developed. Using these methods the orbits fit well at the sampling points. However, t...

  10. 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.

  11. 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.

  12. 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 * High performance concrete Subject RIV: JL - Materials Fatigue, Friction Mechanics OBOR OECD: Audio engineering, reliability analysis

  13. The Bonds and Burdens of Family Life: Using Narrative Analysis to Understand Difficult Relationships

    OpenAIRE

    Mary Breheny; Christine Stephens

    2011-01-01

    Attempts to understand difficult family relationships have ignored the inextricable links between positive and negative relationships. Narrative analysis provides insight into complex relationships within social context. We analysed interviews with older people in New Zealand using levels of narrativity to reveal the negotiations required to manage personal identity at the intersection of competing public narratives. Participants and interviewers used public narratives of family life that rei...

  14. 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

  15. Frequent side chain methyl carbon-oxygen hydrogen bonding in proteins revealed by computational and stereochemical analysis of neutron structures.

    Science.gov (United States)

    Yesselman, Joseph D; Horowitz, Scott; Brooks, Charles L; Trievel, Raymond C

    2015-03-01

    The propensity of backbone Cα atoms to engage in carbon-oxygen (CH · · · O) hydrogen bonding is well-appreciated in protein structure, but side chain CH · · · O hydrogen bonding remains largely uncharacterized. The extent to which side chain methyl groups in proteins participate in CH · · · O hydrogen bonding is examined through a survey of neutron crystal structures, quantum chemistry calculations, and molecular dynamics simulations. Using these approaches, methyl groups were observed to form stabilizing CH · · · O hydrogen bonds within protein structure that are maintained through protein dynamics and participate in correlated motion. Collectively, these findings illustrate that side chain methyl CH · · · O hydrogen bonding contributes to the energetics of protein structure and folding. © 2014 Wiley Periodicals, Inc.

  16. Survival analysis of banding and bonding molar tubes in adult patients over a 12-month period: a split-mouth randomized clinical trial

    Directory of Open Access Journals (Sweden)

    Valéria Jacques OEIRAS

    Full Text Available Abstract: This split-mouth randomized clinical trial aimed to compare the survival rate of bonding and banding molar tubes in adult orthodontic patients. Eligibility criteria included adults (aged >18 years, no active caries, restorations, or fractures in the upper and lower molars. The main outcome was any type of first-time failure in molar tubes. A computer-generated randomization scheme was used in a 1:1 ratio. The survival rate was estimated for 32 adult patients, in whom a tube was bonded to a molar tooth using composite resin on one side and a band was cemented with glass ionomer onto the same tooth in the contralateral arch. A total of 59 banded and 59 bonded molars were followed up for 12 months. Blinding was not applicable. Survival analysis including Cox regression was used at p < 0.05. The survival rate of bonded molars was not statistically different from that of banded molars (log-rank test, p = 0.97. Hazard ratio (HR was 0.72 (95%CI, 0.38-1.31. Bonded upper molars yielded a survival rate of 81.25% (26 out of 32 compared to 71.87% (23 out of 32 for banded upper molars. The survival rate was 66.66% (18 out of 27 for banded lower molars and 59.25% for bonded lower molars (16 out of 27. The HR for lower vs. upper arch was 2.16 (95%CI, 1.18-3.98. No serious problem was observed other than gingivitis associated with plaque accumulation. In contrast to previous studies in young patients, in adults, bonding orthodontic tubes to molars is similar to molar banding. However, both procedures had a high failure rate in the lower arch.

  17. 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

  18. Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries

    Science.gov (United States)

    Klebe, Gerhard; Abraham, Ute

    1999-01-01

    Comparative molecular field analysis has been applied to a data set of thermolysin inhibitors. Fields expressed in terms of molecular similarity indices (CoMSIA) have been used instead of the usually applied Lennard-Jones- and Coulomb-type potentials (CoMFA). Five different properties, assumed to cover the major contributions responsible for ligand binding, have been considered: steric, electrostatic, hydrophobic, and hydrogen-bond donor or acceptor properties. The statistical evaluation of the field properties by PLS analysis reveals a similar predictive potential to CoMFA. However, significantly improved and easily interpretable contour maps are obtained. The features in these maps intuitively suggest where to modify a molecular structure in terms of physicochemical properties and functional groups in order to improve its binding affinity. They can also be interpreted with respect to the known structural protein environment of thermolysin. Most of the highlighted regions in the maps are mirrored by features in the surrounding environment required for binding. Using the derived correlation model, different members of a combinatorial library designed for thermolysin inhibition have been scored for affinity. The results obtained demonstrate the prediction power of the CoMSIA method.

  19. Database analysis of hydrogen bond patterns in phosphoric triamides completed with seven new compounds: a crystallographic and .sup.15./sup.N NMR study

    Czech Academy of Sciences Publication Activity Database

    Pourayoubi, M.; Toghraee, M.; Zhu, J.; Dušek, Michal; Bereciartua, P.J.; Eigner, Václav

    2014-01-01

    Roč. 16, č. 47 (2014), s. 10870-10887 ISSN 1466-8033 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : hydrogen bonds * phosphoric triamides * single crystal structure analysis Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.034, year: 2014

  20. 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

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

    Science.gov (United States)

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

    2009-01-01

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

  2. Morphological analysis of glass, carbon and glass/carbon fiber posts and bonding to self or dual-cured resin luting agents.

    Science.gov (United States)

    Spazzin, Aloísio Oro; de Moraes, Rafael Ratto; Cecchin, Doglas; Farina, Ana Paula; Carlini-Júnior, Bruno; Correr-Sobrinho, Lourenço

    2009-01-01

    The aim of this study was to evaluate the morphology of glass (GF), carbon (CF) and glass/carbon (G/CF) fiber posts and their bond strength to self or dual-cured resin luting agents. Morphological analysis of each post type was conducted under scanning electron microscopy (SEM). Bond strength was evaluated by microtensile test after bisecting the posts and re-bonding the two halves with the luting agents. Data were subjected to two-way ANOVA and Tukey's test (alpha=0.05). Failure modes were evaluated under optical microscopy and SEM. GF presented wider fibers and higher amount of matrix than CF, and G/CF presented carbon fibers surrounded by glass fibers, and both involved by matrix. For CF and GF, the dual-cured material presented significantly higher (p0.05), but higher than that of G/CF (p0.05) were detected, irrespective of the post type. For GF and G/CF, all failures were considered mixed, while a predominance of adhesive failures was detected for CF. The bonding between fiber posts and luting agents was affected by the type of fibers and polymerization mode of the cement. When no surface treatment of the post is performed, the bonding between glass fiber post and dual-cured agent seems to be more reliable.

  3. Payload Performance Analysis for a Reusable Two-Stage-to-Orbit Vehicle

    Science.gov (United States)

    Tartabini, Paul V.; Beaty, James R.; Lepsch, Roger A.; Gilbert, Michael G.

    2015-01-01

    This paper investigates a unique approach in the development of a reusable launch vehicle where, instead of designing the vehicle to be reusable from its inception, as was done for the Space Shuttle, an expendable two stage launch vehicle is evolved over time into a reusable launch vehicle. To accomplish this objective, each stage is made reusable by adding the systems necessary to perform functions such as thermal protection and landing, without significantly altering the primary subsystems and outer mold line of the original expendable vehicle. In addition, some of the propellant normally used for ascent is used instead for additional propulsive maneuvers after staging in order to return both stages to the launch site, keep loads within acceptable limits and perform a soft landing. This paper presents a performance analysis that was performed to investigate the feasibility of this approach by quantifying the reduction in payload capability of the original expendable launch vehicle after accounting for the mass additions, trajectory changes and increased propellant requirements necessary for reusability. Results show that it is feasible to return both stages to the launch site with a positive payload capability equal to approximately 50 percent of an equivalent expendable launch vehicle. Further discussion examines the ability to return a crew/cargo capsule to the launch site and presents technical challenges that would have to be overcome.

  4. Orbital transfer vehicle concept definition and system analysis study, 1985. Volume 5: Work breakdown structure and dictionary

    Science.gov (United States)

    Nelson, James H.; Callan, Daniel R.

    1985-01-01

    To establish consistency and visibility within the Orbital Transfer Vehicle (OTV) program, a preliminary work breakdown structure (WBS) and dictionary were developed. The dictionary contains definitions of terms to be used in conjunction with the WBS so that a clear understanding of the content of the hardware, function, and cost elements may be established. The OTV WBS matrix is a two-dimensional structure which shows the interrelationship of these dimensions: the hardware elements dimension and the phase and function dimension. The dimension of time cannot be shown graphically, but must be considered. Each cost entry varies with time so that it is necessary to know these cost values by year for budget planning and approval as well as for establishing cost streams for discounting purposes in the economic analysis. While a multiple dimensional approach may at first appear complex, it actually provides benefits which outweigh any concern. This structural interrelationship provides the capability to view and analyze the OTV costs from a number of different financial and management aspects. Cost may be summed by hardware groupings, phases, or functions. The WBS may be used in a number of dimensional or single listing format applications.

