WorldWideScience

Sample records for molecular orbital determination

  1. Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

    Energy Technology Data Exchange (ETDEWEB)

    Feller, D.F.

    1979-01-01

    The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

  2. Gravity Probe B orbit determination

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  3. Complex molecular orbital method: open-shell theory

    International Nuclear Information System (INIS)

    Hendekovic, J.

    1976-01-01

    A singe-determinant open-shell formalism for complex molecular orbitals is developed. An iterative algorithm for solving the resulting secular equations is constructed. It is based on a sequence of similarity transformations and matrix triangularizations

  4. Molecular Electronic Terms and Molecular Orbital Configurations.

    Science.gov (United States)

    Mazo, R. M.

    1990-01-01

    Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

  5. Orbit Propagation and Determination of Low Earth Orbit Satellites

    Directory of Open Access Journals (Sweden)

    Ho-Nien Shou

    2014-01-01

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

  6. Molecular determinants for drug-receptor interactions. Part 2. An ab initio molecular orbital and dipole moment study of the novel nootropic agent piracetam (2-oxopyrrolidin-1-ylacetamide)

    Science.gov (United States)

    Lumbroso, H.; Liégeois, C.; Pappalardo, G. C.; Grassi, A.

    From the ab initio molecular energies of the possible conformers and from a classical dipole moment analysis of 2-oxopyrrolidin-l-ylacetamide (μ = 4.02 D in dioxan at 30.0°C), the preferred conformation in solution of this novel nootropic agent has been determined. The exocyclic N-CH 2 bond is rotated in one sense by 90° and the exocyclic CH 2-C bond rotated in the same sense by 120° from the "planar" ( OO)- cis conformation. The structures of the two enantiomers in solution differ from that of the crystalline molecule.

  7. Nucleon molecular orbitals and the transition mechanism between molecular orbitals in nucleus-nucleus collisions

    International Nuclear Information System (INIS)

    Imanishi, B.; Misono, S.; von Oertzen, W.; Voit, H.

    1988-08-01

    The molecular orbitals of the nucleon(s) in nucleus-nucleus collisions are dynamically defined as a linear combination of nucleon single-particle orbits (LCNO) in a rotating frame by using the coupled-reaction-channel (CRC) theory. Nucleon molecular orbitals and the promotions of nucleon, - especially due to the Landau-Zener radial coupling are discussed with the method above mentioned. (author)

  8. Molecular orbital calculations using chemical graph theory

    CERN Document Server

    Dias, Jerry Ray

    1993-01-01

    Professor John D. Roberts published a highly readable book on Molecular Orbital Calculations directed toward chemists in 1962. That timely book is the model for this book. The audience this book is directed toward are senior undergraduate and beginning graduate students as well as practicing bench chemists who have a desire to develop conceptual tools for understanding chemical phenomena. Although, ab initio and more advanced semi-empirical MO methods are regarded as being more reliable than HMO in an absolute sense, there is good evidence that HMO provides reliable relative answers particularly when comparing related molecular species. Thus, HMO can be used to rationalize electronic structure in 1t-systems, aromaticity, and the shape use HMO to gain insight of simple molecular orbitals. Experimentalists still into subtle electronic interactions for interpretation of UV and photoelectron spectra. Herein, it will be shown that one can use graph theory to streamline their HMO computational efforts and to arrive...

  9. Orbit determination for ISRO satellite missions

    Science.gov (United States)

    Rao, Ch. Sreehari; Sinha, S. K.