  5. 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

  6. Influence of light transmission through fiber posts: Quantitative analysis, microhardness, and on bond strength of a resin cement

    Directory of Open Access Journals (Sweden)

    Luís Fernando Dos Santos Alves Morgan

    2018-01-01

    Full Text Available Context: Light transmission (LT into deeper areas of the dentin root is limited. Aim: The aim of this study is to perform a quantitative investigation of the radial transmission of light (LT through different fiber posts and its influence on the Knoop hardness number (KHN and bond strength (BS of a dual-cure self-adhesive resin cement at 3 different depths. Materials and Methods: Four types of fiber posts (2 translucent and 2 conventional were used. LT and KHN analyses were performed in a specially designed matrix, which allowed measurements at 3 different depths. LT was measured using a volt-ampere meter while KHN tests were performed in a microhardness tester. For BS analysis, endodontically treated bovine roots were divided into 4 groups, each group receiving one type of post. After cementation, cross sections of the root were tested for resistance to displacement using a universal testing machine. Statistical Analysis Used: Statistical analysis was performed by using this ANOVA and Tukey's test. Results: For LT, translucent posts showed significantly higher values at all depths compared to the conventional ones. For all posts, LT decreased at the deeper depths. The KHN results showed no statistical differences among the different posts, regardless of depth. For BS, a translucent post showed the highest values, and comparative analyses between the different depths of posts also showed statistically significant differences while comparisons among the different depths of the same post showed no differences. Conclusions: LT depended on the type of post and on depth. The type of post did not significantly influence the cement KHN. A translucent post showed higher BS in pooled data.

  7. Inflammation of the Orbit

    Science.gov (United States)

    ... Glaucoma (Video) Macular Degeneration Additional Content Medical News Inflammation of the Orbit (Inflammatory Orbital Pseudotumor) By James ... Introduction to Eye Socket Disorders Cavernous Sinus Thrombosis Inflammation of the Orbit Orbital Cellulitis Preseptal Cellulitis Tumors ...

  8. Contributions of the Model of Modelling Diagram to the Learning of Ionic Bonding: Analysis of A Case Study

    Science.gov (United States)

    Mendonça, Paula Cristina Cardoso; Justi, Rosária

    2011-08-01

    Current proposals for science education recognise the importance of students' involvement in activities aimed at favouring the understanding of science as a human, dynamic and non-linear construct. Modelling-based teaching is one of the alternatives through which to address such issues. Modelling-based teaching activities for ionic bonding were introduced. This topic was chosen because of both the high incidence of students' alternative conceptions and its abstract nature, which justify the need for understanding complex models. The diagram Model of Modelling was used as a theoretical construct during the development of the teaching activities, which were implemented in a Brazilian medium level public school class (16-18 years old students). The data collected were the written material and models produced by the students, the content-knowledge tests, the video-recording of the lessons, and the observations and field notes of both the teacher and the researcher who observed the lessons. The analysis of such data enabled the production of case studies for each of the student groups. In this paper, we analyse one of the case studies, looking for evidence about the way that specific elements of the teaching strategy supported students' learning. It supported our belief in the use of the Model of Modelling diagram as a theoretical construct with which to develop and analyse modelling-based teaching activities.

  9. 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

  10. 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.

  11. Bond between smooth prestressing wires and concrete : finite element model and transfer length analysis for pretensioned concrete crossties.

    Science.gov (United States)

    2014-04-03

    Pretensioned concrete ties are increasingly employed in railroad high speed : and heavy haul applications. The bond between prestressing wires or strands and : concrete plays an important role in determining the transfer length of pretensioned : conc...

  12. 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.

  13. Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis.

    Science.gov (United States)

    Tyzack, Jonathan D; Williamson, Mark J; Torella, Rubben; Glen, Robert C

    2013-06-24

    Metabolism of xenobiotic and endogenous compounds is frequently complex, not completely elucidated, and therefore often ambiguous. The prediction of sites of metabolism (SoM) can be particularly helpful as a first step toward the identification of metabolites, a process especially relevant to drug discovery. This paper describes a reactivity approach for predicting SoM whereby reactivity is derived directly from the ground state ligand molecular orbital analysis, calculated using Density Functional Theory, using a novel implementation of the average local ionization energy. Thus each potential SoM is sampled in the context of the whole ligand, in contrast to other popular approaches where activation energies are calculated for a predefined database of molecular fragments and assigned to matching moieties in a query ligand. In addition, one of the first descriptions of molecular dynamics of cytochrome P450 (CYP) isoforms 3A4, 2D6, and 2C9 in their Compound I state is reported, and, from the representative protein structures obtained, an analysis and evaluation of various docking approaches using GOLD is performed. In particular, a covalent docking approach is described coupled with the modeling of important electrostatic interactions between CYP and ligand using spherical constraints. Combining the docking and reactivity results, obtained using standard functionality from common docking and quantum chemical applications, enables a SoM to be identified in the top 2 predictions for 75%, 80%, and 78% of the data sets for 3A4, 2D6, and 2C9, respectively, results that are accessible and competitive with other recently published prediction tools.

  14. On the origin of relativistic bond contraction

    International Nuclear Information System (INIS)

    Ziegler, T.; Snijders, J.G.; Baerends, E.J.

    1980-01-01

    The origin of the well-established relativistic bond contractions is investigated in the Au 2 , AuH and AuCl model systems. It is shown that, contrary to popular belief, this contraction is not caused ba relativistic orbital contractions. Rather it has to be ascribed to a relaxation of kinetic repulsion, which is quite independent of changes in the form of the orbitals. (orig.)

  15. Evaluation of stresses developed in different bracket-cement-enamel systems using finite element analysis with in vitro bond strength tests.

    Science.gov (United States)

    Elsaka, Shaymaa E; Hammad, Shaza M; Ibrahim, Noha F

    2014-04-16

    The purpose of this study was to determine the bond strength of different orthodontic bracket materials (ceramic, stainless steel, and titanium) as well as stresses developed in bracket-cement-enamel systems using finite element (FE) analysis. One hundred and thirty-five extracted human caries-free upper central incisors were divided into three groups (n = 45/group) according to the type of orthodontic bracket materials (stainless steel, ceramic, and titanium). Each group was further subdivided into three subgroups (n = 15/group) according to the bond strength test loading mode (shear short side, shear long side, and tensile). After debonding, the fractured specimen was examined, and the adhesive remnant index (ARI) was determined. FE analysis models analyzed the stress distribution within the cement and enamel. Bond strengths were analyzed using ANOVA and Tukey's test, and the ARI scores were analyzed using chi-square (χ2) test. Shear loading at the short side of the bracket resulted in the highest bond strength and lowest maximum principal stress both on cement and enamel compared with the other loading modes (P strength and lower maximum principal stress than metallic brackets (P strength and stresses developed both on cement and enamel.

  16. Disulfide bond assignment in human interleukin-7 by matrix-assisted laser desorption/ionization mass spectroscopy and site-directed cysteine to serine mutational analysis.

    Science.gov (United States)

    Cosenza, L; Sweeney, E; Murphy, J R

    1997-12-26

    Interleukin-7 (IL-7) is a proteinaceous biological response modifier that has a bioactive tertiary structure dependent on disulfide bond formation. Disulfide bond assignments in human (h)IL-7 are based upon the results of matrix-assisted laser desorption/ionization (MALDI) mass spectroscopy and Cys to Ser mutational analyses. A gene encoding the hIL-7 was synthesized incorporating Escherichia coli codon usage bias and was used to express biologically active protein as determined by stimulation of precursor B-cell proliferation. MALDI mass spectroscopic analysis of trypsin-digested hIL-7 was performed and compared with the anticipated results of a simulated tryptic digestion. Many of the anticipated hIL-7 tryptic fragments were detected including one with a molecular mass equivalent to the sum of two polypeptides linked through a disulfide bond formed from Cys residues (Cys3 and Cys142). Subsequently, Cys to Ser substitution mutational analyses were performed. A hIL-7 variant with all six Cys substituted with Ser was found to be biologically inactive (EC50 > 1 x 10(-7) M). In contrast, a family of single disulfide bond-forming variants of hIL-7 were constructed by reintroducing Cys pairs (Cys3-Cys142, Cys35-Cys130, and Cys48-Cys93), and each could stimulate cell proliferation with an EC50 of 4 x 10(-9), 2 x 10(-8), and 2 x 10(-9) M, respectively. In single disulfide bond-forming mutants of hIL-7, the ability to stimulate cell proliferation was abolished in the presence of 2 mM dithiothreitol. The results presented strongly suggest that only a single disulfide bond is required for hIL-7 to form a tertiary structure capable of stimulating precursor B-cell proliferation.

  17. 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).

  18. CDDIS_GNSS_products_orbit_rapid

    Data.gov (United States)

    National Aeronautics and Space Administration — Precise satellite orbits derived from analysis of Global Navigation Satellite System (GNSS) data. Analysis Centers (ACs) of the International GNSS Service (IGS)...

  19. CDDIS_GNSS_products_orbit_final

    Data.gov (United States)

    National Aeronautics and Space Administration — Precise satellite orbits derived from analysis of Global Navigation Satellite System (GNSS) data. Analysis Centers (ACs) of the International GNSS Service (IGS)...

  20. CDDIS_GNSS_products_orbit_realtime

    Data.gov (United States)

    National Aeronautics and Space Administration — Precise satellite orbits derived from analysis of Global Navigation Satellite System (GNSS) data. Analysis Centers (ACs) of the International GNSS Service (IGS)...

  1. CDDIS_GNSS_products_orbit_ultrarapid

    Data.gov (United States)

    National Aeronautics and Space Administration — Precise satellite orbits derived from analysis of Global Navigation Satellite System (GNSS) data. Analysis Centers (ACs) of the International GNSS Service (IGS)...

  2. Covalency in the f-element-chalcogen bond

    Energy Technology Data Exchange (ETDEWEB)

    Ingram, Kieran I.M. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom); Kaltsoyannis, Nikolas [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)], E-mail: n.kaltsoyannis@ucl.ac.uk; Gaunt, Andrew J.; Neu, Mary P. [Inorganic, Isotope and Actinide Chemistry (C-IIAC), Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2007-10-11

    The geometric and electronic structures of the title complexes have been studied using gradient corrected density functional theory. Excellent agreement is observed between computed r(M-E) and experimental values in analogous {sup i}Pr complexes. Natural charge analysis indicates that the M-E bond becomes less ionic in the order O>S>S> Te, and that this decrease is largest for U and smallest for La. Natural and Mulliken overlap populations suggest increasing M-E covalency as group 16 is descended, and also in the order Labonding, while that from La to Pu and U stems from larger 5f orbital involvement compared with 4f.

  3. 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).

  4. Orbital flower

    Science.gov (United States)

    Szucs-Csillik, Iharka

    2017-11-01

    The regularizing techniques known as Kustaanheimo-Stiefel (KS) transformation have investigated. It has proved that it is very useful in n-body simulations, where it helps to handle close encounters. This paper shows how the basic transformation is a starting point for a family of polynomial coupled function. This interpretation becomes simply on writing KS transformations in quaternion form, which also helps to derive concise expressions for regularized equations of motion. Even if the KS regularization method is more easy to use, it is interesting to encapsulate the KS transformation in a family of methods, which all conserve the KS transformations' properties. Further, an interesting point of view is considering, the orbital shapes of the restricted three-body problem (also regularized restricted three-body problem) for different initial conditions has compared with flower pattern.

  5. Aluminum-phosphorus triple bonds: Do substituents make Altbnd6 P synthetically accessible?

    Science.gov (United States)

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

    2017-10-01

    The effect of substitution on the potential energy surfaces of triple-bonded RAltbnd6 PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (C6H2-2,4,6-{CH(SiMe3)2}3), and Ar∗ (C6H3-2,6-(C6H2-2,4,6-i-Pr3)2)) compounds was investigated by using the theoretical methods (i.e., M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, B3LYP/LANL2DZ+dp, and CCSD(T)). The theoretical examinations reveal that all of the triple-bonded RAltbnd6 PR species prefer to adopt a bent form with a roughly perpendicular bond angle (∠ Al-P-R). In addition, the theoretical evidence demonstrates that only the bulkier substituents can efficiently stabilize the central Altbnd6 P triple bond. Moreover, the theoretical analyses (the natural bond orbital, the natural resonance theory, and the charge decomposition analysis) indicate that the bonding characters of the triply bonded RAltbnd6 PR molecules should be described as R‧Al

  6. Orbit Determination (OD) Error Analysis Results for the Triana Sun-Earth L1 Libration Point Mission and for the Fourier Kelvin Stellar Interferometer (FKSI) Sun-Earth L2 Libration Point Mission Concept

    Science.gov (United States)

    Marr, Greg C.

    2003-01-01

    The Triana spacecraft was designed to be launched by the Space Shuttle. The nominal Triana mission orbit will be a Sun-Earth L1 libration point orbit. Using the NASA Goddard Space Flight Center's Orbit Determination Error Analysis System (ODEAS), orbit determination (OD) error analysis results are presented for all phases of the Triana mission from the first correction maneuver through approximately launch plus 6 months. Results are also presented for the science data collection phase of the Fourier Kelvin Stellar Interferometer Sun-Earth L2 libration point mission concept with momentum unloading thrust perturbations during the tracking arc. The Triana analysis includes extensive analysis of an initial short arc orbit determination solution and results using both Deep Space Network (DSN) and commercial Universal Space Network (USN) statistics. These results could be utilized in support of future Sun-Earth libration point missions.

  7. Extended analysis of satellite structures in particle induced X-ray emission spectra using molecular orbital calculations

    Science.gov (United States)

    Uda, U.

    Methods for estimating intensity distributions of X-ray satellite spectra induced by accelerated ions with energies of a few McVlamu are reviewed, where the orbitals responsible for X-ray emission are written in the molecular frame, not in the atomic frame. The ionization cross section is written here in the frame of the direct Coulomb interaction and the shake process. The following two factors are taken into account: (1) changes in the number of orbital electrons due to molecular orbital formation and (2) deviation of the number of electric charges on the projectile ion from the nuclear charge Z. Here the semiclassical approximation (SCA) has been used to calculate the Coulomb interaction between the projectile ion and the orbital electrons. In order to estimate the intensity of X-rays emitted from multiply ionized states changes in the fluorescence yield from the yield of isolated atoms caused by resonant orbital rearrangement (ROR), were also taken into account. Furthermore the energy loss of the projectile ions and absorption of emitted X-rays in the material were taken into account. The agreement between the calculated and the observed X-ray satellite intensities is satisfactory when we use all the correction terms mentioned above.

  8. Analysis of a Simulated Optical GSO Survey Observation for the Effective Maintenance of the Catalogued Satellites and the Orbit Determination Strategy

    Directory of Open Access Journals (Sweden)

    Jin Choi

    2015-09-01

    Full Text Available A strategy is needed for a regional survey of geosynchronous orbits (GSOs to monitor known space objects and detect uncataloged space objects. On the basis of the Inter-Agency Debris Committee’s recommendation regarding the protected region of geosynchronous Earth orbit (GEO, target satellites with perigee and apogee of GEO ± 200 km and various inclinations are selected for analysis. The status of the GSO region was analyzed using the satellite distribution based on the orbital characteristics in publicly available two-line element data. Natural perturbation effects cause inactive satellites to drift to two stable longitudinal points. Active satellites usually maintain the designed positions as a result of regular or irregular maneuver operations against their natural drift. To analyze the detection rate of a single optical telescope, 152 out of 412 active satellites and 135 out of 288 inactive satellites in the GSO region were selected on the basis of their visibility at the observation site in Daejeon, Korea. By using various vertical view ranges and various numbers of observations of the GSO region, the detection efficiencies were analyzed for a single night, and the numbers of follow-up observations were determined. The orbital estimation accuracies were also checked using the arc length and number of observed data points to maintain the GSO satellite catalog.

  9. Comparative analysis of the orbital structure for non–cuspy and cuspy triaxial models of galaxies using different expansions of the gravitational potential

    Directory of Open Access Journals (Sweden)

    Hugo D. Navone

    2013-08-01

    Full Text Available One way to create models of elliptical galaxies is to start from a system of particles with a suitable distribution and to follow its evolution with an N-body code until it reaches equilibrium. In previous works we used the code of L.A. Aguilar to generate non-cuspy and cuspy models, the latter giving a better representation of elliptical galaxies. However, the method proposed by Hernquist and Ostriker is more suitable for the cases with central cusps, because it uses an expansion of the potential in radial functions that already reflects the cuspy character. Here we consider two models, one non-cuspy and another cuspy, obtained with the method of Aguilar and whose potentials we now fit with the Hernquist and Ostriker expansion. We obtained the corresponding variational equations and we used them to determine the Lyapunov exponents of orbits already investigated with the method of Aguilar and to separate the chaotic ones. We classified the regular orbits through the analysis of their orbital frequencies. Here we present a comparison of the results obtained with the two methods for both types of orbits.

  10. 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.

  11. 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’.

  12. 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

  13. Plasmablastic lymphoma mimicking orbital cellulitis

    Science.gov (United States)

    Merkx, Matthias A. W.; Weijs, Willem L. J.; Gerlach, Niek L.; Bergé, Stefaan J.

    2008-01-01

    Introduction Orbital cellulitis is an uncommon, potentially devastating condition that, when not promptly and adequately treated, can lead to serious sequelae. The presenting clinical signs are proptosis, swelling, ophthalmoplegia, pain and redness of the peri-orbital tissues. A number of cases have been reported in which these symptoms have been mistakenly interpreted as being secondary to an orbital infection whilst, in fact, other pathology was present. Discussion We add another case in which, on clinical grounds and after radiological assessment and laboratory tests, a working diagnosis of orbital cellulitis of the left eye was made. It was only after histopathological analysis of a soft tissue specimen from the maxillary sinus that a diagnosis of an AIDS-related plasmablastic lymphoma was made. The patient was referred to the department of haematology where chemotherapeutic treatment for the lymphoma and the HIV infection was started. This case report adds another differential diagnosis of orbital cellulitis to the existing literature. PMID:18597126

  14. 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.

  15. 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.

  16. Understanding Bonds - Denmark

    DEFF Research Database (Denmark)

    Rimmer, Nina Røhr

    2016-01-01

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

  17. 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

    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...