    Indian Space Research Organisation (ISRO) has been successful in using the in-house developed orbit determination and prediction software for satellite missions of Bhaskara, Rohini and APPLE. Considering the requirements of satellite missions, software packages are developed, tested and their accuracies are assessed. Orbit determination packages developed are SOIP, for low earth orbits of Bhaskara and Rohini missions, ORIGIN and ODPM, for orbits related to all phases of geo-stationary missions and SEGNIP, for drift and geo-stationary orbits. Software is tested and qualified using tracking data of SIGNE-3, D5-B, OTS, SYMPHONIE satellites with the help of software available with CNES, ESA and DFVLR. The results match well with those available from these agencies. These packages have supported orbit determination successfully throughout the mission life for all ISRO satellite missions. Member-Secretary

  10. Angles-only relative orbit determination in low earth orbit

    Science.gov (United States)

    Ardaens, Jean-Sébastien; Gaias, Gabriella

    2018-06-01

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

  11. History of Satellite Orbit Determination at NSWCDD

    Science.gov (United States)

    2018-01-31

    meeting of the Satellite Division of ION, Palm Springs, CA., 12–15 Sep 1995. Hughey, Raymond H., Jr., “ History of Mathematics and Computing Technology ...TR-17/229 HISTORY OF SATELLITE ORBIT DETERMINATION AT NSWCDD BY EVERETT R. SWIFT WARFARE SYSTEMS ENGINEERING AND INTEGRATION...AND SUBTITLE History of Satellite Orbit Determination at NSWCDD 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER

  12. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

    Science.gov (United States)

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

    2017-09-12

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

  13. Dealing with Uncertainties in Initial Orbit Determination

    Science.gov (United States)

    Armellin, Roberto; Di Lizia, Pierluigi; Zanetti, Renato

    2015-01-01

    A method to deal with uncertainties in initial orbit determination (IOD) is presented. This is based on the use of Taylor differential algebra (DA) to nonlinearly map the observation uncertainties from the observation space to the state space. When a minimum set of observations is available DA is used to expand the solution of the IOD problem in Taylor series with respect to measurement errors. When more observations are available high order inversion tools are exploited to obtain full state pseudo-observations at a common epoch. The mean and covariance of these pseudo-observations are nonlinearly computed by evaluating the expectation of high order Taylor polynomials. Finally, a linear scheme is employed to update the current knowledge of the orbit. Angles-only observations are considered and simplified Keplerian dynamics adopted to ease the explanation. Three test cases of orbit determination of artificial satellites in different orbital regimes are presented to discuss the feature and performances of the proposed methodology.

  14. Molecular orbitals for properties and spectroscopies

    Energy Technology Data Exchange (ETDEWEB)

    Robert, Vincent [Laboratoire de Chimie Quantique, Institut de Chimie, Université de Strasbourg, 1 rue Blaise Pascal 67000 Strasbourg-France (France); Domingo, Alex [Quantum Chemistry and Physical Chemistry Celestijnenlaan 200f, 3001 Heverlee - Belgium (Belgium); Braunstein, Pierre; Danopoulos, Andreas; Monakhov, Kirill [Laboratoire de Chimie de Coordination, Institut de Chimie, Université de Strasbourg, 4 rue Blaise Pascal 67081 Strasbourg-France (France)

    2015-12-31

    The description and clarification of spectroscopies and properties goes through ab initio calculations. Wave function based calculations (CASSCF/CASPT2) are particularly appealing since they offer spectroscopic accuracy and means of interpretation. we performed such calculations to elucidate the origin of unusual structural changes and intramolecular electron transfer phenomenon. Based on optimized molecular orbitals and a reading of the multireference wave function, it is suggested that intimate interactions are likely to considerably modify the standard pictures. A so-called PIMA (polarization-induced metalâĹŠarene) interaction similar to the more familiar anion-π interaction is responsible for a significant deviation from sp{sup 3} geometry and an energetic stabilization of 50 kJ/mol in Cr(II) benzyl organometallic complexes. In a similar fashion, it is proposed that the energetic profile of the IVCT (inter valence charge transfer) exhibits strong similarities to the Marcus’ theory, suggesting a response behaviour of the ensemble of electrons as electron transfer occurs in Fe{sup 2+}/Fe{sup 3+} bimetallic compound. The electronic reorganization induced by the IVCT process accounts for 11.8 eV, a very large effect that reduces the transfer energy down to 0.89 eV, in very good agreement with experiments.