  18. Anatomy of Bond Formation: Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space

    Czech Academy of Sciences Publication Activity Database

    Cooper, D.L.; Ponec, Robert

    2009-01-01

    Roč. 109, č. 11 (2009), s. 2383-2392 ISSN 0020-7608 R&D Projects: GA AV ČR IAA4072403 Institutional research plan: CEZ:AV0Z40720504 Keywords : momentum space * domain averaged fermi holes * bond formation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.315, year: 2009

  19. 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

  20. Fitting the pieces of the puzzle: the δ bond.

    Science.gov (United States)

    Falvello, Larry R; Foxman, Bruce M; Murillo, Carlos A

    2014-09-15

    The development of our understanding of the δ bond and its role in quadruple metal-metal bonding is described in terms of the conceptual advances and experimental and theoretical results achieved through a 50-year period beginning with the seminal report by Cotton and co-workers in 1964. The work behind the original discovery is described, along with the qualitative orbital description of the components of the quadruple bond. The effect of torsion about the metal-metal axis on the metal-metal bond length is described, together with the conclusion that this accords with a progressive loss of the δ component of the metal-metal bond. The important role of photoelectron spectroscopy in characterizing the loss of electrons from the metal-metal bonding orbitals is reviewed, as are the electron paramagnetic resonance results that establish that unpaired electrons, when present, populate metal-based orbitals. Other important results are described: destabilization of the metal-metal bond to produce strong reducing agents, exceptions to the expected orbital ordering, and the use of chiroptical properties to reveal additional information about the electronic structure of the metal-metal bond.

  1. 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.

  2. 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.

  3. Spin-Orbit Dimers and Noncollinear Phases in d1 Cubic Double Perovskites

    Science.gov (United States)

    Romhányi, Judit; Balents, Leon; Jackeli, George

    2017-05-01

    We formulate and study a spin-orbital model for a family of cubic double perovskites with d1 ions occupying a frustrated fcc sublattice. A variational approach and a complementary analytical analysis reveal a rich variety of phases emerging from the interplay of Hund's rule and spin-orbit coupling. The phase digram includes noncollinear ordered states, with or without a net moment, and, remarkably, a large window of a nonmagnetic disordered spin-orbit dimer phase. The present theory uncovers the physical origin of the unusual amorphous valence bond state experimentally suggested for Ba2B Mo O6 (B =Y , Lu) and predicts possible ordered patterns in Ba2B Os O6 (B =Na , Li) compounds.

  4. Tensile bond strength of Er,Cr:YSGG laser-irradiated human dentin and analysis of dentin-resin interface.

    Science.gov (United States)

    Lee, Bor-Shiunn; Lin, Po-Yen; Chen, Min-Huey; Hsieh, Tseng-Ting; Lin, Chun-Pin; Lai, Juin-Yih; Lan, Wan-Hong

    2007-05-01

    As the bond strength of composite resin to Er,Cr:YSGG laser-irradiated dentin has not yet been evaluated, the objectives of this study were to investigate the tensile bond strength and to analyze the resin-dentin interface among bur-cut/acid-etched, Er,Cr:YSGG laser-ablated/acid-etched and Er,Cr:YSGG laser-ablated human dentin. Crown dentin disks prepared from extracted human third permanent molars were used for the observation of surface morphological changes by scanning electron microscope (SEM). The laser energy parameters were 3.5 W and 20 Hz with water spray (air pressure level, 80%; water pressure level, maximum level). Another group of crown dentin disks were prepared for composite resin restoration and observation of resin-dentin bond interface after demineralization in 6N hydrochloric acid (HCl) for 1 min and deproteinization in 1% sodium hypochlorite solution (NaOCl) for 10 min. The tensile bond strengths of the three groups were measured by a universal testing machine at a crosshead speed of 0.5 mm/min. Fracture types at the dentin-resin interface were analyzed using the digital stereoscopic microscope and fractured surfaces of the debonded specimens were examined by SEM. All three groups showed that the treated surfaces were free of dentin debris and smear layer. The peritubular dentin protruded from the surrounding intertubular dentin after laser irradiation. The dentin-resin interface treated with Er,Cr:YSGG laser irradiation and acid etching demonstrated numerous resin tags converging into a bulge and then diverging again. The length of resin tags was greater than 100 microm. The tensile bond strengths of bur-cut/acid-etched, laser-ablated/acid-etched and laser-ablated human dentin were 5.37+/-1.51, 5.17+/-1.41 and 3.29+/-0.86 MPa, respectively. No statistical significance was found between the bur-cut/acid-etched and laser-ablated/acid-etched groups. The predominant fracture modes of bur-cut/acid-etched, laser-ablated/acid-etched and laser

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Small Mercury Relativity Orbiter

    Science.gov (United States)

    Bender, Peter L.; Vincent, Mark A.

    1989-01-01

    The accuracy of solar system tests of gravitational theory could be very much improved by range and Doppler measurements to a Small Mercury Relativity Orbiter. A nearly circular orbit at roughly 2400 km altitude is assumed in order to minimize problems with orbit determination and thermal radiation from the surface. The spacecraft is spin-stabilized and has a 30 cm diameter de-spun antenna. With K-band and X-band ranging systems using a 50 MHz offset sidetone at K-band, a range accuracy of 3 cm appears to be realistically achievable. The estimated spacecraft mass is 50 kg. A consider-covariance analysis was performed to determine how well the Earth-Mercury distance as a function of time could be determined with such a Relativity Orbiter. The minimum data set is assumed to be 40 independent 8-hour arcs of tracking data at selected times during a two year period. The gravity field of Mercury up through degree and order 10 is solved for, along with the initial conditions for each arc and the Earth-Mercury distance at the center of each arc. The considered parameters include the gravity field parameters of degree 11 and 12 plus the tracking station coordinates, the tropospheric delay, and two parameters in a crude radiation pressure model. The conclusion is that the Earth-Mercury distance can be determined to 6 cm accuracy or better. From a modified worst-case analysis, this would lead to roughly 2 orders of magnitude improvement in the knowledge of the precession of perihelion, the relativistic time delay, and the possible change in the gravitational constant with time.

  11. 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.

  12. F-111 Adhesive Bonded Repairs Assessment Program - Progress Report 2: Analysis of FM300-2K Repairs

    Science.gov (United States)

    2015-01-01

    Failure surface of a requalification wedge test a b c e d f UNCLASSIFIED DSTO-TR-3088 UNCLASSIFIED 26 When stub 271-12B was examined in more...to DSTO for technician requalification purposes was examined as reference. Technicians who are required to perform bonded repairs on aircraft are...certification and requalification tool is called the Wedge Test. Full details of the materials used, surface preparation procedure, and adhesive cure

  13. 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.

  14. Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, Karl A.

    1997-01-01

    , and the vibrational frequency as 997 cm(-1). The chemical bond in the (3) Sigma(-) electronic ground state has triple bond character due to the formation of delocalized bonding rr and a orbitals. The chemical bond in the MoC molecule is polar with charge transfer from Mo to C, giving rise to a dipole moment of 6.15 D...

  15. 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...

  16. Microtensile bond strength analysis of adhesive systems to Er:YAG and Er,Cr:YSGG laser-treated dentin.

    Science.gov (United States)

    Ramos, Thaysa Monteiro; Ramos-Oliveira, Thayanne Monteiro; Moretto, Simone Gonçalves; de Freitas, Patricia Moreira; Esteves-Oliveira, Marcella; de Paula Eduardo, Carlos

    2014-03-01

    The aim of this in vitro study was to evaluate the effect of different surface treatments (control, diamond bur, erbium-doped yttrium aluminum garnet (Er:YAG) laser, and erbium, chromium:yttrium-scandium-gallium-garnet (Er,Cr:YSGG) laser) on sound dentin surface morphology and on microtensile bond strength (μTBS). Sixteen dentin fragments were randomly divided into four groups (n = 4), and different surface treatments were analyzed by scanning electron microscopy. Ninety-six third molars were randomly divided into eight groups (n = 12) according to type of surface treatment and adhesive system: G1 = Control + Clearfil SE Bond (SE); G2 = Control + Single Bond (SB); G3 = diamond bur (DB) + SE; G4 = DB + SB, G5 = Er:YAG laser (2.94 μm, 60 mJ, 2 Hz, 0.12 W, 19.3 J/cm(2)) + SE; G6 = Er:YAG + SB, G7 = Er,Cr:YSGG laser (2.78 μm, 50 mJ, 30 Hz, 1.5 W, 4.5 J/cm(2)) + SE; and G8 = Er,Cr:YSGG + SB. Composite blocks were bonded to the samples, and after 24-h storage in distilled/deionized water (37 °C), stick-shaped samples were obtained and submitted to μTBS test. Bond strength values (in megapascal) were analyzed by two-way ANOVA and Tukey tests (α = 0.05). G1 (54.69 ± 7.8 MPa) showed the highest mean, which was statistically significantly higher than all the other groups (p systems did not differ statistically from each other. Based on the irradiation parameters considered in this study, it can be concluded that Er:YAG and Er,Cr:YSGG irradiation presented lower values than the control group; however, their association with self-etching adhesive does not have a significantly negative effect on sound dentin (μTBS values of >20 MPa).

  17. 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

  18. 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.

  19. 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, ...

  20. 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.

  1. The impact of IgG-4-ROD on the diagnosis of orbital tumors: A retrospective analysis.

    Science.gov (United States)

    Andron, Aleza; Hostovsky, Avner; Nair, Akshay Gopinathan; Sagiv, Oded; Schiby, Ginette; Simon, Guy Ben-

    2017-12-01

    This study was to determine the prevalence of immunoglobulin G4 (IgG4)-related orbital disease (IgG4-ROD) among patients who have previously undergone biopsy and were diagnosed to have idiopathic orbital inflammatory disease (IOID) or orbital lymphoproliferative disease (OLD), namely, lymphoma and benign reactive lymphoid hyperplasia (BRLH). This is a retrospective cross-sectional study. The charts and slides of all patients who underwent biopsies and were histopathologically diagnosed to have either IOID or OLD were reviewed. Demographics, clinical features, initial histopathological diagnoses, treatment received, and final outcome were noted. Using the diagnostic criteria for diagnosis for IgG4 disease, those cases that would classify as "possible IgG4-related disease (IgG4-RD)" were reviewed, reclassified, and reassigned a diagnosis of IgG4-ROD. We reviewed 105 patients' clinical charts. Of these 105 patients, upon reviewing the histopathology, 18 (17.15%) patients were found to fit the diagnostic criteria for possible IgG4-ROD. Of these 18 patients who were now reassigned the diagnosis of IgG4-ROD, the most common previous histopathological diagnosis was found to be IOID, for eight patients (44%), then BRLH, which was noted in five patients (27.8%), followed by lymphoma, which was noted in two patients (11.1%). Previously diagnosed cases of IOID and OLD were found to fulfill the criteria for IgG4-ROD. Given the advent of recent diagnostic and histopathological techniques, all cases of suspected IOID and OLD should be screened for IgG4-ROD and all previously diagnosed cases must be closely followed up, given the systemic implication of IgG4-RD. Histopathological reassessment of previously diagnosed cases may be considered.

  2. Solid Propulsion De-Orbiting and Re-Orbiting

    Science.gov (United States)

    Schonenborg, R. A. C.; Schoyer, H. F. R.

    2009-03-01

    With many "innovative" de-orbit systems (e.g. tethers, aero breaking, etc.) and with natural de-orbit, the place of impact of unburned spacecraft debris on Earth can not be determined accurately. The idea that satellites burn up completely upon re-entry is a common misunderstanding. To the best of our knowledge only rocket motors are capable of delivering an impulse that is high enough, to conduct a de-orbit procedure swiftly, hence to de-orbit at a specific moment that allows to predict the impact point of unburned spacecraft debris accurately in remote areas. In addition, swift de-orbiting will reduce the on-orbit time of the 'dead' satellite, which reduces the chance of the dead satellite being hit by other dead or active satellites, while spiralling down to Earth during a slow, 25 year, or more, natural de-orbit process. Furthermore the reduced on-orbit time reduces the chance that spacecraft batteries, propellant tanks or other components blow up and also reduces the time that the object requires tracking from Earth.The use of solid propellant for the de-orbiting of spacecraft is feasible. The main advantages of a solid propellant based system are the relatively high thrust and the facts that the system can be made autonomous quite easily and that the system can be very reliable. The latter is especially desirable when one wants to de-orbit old or 'dead' satellites that might not be able to rely anymore on their primary systems. The disadvantage however, is the addition of an extra system to the spacecraft as well as a (small) mass penalty. [1]This paper describes the above mentioned system and shows as well, why such a system can also be used to re-orbit spacecraft in GEO, at the end of their life to a graveyard orbit.Additionally the system is theoretically compared to an existing system, of which performance data is available.A swift market analysis is performed as well.

  3. Preliminary Entry Trajectory for 1st Orbital Flight Test (OFT). Space Shuttle Engineering and Operations Support, Engineering Systems Analysis

    Science.gov (United States)

    Frohme, K. R.

    1975-01-01

    A preliminary trajectory from entry interface to terminal area energy management interface for the first orbital flight test is presented based on information in the Strawman master flight test assignments document Reference A. The enclosed point-mass trajectory may be utilized for preliminary purposes, meeting the requirements of this document. The trajectory was derived utilizing the January 1975 analytic drag control guidance, the latest thermal protection subsystem model information from NASA ES and December 1974 Aerodynamics for a mid center-of-gravity location.

  4. X hydrogen bonds

    Indian Academy of Sciences (India)

    sigma electrons, can be hydrogen bond acceptors.11–14. The recent IUPAC report and recommendation on hydro gen bond have recognised the diverse nature of hydro- gen bond donors and acceptors.13,14. Unlike methane, hydrogen bonding by higher alkanes has not received much attention. One of the earlier works.

  5. Geostationary orbit capacity study

    Science.gov (United States)

    Hansell, P. S.; Norris, P.; Walton, R.

    1982-04-01

    Factors influencing the communications satellite capacity of the geostationary orbit were analyzed to derive an interference model of the orbit environment. Comparison of the total orbit arc length required by each proposed planning method or by using different technology developments indicates that the orbit arc of most interest to Western Europe will not be saturated by the year 2000. The orbit arc occupied in the year 2000 by the satellites in the West European arc of interest can be approximately halved by using digital modulation techniques for TV program transfers which use FM at present, or by adopting an orbital planning method which assigns FM TV services to predefined orbit or spectrum segments.

  6. 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

  7. Adhesive wafer bonding

    Science.gov (United States)

    Niklaus, F.; Stemme, G.; Lu, J.-Q.; Gutmann, R. J.

    2006-02-01

    Wafer bonding with intermediate polymer adhesives is an important fabrication technique for advanced microelectronic and microelectromechanical systems, such as three-dimensional integrated circuits, advanced packaging, and microfluidics. In adhesive wafer bonding, the polymer adhesive bears the forces involved to hold the surfaces together. The main advantages of adhesive wafer bonding include the insensitivity to surface topography, the low bonding temperatures, the compatibility with standard integrated circuit wafer processing, and the ability to join different types of wafers. Compared to alternative wafer bonding techniques, adhesive wafer bonding is simple, robust, and low cost. This article reviews the state-of-the-art polymer adhesive wafer bonding technologies, materials, and applications.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Analysis of the Lunar Gravity Field by Using GL0660B Model and Its Effect on Lunar Satellite Orbit

    Directory of Open Access Journals (Sweden)

    HUANG Kunxue

    2016-07-01

    Full Text Available The lunar gravity field provides a way to research moon's evolution and probes the interior structure of the moon. It is an important factor influencing the lunar satellite precise orbit determination as well. The new lunar gravity model GL0660B from GRAIL mission dramatically improves the gravity spectrum and spectral ranges. Using the model GL0660B, it can be computed that the corresponding degree-wise RMS and correlation of topography, with which the quality of model GL0660B can be analyzed. Then different characters of the lunar gravity field comparing with other lunar gravity fields are analyzed. Besides, gravity anomaly distribution figures at different height of the models are given, and the character and difference of the lunar gravity models at different height are compared. In addition, lunar satellite orbit revolutionary at different height are modeled by GEODYN. The result shows that the trend of lunar satellite eccentricity changes is a complex and long cycle of change trend. It is different affected by the perturbation of the mascons of different height, which causes different changes of apolune, perilune and eccentricity.

  13. 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.

  14. Importance of energy level matching for bonding in Th(3+)-Am(3+) actinide metallocene amidinates, (C(5)Me(5))(2)[(i)PrNC(Me)N(i)Pr]An.

    Science.gov (United States)

    Walensky, Justin R; Martin, Richard L; Ziller, Joseph W; Evans, William J

    2010-11-01

    The synthesis of a rare trivalent Th(3+) complex, (C(5)Me(5))(2)[(i)PrNC(Me)N(i)Pr]Th, initiated a density functional theory analysis on the electronic and molecular structures of trivalent actinide complexes of this type for An = Th, Pa, U, Np, Pu, and Am. While the 6d orbital is found to accommodate the unpaired spin in the Th(3+) species, the next member of the series, Pa, is characterized by an f(2) ground state, and later actinides successively fill the 5f shell. In this report, we principally examine the evolution of the bonding as one advances along the actinide row. We find that the early actinides (Pa-Np) are characterized by localized f orbitals and essentially ionic bonding, whereas the f orbitals in the later members of the series (Pu, Am) exhibit significant interaction and spin delocalization into the carbon- and nitrogen-based ligand orbitals. This is perhaps counter-intuitive since the f orbital radius and hence metal-ligand overlap decreases with increasing Z, but this trend is counter-acted by the fact that the actinide contraction also leads to a stabilization of the f orbital manifold that leads to a near degeneracy between the An 5f and cyclopentadienyl π-orbitals for Pu and Am, causing a significant orbital interaction.

  15. A computational study on structure, stability and bonding in Noble ...

    Indian Academy of Sciences (India)

    ... of Kr-Rn bound analogues at 298 K. Natural population analysis along with the computation of Wiberg bond indices, and electron density analyses provide insights into the nature of the Ng-M bonds. The Ng-M bonds can be represented as partial covalent bonds as supported by the different electron density descriptors.

  16. 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.

  17. 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.

  18. Molecular structure, heteronuclear resonance assisted hydrogen bond analysis, chemical reactivity and first hyperpolarizability of a novel ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate: a combined DFT and AIM approach.