  15. Precise Orbit Determination of QZS-1

    Science.gov (United States)

    Hugentobler, U.; Steigenberger, P.; Rodriguez-Solano, C.; Hauschild, A.

    2011-12-01

    QZS-1, the first satellite of the Japanese Quasi Zenith Satellite System (QZSS) was launched in September 2010. Transmission of the standard codes started in December 2010 and the satellite was declared healthy in June 2011. Five stations of the COoperative Network for GIOVE Observation (CONGO) were upgraded to provide QZSS tracking capability. These five stations provide the basis for the precise orbit determination (POD) of the QZS-1 spacecraft. The stability and consistency of different orbital arc lengths is analyzed based on orbit fit residuals, day boundary discontinuities, and Satellite Laser Ranging residuals. As QZS-1 simultaneously transmits navigation signals on three frequencies in the L1, L2, and L5 band, different ionosphere-free linear combinations can be formed. The differences of the orbits computed from these different observables (ionosphere-free linear combination of L1/L2 and L1/L5) as well as the stability of the differential code biases estimated within the POD are studied. Finally, results of the attitude determination based on the navigation signal transmission from two different antennas onboard QZS-1 are presented.

  16. Orbital free molecular dynamics; Approche sans orbitale des plasmas denses

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, F

    2007-08-15

    The microscopic properties of hot and dense plasmas stay a field essentially studied thanks to classical theories like the One Component Plasma, models which rely on free parameters, particularly ionization. In order to investigate these systems, we have used, in this PhD work, a semi-classical model, without free parameters, that is based on coupling consistently classical molecular dynamics for the nuclei and orbital free density functional theory for the electrons. The electronic fluid is represented by a free energy entirely determined by the local density. This approximation was validated by a comparison with an ab initio technique, quantum molecular dynamics. This one is identical to the previous except for the description of the free energy that depends on a quantum-independent-particle model. Orbital free molecular dynamics was then used to compute equation of state of boron and iron plasmas in the hot and dense regime. Furthermore, comparisons with classical theories were performed on structural and dynamical properties. Finally, equation of state and transport coefficients mixing laws were studied by direct simulation of a plasma composed of deuterium and copper. (author)

  17. Using Onboard Telemetry for MAVEN Orbit Determination

    Science.gov (United States)

    Lam, Try; Trawny, Nikolas; Lee, Clifford

    2013-01-01

    Determination of the spacecraft state has been traditional done using radiometric tracking data before and after the atmosphere drag pass. This paper describes our approach and results to include onboard telemetry measurements in addition to radiometric observables to refine the reconstructed trajectory estimate for the Mars Atmosphere and Volatile Evolution Mission (MAVEN). Uncertainties in the Mars atmosphere models, combined with non-continuous tracking degrade navigation accuracy, making MAVEN a key candidate for using onboard telemetry data to help complement its orbit determination process.

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

    International Nuclear Information System (INIS)

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

    1995-01-01

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

  19. The rotational barrier in ethane: a molecular orbital study.

    Science.gov (United States)

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

    2012-04-20

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

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

    Directory of Open Access Journals (Sweden)

    Gonzalo J. Mena-Rejón

    2012-04-01

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

  1. Tunneling anisotropic magnetoresistance via molecular π orbitals of Pb dimers

    Science.gov (United States)

    Schöneberg, Johannes; Ferriani, Paolo; Heinze, Stefan; Weismann, Alexander; Berndt, Richard

    2018-01-01

    Pb dimers on a ferromagnetic surface are shown to exhibit large tunneling anisotropic magnetoresistance (TAMR) due to molecular π orbitals. Dimers oriented differently with respect to the magnetization directions of a ferromagnetic Fe double layer on W(110) were made with a scanning tunneling microscope. Depending on the dimer orientations, TAMR is absent or as large as 20% at the Fermi level. General arguments and first-principles calculations show that mixing of molecular orbitals due to spin-orbit coupling, which leads to TAMR, is maximal when the magnetization is oriented parallel to the dimer axis.