    Science.gov (United States)

    Singh, R N; Kumar, Amit; Tiwari, R K; Rawat, Poonam; Baboo, Vikas; Verma, Divya

    2012-06-15

    A new ethyl-4-{[(2,4-dinitrophenyl)-hydrazono]-ethyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate (EDPHEDPC) has been synthesized and characterized by FT-IR, (1)H NMR, UV-vis, DART-Mass spectroscopy and elemental analysis. Quantum chemical calculations have been performed by DFT level of theory using B3LYP functional and 6-31G(d,p) as basis set. The (1)H NMR chemical shifts are calculated using gauge including atomic orbitals (GIAO) approach in DMSO as solvent. The time dependent density functional theory (TD-DFT) is used to find the various electronic transitions and their nature within molecule. A combined theoretical and experimental wavenumber analysis confirms the existence of dimer. Topological parameters such as electron density (ρ(BCP)), Laplacian of electron density (nabla(2)ρ(BCP)), kinetic electron energy density (G(BCP)), potential electron density (V(BCP)) and the total electron energy density (H(BCP)) at bond critical points (BCP) have been analyzed by Bader's 'Atoms in molecules' AIM theory in detail. The intermolecular hydrogen bond energy of dimer is calculated as -12.51 kcal/mol using AIM calculations. AIM ellipticity analysis is carried out to confirm the presence of resonance assisted intra and intermolecular hydrogen bonds in dimer. The calculated thermodynamic parameters show that reaction is exothermic and non-spontaneous at room temperature. The local reactivity descriptors such as Fukui functions (f(k)(+), f(k)(-)), local softnesses (s(k)(-), s(k)(+)) and electrophilicity indices (ω(k)(+), ω(k)(-)) analyses are performed to determine the reactive sites within molecule. Nonlinear optical (NLO) behavior of title compound is investigated by the computed value of first hyperpolarizability (β(0)). Copyright © 2012 Elsevier B.V. All rights reserved.

  19. 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...

  20. 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.

  1. 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

  2. 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.

  3. Orbit Determination Toolbox

    Science.gov (United States)

    Carpenter, James R.; Berry, Kevin; Gregpru. Late; Speckman, Keith; Hur-Diaz, Sun; Surka, Derek; Gaylor, Dave

    2010-01-01

    The Orbit Determination Toolbox is an orbit determination (OD) analysis tool based on MATLAB and Java that provides a flexible way to do early mission analysis. The toolbox is primarily intended for advanced mission analysis such as might be performed in concept exploration, proposal, early design phase, or rapid design center environments. The emphasis is on flexibility, but it has enough fidelity to produce credible results. Insight into all flight dynamics source code is provided. MATLAB is the primary user interface and is used for piecing together measurement and dynamic models. The Java Astrodynamics Toolbox is used as an engine for things that might be slow or inefficient in MATLAB, such as high-fidelity trajectory propagation, lunar and planetary ephemeris look-ups, precession, nutation, polar motion calculations, ephemeris file parsing, and the like. The primary analysis functions are sequential filter/smoother and batch least-squares commands that incorporate Monte-Carlo data simulation, linear covariance analysis, measurement processing, and plotting capabilities at the generic level. These functions have a user interface that is based on that of the MATLAB ODE suite. To perform a specific analysis, users write MATLAB functions that implement truth and design system models. The user provides his or her models as inputs to the filter commands. The software provides a capability to publish and subscribe to a software bus that is compliant with the NASA Goddard Mission Services Evolution Center (GMSEC) standards, to exchange data with other flight dynamics tools to simplify the flight dynamics design cycle. Using the publish and subscribe approach allows for analysts in a rapid design center environment to seamlessly incorporate changes in spacecraft and mission design into navigation analysis and vice versa.

  4. 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.

  5. 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.

  6. 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.

  7. Bonding and interaction of molecules with surfaces

    International Nuclear Information System (INIS)

    Ellis, D.E.

    1988-01-01

    In this lecture it is intended to discuss some general features of bonding and interaction of molecules with surfaces. The geometry of surface complexes is sufficiently difficult and the interaction mechanisms are sufficiently subtle. That all possible theoretical models need to be exploited such as: i) Semiempirical - including Huckel molecular orbital theory; ii)first principles including self-consistent-field Hartree-Fock and Local Density approaches; iii)explicitly correlated, including C.I., Generalized Valence Bond, Coupled Cluster Perturbation Theory and Many Body Perturbation Theory. (A.C.A.S.) [pt

  8. Symmetry in bonding and spectra an introduction

    CERN Document Server

    Douglas, Bodie E

    1985-01-01

    Many courses dealing with the material in this text are called ""Applications of Group Theory."" Emphasizing the central role and primary importance of symmetry in the applications, Symmetry in Bonding and Spectra enables students to handle applications, particularly applications to chemical bonding and spectroscopy. It contains the essential background in vectors and matrices for the applications, along with concise reviews of simple molecular orbital theory, ligand field theory, and treatments of molecular shapes, as well as some quantum mechanics. Solved examples in the text illustra

  9. Structural analysis of an intact monoclonal antibody by online electrochemical reduction of disulfide bonds and Fourier transform ion cyclotron resonance mass spectrometry.

    Science.gov (United States)

    Nicolardi, Simone; Deelder, André M; Palmblad, Magnus; van der Burgt, Yuri E M

    2014-06-03

    Structural confirmation and quality control of recombinant monoclonal antibodies (mAbs) by top-down mass spectrometry is still challenging due to the size of the proteins, disulfide content, and post-translational modifications such as glycosylation. In this study we have applied electrochemistry (EC) to overcome disulfide bridge complexity in top-down analysis of mAbs. To this end, an electrochemical cell was coupled directly to an electrospray ionization (ESI) source and a Fourier transform ion cyclotron resonance (FTICR) mass spectrometer (MS) equipped with a 15 T magnet. By performing online EC-assisted reduction of interchain disulfide bonds in an intact mAb, the released light chains could be selected for tandem mass spectrometry (MS/MS) analysis without interference from heavy-chain fragments. Moreover, the acquisition of full MS scans under denaturing conditions allowed profiling of all abundant mAb glycoforms. Ultrahigh-resolution FTICR-MS measurements provided fully resolved isotopic distributions of intact mAb and enabled the identification of the most abundant adducts and other interfering species. Furthermore, it was found that reduction of interchain disulfide bonds occurs in the ESI source dependent on capillary voltage and solvent composition. This phenomenon was systematically evaluated and compared with the results obtained from reduction in the electrochemical cell.

  10. Osteoinductive potential and bone-bonding ability of ProRoot MTA, MTA Plus and Biodentine in rabbit intramedullary model: Microchemical characterization and histological analysis.

    Science.gov (United States)

    Gandolfi, M G; Iezzi, G; Piattelli, A; Prati, C; Scarano, A

    2017-05-01

    To study the in vivo osteoinductive potential, bone-bonding ability (bioactivity) and bone biomineralization of current hydraulic calcium silicate cements used as graft materials and placed in contact with medullary bone. ProRoot MTA, MTA Plus and Biodentine were used to fill surgical bone defects (2-mm diameter through the entire cortical thickness to reach the medullary bone) in the tibia of mature male rabbits. Tibiae were retrieved after 30days and submitted to histological analysis and microchemical characterization using Optical Microscopy (OM) and Environmental Scanning Electron Microscopy with Energy Dispersive X-ray analysis (ESEM-EDX). Bone neoformation and histomorphometric evaluations, degree of mineralization (by Ca/P, Ca/N and P/N ratios) and the diffusion of material elements were studied. Bone neoformation was observed in response to all materials. No sign of necrosis were found on the walls of the pre-existing cortical bone. No osteoclasts and no formation of fibrous tissue were evident. Sign of angiogenesis were present. EDX (element content, line profile and element mapping) showed the increase in Ca and P and decrease in C, S and N from the mature bone towards the mineralizing interface. Ca/P, Ca/N and P/N ratios showed differences in the degree of mineralization/maturation stage of bone. MTA Plus and ProRoot MTA exhibited close contact with the pre-existing bone and good bone-bonding with neoformed bone juxtaposed on the medullary side of the materials without interposed connective tissue or resorption lacunae or gaps. The materials showed a dense appearance with 100% of residual materials and no colonization by fluids and cells. No migration of Bi or Al material elements to the newly formed bone was found. Biodentine showed newly formed trabecular bone with marrow spaces and sparse traces of residual material (≈9%). The in vivo osteoinductive properties with dynamic biomineralization processes around these calcium silicate materials extruded

  11. [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.

  12. Analysis of the reactivities of protein C-H bonds to H atom abstraction by OH radical.

    Science.gov (United States)

    Scheiner, Steve; Kar, Tapas

    2010-11-24

    Ab initio and density functional theory calculations are used to monitor the process wherein a OH· radical is allowed to approach the various CH groups of a Leu dipeptide, with its CH(2)CH(CH(3))(2) side chain. After forming an encounter complex, the OH· abstracts the pertinent H atom, and the resulting HOH is then dissociated from the complex. The energy barriers for H· abstraction from the β, γ, and δ CH groups are all less than 8 kcal/mol, but a significantly higher barrier is computed for the C(α)H removal. This higher barrier is the result of the strong H-bonds formed in the encounter complex between the OH· and the NH and C═O groups of the peptide units that surround the C(α) atom. This low-energy complex represents a kinetic trap which raises the energy needed to surmount the ensuing H· transfer barrier.

  13. Intrinsic Local Constituents of Molecular Electronic Wave Functions.I. Exact Representation of the Density Matrix in Terms of Chemically Deformed and Oriented Atomic Minimal Basis Set Orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Joseph Ivanic; Gregory J. Atchity; Klaus Ruedenberg

    2007-02-12

    A coherent, intrinsic, basis-set-independent analysis is developed for the invariants of the first-order density matrix of an accurate molecular electronic wavefunction. From the hierarchical ordering of the natural orbitals, the zeroth-order orbital space is deduced, which generates the zeroth-order wavefunction, typically an MCSCF function in the full valence space. It is shown that intrinsically embedded in such wavefunctions are elements that are local in bond regions and elements that are local in atomic regions. Basis-set-independent methods are given that extract and exhibit the intrinsic bond orbitals and the intrinsic minimal-basis quasi-atomic orbitals in terms of which the wavefunction can be exactly constructed. The quasi-atomic orbitals are furthermore oriented by a basis-set independent method (viz. maximization of the sum of the fourth powers of all off-diagonal density matrix elements) so as to exhibit clearly the chemical interactions. The unbiased nature of the method allows for the adaptation of the localized and directed orbitals to changing geometries.

  14. Preseptal Cellulitis, Orbital Cellulitis, Orbital Abscess

    Directory of Open Access Journals (Sweden)

    Rana Altan Yaycıoğlu

    2012-12-01

    Full Text Available Patients with orbital infections present to our clinic usually with unilateral pain, hyperemia, and edema of the eyelids. The differentiation between preseptal and orbital cellulitis is utmost important in that the second requires hospitalization. Since in orbital cellulitis, the tissues posterior to the orbital septum are involved, signs such as conjunctival chemosis, limited eye movement, decreased vision, as well as afferent pupil defect secondary to optic nerve involvement may also be observed. Prompt intravenous antibiotic treatment should be started, and surgical drainage may be performed if patient shows failure to improve in 48 hours despite optimal management. Without treatment, the clinical course may progress to subperiosteal or orbital abscess, and even to cavernous sinus thrombosis. (Turk J Ophthalmol 2012; 42: Supplement 52-6

  15. 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.

  16. Solid-state Bonding of Superplastic Aluminum Alloy 7475 Sheet

    Science.gov (United States)

    Byun, T. D. S.; Vastava, R. B.

    1985-01-01

    Experimental works were carried out to study the feasibility of solid state bonding of superplastic aluminum 7475 sheet. Amount of deformation, bonding time, surface cleaning method and intermediate layer were the process parameters investigated. Other parameters, held constant by the superplastic forming condition which is required to obtain a concurrent solid state bonding, are bonding temperature, bonding pressure and atmosphere. Bond integrity was evaluated through metallographic examination, X-ray line scan analysis, SEM fractographic analysis and lap shear tests. The early results of the development program indicated that sound solid state bonding was accomplished for this high strength 7475 alloy with significant amounts of deformation. A thin intermediate layer of the soft 5052 aluminum alloy aided in achieving a solid state bonding by reducing the required amount of plastic deformation at the interface. Bond strength was substantially increased by a post bond heat treatment.

  17. Lunar Orbiter Photo Gallery

    Data.gov (United States)

    National Aeronautics and Space Administration — The Lunar Orbiter Photo Gallery is an extensive collection of over 2,600 high- and moderate-resolution photographs produced by all five of the Lunar Orbiter...

  18. ASC Champ Orbit Model

    DEFF Research Database (Denmark)

    Riis, Troels; Jørgensen, John Leif

    1999-01-01

    This documents describes a test of the implementation of the ASC orbit model for the Champ satellite.......This documents describes a test of the implementation of the ASC orbit model for the Champ satellite....

  19. Real time closed orbit correction system

    International Nuclear Information System (INIS)

    Yu, L.H.; Biscardi, R.; Bittner, J.; Bozoki, E.; Galayda, J.; Krinsky, S.; Nawrocky, R.; Singh, O.; Vignola, G.

    1989-01-01

    We describe a global closed orbit feedback experiment, based upon a real time harmonic analysis of both the orbit movement and the correction magnetic fields. The feedback forces the coefficients of a few harmonics near the betatron tune to vanish, and significantly improves the global orbit stability. We present the results of the experiment in the UV ring using 4 detectors and 4 trims, in which maximum observed displacement was reduced by a factor of between 3 and 4. 4 refs., 3 figs

  20. Traumatic transconjunctival orbital emphysema.

    OpenAIRE

    Stroh, E M; Finger, P T

    1990-01-01

    Orbital emphysema can be produced by trans-conjunctival migration of air from a high pressure airgun. In an industrial accident an 8 mm conjunctival laceration was produced in the superior fornix which acted as a portal of entry for air into the subconjunctival, subcutaneous, and retrobulbar spaces. Computed tomography revealed no evidence of orbital fracture and showed that traumatic orbital emphysema occurred without a broken orbital bone.

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

    Indian Academy of Sciences (India)

    Abstract. We report here results from detailed timing and spectral studies of the high mass X-ray binary pulsar 4U 1538–52 over several binary peri- ods using observations made with the Rossi X-ray Timing Explorer (RXTE) and BeppoSAX satellites. Pulse timing analysis with the 2003 RXTE data over two binary orbits ...

  2. Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods

    DEFF Research Database (Denmark)

    Arcisauskaite, V.; Knecht, S.; Sauer, Stephan P. A.

    2012-01-01

    We examine the performance of Density Functional Theory (DFT) approaches based on the Zeroth-Order Regular Approximation (ZORA) Hamiltonian (with and without inclusion of spin-orbit coupling) for predictions of electric field gradients (EFGs) at the heavy atom Hg nucleus. This is achieved...... by comparing with benchmark DFT and CCSD-T data (Arcisauskaite et al., Phys. Chem. Chem. Phys., 2012, 14, 2651-2657) obtained from 4-component Dirac-Coulomb Hamiltonian calculations. The investigated set of molecules comprises linear HgL2 (L = Cl, Br, I, CH3) and bent HgCl2 mercury compounds as well...... as the trigonal planar [HgCl3](-) system. In 4-component calculations we used the dyall. cv3z basis set for Hg, Br, I and the cc-pCVTZ basis set for H, C, Cl, whereas in ZORA calculations we used the QZ4P basis set for all the atoms. ZORA-4 reproduces the fully relativistic 4-component DFT reference values within...

  3. 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

  4. Idiopathic granulomatous orbital inflammation

    NARCIS (Netherlands)

    Mombaerts, I.; Schlingemann, R. O.; Goldschmeding, R.; Koornneef, L.

    1996-01-01

    PURPOSE: Granulomatous orbital inflammation may occur as an isolated condition of unknown origin. These idiopathic granulomatous lesions are believed to belong to the orbital pseudotumor group by some authors, whereas others consider them sarcoidosis limited to the orbit. The aim of this study is to

  5. 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…

  6. 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 ...

  7. Bonding analysis of the [C(2)O(4)](2+) intermediate formed in the reaction of CO(2)(2+) with neutral CO(2).

    Science.gov (United States)

    Feixas, Ferran; Ponec, Robert; Fiser, Jirí; Roithová, Jana; Schröder, Detlef; Price, Stephen D

    2010-06-24

    The bonding patterns of the [C(2)O(4)](2+) dication formed upon interaction of CO(2)(2+) with neutral CO(2) are investigated using the analysis of domain-averaged Fermi holes (DAFHs). The DAFH approach provides an explanation for the previously observed "asymmetry" of the energy deposition in the pair of CO(2)(+) monocations formed in the thermal reaction CO(2)(2+) + CO(2) --> [C(2)O(4)](2+) --> 2 CO(2)(+), specifically that the CO(2)(+) monocation formed from the dication dissociates far more readily than the CO(2)(+) monocation formed from the neutral molecule. The bonding pattern is consistent with a description of intermediate [C(2)O(4)](2+) as a complex between the triplet ground state of CO(2)(2+) with the singlet ground state of neutral CO(2), which can, among other pathways, smoothly proceed to a nondegenerate pair of (4)CO(2)(+) + (2)CO(2)(+) where the former stems from the dication and the latter stems from the neutral reactant. Hence the "electronic history" of the components is retained in the [C(2)O(4)](2+) intermediate. In addition, dissociation of (4)CO(2)(+) is discussed based on CCSD and CASSCF calculations. Equilibrium geometries for the ground electronic states of CO(2)(0/+/2+) and some other relevant structures of CO(2)(+) are determined using the MRCI method.

  8. Analysis of Self-Adhesive Resin Cement Microshear Bond Strength on Leucite-Reinforced Glass-Ceramic with/without Pure Silane Primer or Universal Adhesive Surface Treatment.