  2. 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.

  3. Orbital tomography: Molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules

    Energy Technology Data Exchange (ETDEWEB)

    Offenbacher, Hannes; Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg, E-mail: georg.koller@uni-graz.at; Puschnig, Peter; Ramsey, Michael G., E-mail: michael.ramsey@uni-graz.at

    2015-10-01

    Highlights: • Orbital tomography within the plane wave final state approximation. • One electron orbital predictions versus angle resolved photoemission experiment. • Geometric and electronic structure of organic thin films elucidated by ARUPS. • Influence of molecular conformation and orientation on ARUPS. • Retrieval of sexiphenyl and pentacene orbitals in real space. - Abstract: The frontier orbitals of molecules are the prime determinants of their chemical, optical and electronic properties. Arguably, the most direct method of addressing the (filled) frontier orbitals is ultra-violet photoemission spectroscopy (UPS). Although UPS is a mature technique from the early 1970s on, the angular distribution of the photoemitted electrons was thought to be too complex to be analysed quantitatively. Recently angle resolved UPS (ARUPS) work on conjugated molecules both, in ordered thick films and chemisorbed monolayers, has shown that the angular (momentum) distribution of the photocurrent from orbital emissions can be simply understood. The approach, based on the assumption of a plane wave final state is becoming known as orbital tomography. Here we will demonstrate, with selected examples of pentacene (5A) and sexiphenyl (6P), the potential of orbital tomography. First it will be shown how the full angular distribution of the photocurrent (momentum map) from a specific orbital is related to the real space orbital by a Fourier transform. Examples of the reconstruction of 5A orbitals will be given and the procedure for recovering the lost phase information will be outlined. We then move to examples of sexiphenyl where we interrogate the original band maps of thick sexiphenyl in the light of our understanding of orbital tomography that has developed since then. With comparison to theoretical simulations of the molecular band maps, the molecular conformation and orientation will be concluded. New results for the sexiphenyl monolayer on Al(1 1 0) will then be

  4. Molecular integrals for slater type orbitals using coulomb sturmians

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales

    2014-01-01

    The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has...

  5. Drag Coefficient Estimation in Orbit Determination

    Science.gov (United States)

    McLaughlin, Craig A.; Manee, Steve; Lichtenberg, Travis

    2011-07-01

    Drag modeling is the greatest uncertainty in the dynamics of low Earth satellite orbits where ballistic coefficient and density errors dominate drag errors. This paper examines fitted drag coefficients found as part of a precision orbit determination process for Stella, Starlette, and the GEOSAT Follow-On satellites from 2000 to 2005. The drag coefficients for the spherical Stella and Starlette satellites are assumed to be highly correlated with density model error. The results using MSIS-86, NRLMSISE-00, and NRLMSISE-00 with dynamic calibration of the atmosphere (DCA) density corrections are compared. The DCA corrections were formulated for altitudes of 200-600 km and are found to be inappropriate when applied at 800 km. The yearly mean fitted drag coefficients are calculated for each satellite for each year studied. The yearly mean drag coefficients are higher for Starlette than Stella, where Starlette is at a higher altitude. The yearly mean fitted drag coefficients for all three satellites decrease as solar activity decreases after solar maximum.

  6. Assessing the Bonding Properties of Individual Molecular Orbitals

    OpenAIRE

    Robinson, PJ; Alexandrova, AN

    2015-01-01

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

  7. Manipulating localized molecular orbitals by single-atom contacts.

    Science.gov (United States)

    Wang, Weihua; Shi, Xingqiang; Lin, Chensheng; Zhang, Rui Qin; Minot, Christian; Van Hove, Michel A; Hong, Yuning; Tang, Ben Zhong; Lin, Nian

    2010-09-17

    We have fabricated atom-molecule contacts by attachment of single Cu atoms to terpyridine side groups of bis-terpyridine tetra-phenyl ethylene molecules on a Cu(111) surface. By means of scanning tunneling microscopy, spectroscopy, and density functional calculations, we have found that, due to the localization characteristics of molecular orbitals, the Cu-atom contact modifies the state localized at the terpyridine side group which is in contact with the Cu atom but does not affect the states localized at other parts of the molecule. These results illustrate the contact effects at individual orbitals and offer possibilities to manipulate orbital alignments within molecules.

  8. A combined reaction class approach with integrated molecular orbital+molecular orbital (IMOMO) methodology: A practical tool for kinetic modeling

    International Nuclear Information System (INIS)

    Truong, Thanh N.; Maity, Dilip K.; Truong, Thanh-Thai T.

    2000-01-01

    We present a new practical computational methodology for predicting thermal rate constants of reactions involving large molecules or a large number of elementary reactions in the same class. This methodology combines the integrated molecular orbital+molecular orbital (IMOMO) approach with our recently proposed reaction class models for tunneling. With the new methodology, we show that it is possible to significantly reduce the computational cost by several orders of magnitude while compromising the accuracy in the predicted rate constants by less than 40% over a wide range of temperatures. Another important result is that the computational cost increases only slightly as the system size increases. (c) 2000 American Institute of Physics

  9. Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

    International Nuclear Information System (INIS)

    Hall, M.B.

    1981-01-01

    The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

  10. Molecular orbitals of nucleons in nucleus-nucleus collisions

    International Nuclear Information System (INIS)

    Imanishi, B.; Oertzen, W. von.

    1986-05-01

    A formalism for the dynamical treatment of the molecular orbitals of valence nucleons in nucleus-nucleus collisions at low bombarding energy is developed with the use of the coupled-reaction-channel (CRC) method. The Coriolis coupling effects as well as the finite mass effects of the nucleon are taken into account in this model, of rotating molecular orbitals, RMO. First, the validity of the concept is examined from the view point of the multi-step processes in a standard CRC calculation for systems containing two identical [core] nuclei. The calculations show strong CRC effects particularly in the case where the mixing of different l-parity orbitals - called hybridization in atomic physics - occurs. Then, the RMO representation for active nucleons is applied to the same systems and compared to the CRC results. Its validity is investigated with respect to the radial motion (adiabaticity) and the rotation of the molecular axis (radial and rotational coupling). Characteristic molecular orbitals of covalent molecules appear as rotationally stable states (K = 1/2) with good adiabaticity. Using the RMO's we obtain a new interpretation of various scattering phenomena. Dynamically induced changes in the effective Q-values (or scaling of energies), dynamically induced moments of inertia and an dynamically induced effective (L · S) interaction are obtained as a result of the molecular orbital formation. Various experimental data on transfer and subbarrier fusion reactions are understood in terms of the RMO's and their adiabatic potentials. Landau-Zener transitions, which strongly depend on the total angular momentum of the system, definitely predict the observation of characteristic changes in the cross sections for the inelastic scattering 13 C( 12 C, 12 C) 13 C* (3.086 MeV, 1/2 + ) with the change of the bombarding energy. (author)

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

    Science.gov (United States)

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

    1996-04-01

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

  12. On the physical interpretation of the nuclear molecular orbital energy.

    Science.gov (United States)

    Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

    2017-06-07

    Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

  13. Orbit Determination Using Vinti’s Solution

    Science.gov (United States)

    2016-09-15

    crew capsule orbited the earth twice and then experienced re-entry as part of an experimental test flight (Orion EFT -1). With a flight duration of almost...utility greatly outweighs these initial difficulties. A summary of efforts required to tap into these benefits follows. • The current research developed...and Lear, D., “Orion EFT -1 Postflight MMOD Inspection,” Orbital Debris Quarterly News, Vol. 19, April 2015, pp. 6–9. [16] European Space Agency, “Space

  14. Strategies for high-precision Global Positioning System orbit determination

    Science.gov (United States)

    Lichten, Stephen M.; Border, James S.