    Science.gov (United States)

    Lee, Yoon; Kim, Jae-Hoon; Woo, Jung-Soo; Yi, Young-Ah; Hwang, Ji-Yun; Seo, Deog-Gyu

    2015-01-01

    To evaluate the microshear bond strength (μSBS) of self-adhesive resin (SA) cement on leucite-reinforced glass-ceramic using silane or universal adhesive. Ceramic blocks were etched with 9.5% hydrofluoric acid and divided into three groups (n = 16): (1) negative control (NC) without treatment; (2) Single Bond Universal (SBU); (3) RelyX Ceramic Primer as positive control (PC). RelyX Unicem resin cement was light-cured, and μSBS was evaluated with/without thermocycling. The μSBS was analyzed using one-way analysis of variance. The fractured surfaces were examined using stereomicroscopy and scanning electron microscopy (SEM). Without thermocycling, μSBS was highest for PC (30.50 MPa ± 3.40), followed by SBU (27.33 MPa ± 2.81) and NC (20.18 MPa ± 2.01) (P 0.05). PC and NC predominantly fractured by cohesive failure within the ceramic and mixed failure, respectively. SBU treatment improves μSBS between SA cement and glass ceramics, but to a lower value than PC, and the improvement is eradicated by thermocycling. NC exhibited the lowest μSBS, which remained unchanged after thermocycling.

  9. Nature of Bonding in Bowl-Like B36 Cluster Revisited. Concentric (6 pi Plus 18 pi) Double Aromaticity and Reason for the Preference of Hexagonal Hole in Central Location.

    Science.gov (United States)

    Zhai, Hua-Jin; Li, Rui; You, Xue-Rui; Wang, Kang

    2018-03-07

    Bowl-shaped C6v B36 cluster with a central hexagon hole is considered an ideal molecular model for low-dimensional boron-based nanosystems. Owing to electron-deficiency of boron, chemical bonding in B36 cluster is intriguing and complicated and has remained elusive despite a couple of papers in literature. Herein we shall offer an in-depth bonding analysis via canonical molecular orbitals (CMOs) and adaptive natural density partitioning (AdNDP), further aided with natural bond orbital (NBO) analysis and orbital composition calculations. The concerted computational data establish the idea of concentric double pi aromaticity for B36 cluster, with inner 6 pi and outer 18 pi 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 B36 cluster is an inorganic analogue. It is further shown that concentric double pi aromaticity in B36 cluster is retained and spatially fixed, irrespective of migration of the hexagonal hole; the latter process varies the system energetically. Hexagonal hole is found to be a destabilization factor for sigma/pi CMOs. The central hexagon hole affects substantially fewer CMOs, thus making bowl-shaped C6v B36 cluster the global minimum. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view

    Science.gov (United States)

    Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul

    2013-07-01

    The ability of the valence bond (VB) approach to describe a molecular system in 'chemical terms' finds its theoretical justification in the fact that the VB wavefunctions are supposed to be diabatic, i.e. with a well-defined nature, not depending on the nuclear geometry. The intimate nature of the VB wavefunctions is here analysed by computing the non-adiabatic coupling for the simple, paradigmatic case of the hydrogen (H2) molecule. This analysis reveals that the neutral and ionic VB wavefunctions cannot be considered as diabatic states, given that they present a large non-adiabatic coupling. The diabatic states, obtained by a suitable transformation of the VB wavefunctions, are found to be the wavefunctions of the orthogonal VB (OVB) approach, which therefore gains a legitimacy in the analysis of the composition of the adiabatic wavefunctions. Such an analysis has some bearing on the description of the nature of the chemical bond in H2: the neutral structure gives a dissociative curve and the bond is due to the stabilisation brought by the ionic structure that mixes together with the neutral structure in the ground state wavefunction at short internuclear distances. The ability of the (at first glance) neutral VB wavefunction based on the 1s orbitals to describe in a compact way the ground state (and therefore the chemical bond) is ascribed to an almost optimal mixing in this wavefunction of the diabatic neutral and ionic states at all internuclear distances.

  11. 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

  12. TRIFLE DIFFERENCE APPROACH TO LOW EARTH ORBITER PRECISION ORBIT DETERMINATION

    Directory of Open Access Journals (Sweden)

    Jay Hyoun Kwon

    2003-03-01

    Full Text Available A precise kinematic orbit determination (P-KOD procedure for Low Earth Orbiter(LEO using the GPS ion-free triple differenced carrier phases is presented. Because the triple differenced observables provide only relative information, the first epoch`s positions of the orbit should be held fixed. Then, both forward and backward filtering was executed to mitigate the effect of biases of the first epoch`s position. p-KOD utilizes the precise GPS orbits and ground stations data from International GPS Service (IGS so that the only unknown parameters to be solved are positions of the satellite at each epoch. Currently, the 3-D accuracy off-KOD applied to CHAMP (CHAllenging Min-isatellite Payload shows better than 35 cm compared to the published rapid scientific orbit (RSO solution from GFZ (GeoForschungsZentrum Potsdam. The data screening for cycle slips is a particularly challenging procedure for LEO, which moves very fast in the middle of the ionospheric layer. It was found that data screening using SNR (signal to noise ratio generates best results based on the residual analysis using RSO. It is expected that much better accuracy are achievable with refined prescreening procedure and optimized geometry of the satellites and ground stations.

  13. Triple Difference Approach to Low Earth Orbiter Precision Orbit Determination

    Science.gov (United States)

    Kwon, Jay-Hyoun; Grejner-Brzezinska, Dorota A.; Yom, Jae-Hong; Cheon, Lee-Dong

    2003-03-01

    A precise kinematic orbit determination (P-KOD) procedure for Low Earth Orbiter(LEO) using the GPS ion-free triple differenced carrier phases is presented. Because the triple differenced observables provide only relative information, the first epoch's positions of the orbit should be held fixed. Then, both forward and backward filtering was executed to mitigate the effect of biases of the first epoch's position. P-KOD utilizes the precise GPS orbits and ground stations data from International GPS Service (IGS) so that the only unknown parameters to be solved are positions of the satellite at each epoch. Currently, the 3-D accuracy of P-KOD applied to CHAMP (CHAllenging Minisatellite Payload) shows better than 35 cm compared to the published rapid scientific orbit (RSO) solution from GFZ (GeoForschungsZentrum Potsdam). The data screening for cycle slips is a particularly challenging procedure for LEO, which moves very fast in the middle of the ionospheric layer. It was found that data screening using SNR (signal to noise ratio) generates best results based on the residual analysis using RSO. It is expected that much better accuracy are achievable with refined prescreening procedure and optimized geometry of the satellites and ground stations.

  14. 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.

  15. Error Analysis of the Shuttle Orbital Maneuvering System P-V-T Propellant Gaging Module. Mission Planning, Mission Analysis and Software Formulation

    Science.gov (United States)

    Duhon, D. D.

    1975-01-01

    An investigation of the shuttle orbital maneuvering system (OMS) pressure-volume-temperature (P-V-T) propellant gaging module has revealed that the gaging errors due to the combined effects of random instrumentation measurement errors, propellant loading uncertainties, and simplifying assumptions in the software are non-linear over the range of the usable propellant quantity gage (0-100%), with the largest error being at the zero point. When the OMS propellant tanks in the orbiter vehicle pods are filled to contain 100% of the maximum usable propellant, the gaging error at the zero point was determined to be 9.5% for the fuel and 9.5% for the oxidizer. When the OMS propellant tanks initially contain 50% of the maximum usable propellant, the largest gaging error is still 9.5% for the fuel and 9.5% for the oxidizer.

  16. 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.

  17. Energy and the Elliptical Orbit

    Science.gov (United States)

    Nettles, Bill

    2009-01-01

    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…

  18. 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.

  19. 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.

  20. Evaluation of the RL05 GRACE atmosphere and ocean dealiasing level 1B (AOD1B) product with precise orbit and altimetry analysis

    Science.gov (United States)

    Fagiolini, Elisa; Rudenko, Sergei; Esselborn, Saskia; Schöne, Tilo; Dobslaw, Henryk; Flechtner, Frank

    2015-04-01

    GRACE Atmospheric and Oceanic De-aliasing Level-1B (AOD1B) product is intended to serve as a background model for a wide range of satellite missions. The main usage of AOD1B is the removal of high-frequency non-tidal mass variations due to short-term (daily and sub-daily) mass transport in the atmosphere and oceans AOD1B shall avoid aliasing of these high frequency signals into monthly gravity models derived from modern gravity missions (CHAMP, GRACE or GRACE-FO) and shall help to derive consistent orbit solutions for altimetry and SLR satellites. The latest AOD1B Release 05 (RL05) is provided for the period Jan 1st, 2001 till today and updated on an approximately weekly basis. It includes several improvements over the ocean due to an updated parametrization and spatial resolution of the oceanic part contributed by the Ocean Model for Circulation and Tides (OMCT). For the atmospheric part, as well as for the ocean response to atmospheric pressure, the necessary input data is extracted from the operational analyses of the European Centre for Medium Range Weather Forecast (ECMWF). Recently, we successfully extended backward to 1976 the last AOD1B RL05, based on ERA-Interim and ERA-40 (ECMWF Re-Analysis) input data. The new time series are stable and free from discontinuities caused by changes in the ECMWF input model. Some results of the evaluation of the new and previous releases of the AOD1B product for precise orbit determination (POD) of altimetry satellites ERS-1 (1991-1996), ERS-2 (1995-2006), TOPEX-Poseidon (1992-2005), Envisat (2002-2012) and Jason-1 (2002-2012) at the time intervals given and altimetry analysis are presented.