    1987-01-01

    Various strategies for the high-precision orbit determination of the GPS satellites are explored using data from the 1985 GPS field test. Several refinements to the orbit determination strategies were found to be crucial for achieving high levels of repeatability and accuracy. These include the fine tuning of the GPS solar radiation coefficients and the ground station zenith tropospheric delays. Multiday arcs of 3-6 days provided better orbits and baselines than the 8-hr arcs from single-day passes. Highest-quality orbits and baselines were obtained with combined carrier phase and pseudorange solutions.

  15. Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

    Directory of Open Access Journals (Sweden)

    Dirk-Sören Lühmann

    2015-08-01

    Full Text Available In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here, we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated π electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated π system of the artificial benzene molecule.

  16. Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations

    OpenAIRE

    Ono, S.; Kuroda, M.; Higo, J.; Kamiya, N.; Nakajima, N.; Nakamura, H.

    2002-01-01

    Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using the conventional force fields,AMBER parm94, AMBER parm96, and CHARMm22. Each potential ofmean force was calibrated based on the umbrella sampling algorithm fromthe adiabatic energy map that was cal...

  17. GAUSSIAN 76: an ab initio molecular orbital program

    International Nuclear Information System (INIS)

    Binkley, J.S.; Whiteside, R.; Hariharan, P.C.; Seeger, R.; Hehre, W.J.; Lathan, W.A.; Newton, M.D.; Ditchfield, R.; Pople, J.A.

    Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans

  18. Molecular Orbital Principles of Oxygen-Redox Battery Electrodes.

    Science.gov (United States)

    Okubo, Masashi; Yamada, Atsuo

    2017-10-25

    Lithium-ion batteries are key energy-storage devices for a sustainable society. The most widely used positive electrode materials are LiMO 2 (M: transition metal), in which a redox reaction of M occurs in association with Li + (de)intercalation. Recent developments of Li-excess transition-metal oxides, which deliver a large capacity of more than 200 mAh/g using an extra redox reaction of oxygen, introduce new possibilities for designing higher energy density lithium-ion batteries. For better engineering using this fascinating new chemistry, it is necessary to achieve a full understanding of the reaction mechanism by gaining knowledge on the chemical state of oxygen. In this review, a summary of the recent advances in oxygen-redox battery electrodes is provided, followed by a systematic demonstration of the overall electronic structures based on molecular orbitals with a focus on the local coordination environment around oxygen. We show that a π-type molecular orbital plays an important role in stabilizing the oxidized oxygen that emerges upon the charging process. Molecular orbital principles are convenient for an atomic-level understanding of how reversible oxygen-redox reactions occur in bulk, providing a solid foundation toward improved oxygen-redox positive electrode materials for high energy-density batteries.

  19. Estimating maneuvers for precise relative orbit determination using GPS

    Science.gov (United States)

    Allende-Alba, Gerardo; Montenbruck, Oliver; Ardaens, Jean-Sébastien; Wermuth, Martin; Hugentobler, Urs

    2017-01-01

    Precise relative orbit determination is an essential element for the generation of science products from distributed instrumentation of formation flying satellites in low Earth orbit. According to the mission profile, the required formation is typically maintained and/or controlled by executing maneuvers. In order to generate consistent and precise orbit products, a strategy for maneuver handling is mandatory in order to avoid discontinuities or precision degradation before, after and during maneuver execution. Precise orbit determination offers the possibility of maneuver estimation in an adjustment of single-satellite trajectories using GPS measurements. However, a consistent formulation of a precise relative orbit determination scheme requires the implementation of a maneuver estimation strategy which can be used, in addition, to improve the precision of maneuver estimates by drawing upon the use of differential GPS measurements. The present study introduces a method for precise relative orbit determination based on a reduced-dynamic batch processing of differential GPS pseudorange and carrier phase measurements, which includes maneuver estimation as part of the relative orbit adjustment. The proposed method has been validated using flight data from space missions with different rates of maneuvering activity, including the GRACE, TanDEM-X and PRISMA missions. The results show the feasibility of obtaining precise relative orbits without degradation in the vicinity of maneuvers as well as improved maneuver estimates that can be used for better maneuver planning in flight dynamics operations.

  20. Status of Precise Orbit Determination for Jason-2 Using GPS

    Science.gov (United States)

    Melachroinos, S.; Lemoine, F. G.; Zelensky, N. P.; Rowlands, D. D.; Pavlis, D. E.

    2011-01-01

    The JASON-2 satellite, launched in June 2008, is the latest follow-on to the successful TOPEX/Poseidon (T/P) and JASON-I altimetry missions. JASON-2 is equipped with a TRSR Blackjack GPS dual-frequency receiver, a laser retroreflector array, and a DORIS receiver for precise orbit determination (POD). The most recent time series of orbits computed at NASA GSFC, based on SLR/DORIS data have been completed using both ITRF2005 and ITRF2008. These orbits have been shown to agree radially at 1 cm RMS for dynamic vs SLRlDORIS reduced-dynamic orbits and in comparison with orbits produced by other analysis centers (Lemoine et al., 2010; Zelensky et al., 2010; Cerri et al., 2010). We have recently upgraded the GEODYN software to implement model improvements for GPS processing. We describe the implementation of IGS standards to the Jason2 GEODYN GPS processing, and other dynamical and measurement model improvements. Our GPS-only JASON-2 orbit accuracy is assessed using a number of tests including analysis of independent SLR and altimeter crossover residuals, orbit overlap differences, and direct comparison to orbits generated at GSFC using SLR and DORIS tracking, and to orbits generated externally at other centers. Tests based on SLR and the altimeter crossover residuals provide the best performance indicator for independent validation of the NASAlGSFC GPS-only reduced dynamic orbits. For the ITRF2005 and ITRF2008 implementation of our GPS-only obits we are using the IGS05 and IGS08 standards. Reduced dynamic versus dynamic orbit differences are used to characterize the remaining force model error and TRF instability. We evaluate the GPS vs SLR & DORIS orbits produced using the GEODYN software and assess in particular their consistency radially and the stability of the altimeter satellite reference frame in the Z direction for both ITRF2005 and ITRF2008 as a proxy to assess the consistency of the reference frame for altimeter satellite POD.

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

    Science.gov (United States)

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

    2015-06-01

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

  2. Determination of wave direction using an orbital following buoy

    Digital Repository Service at National Institute of Oceanography (India)

    Fernandes, A.A.; Almeida, A.M.; Vaithiyanathan, R.; Vethamony, P.

    Software has been developed in FORTRAN language using a personal computer for the determination of wave direction from time series measurements of heave, pitch and roll of an orbital following buoy. The method of digital band pass filtering describ...

  3. Applicability of meteor radiant determination methods depending on orbit type. I. High-eccentric orbits

    Science.gov (United States)

    Svoren, J.; Neslusan, L.; Porubcan, V.

    1993-07-01

    It is evident that there is no uniform method of calculating meteor radiants which would yield reliable results for all types of cometary orbits. In the present paper an analysis of this problem is presented, together with recommended methods for various types of orbits. Some additional methods resulting from mathematical modelling are presented and discussed together with Porter's, Steel-Baggaley's and Hasegawa's methods. In order to be able to compare how suitable the application of the individual radiant determination methods is, it is necessary to determine the accuracy with which they approximate real meteor orbits. To verify the accuracy with which the orbit of a meteoroid with at least one node at 1 AU fits the original orbit of the parent body, we applied the Southworth-Hawkins D-criterion (Southworth, R.B., Hawkins, G.S.: 1963, Smithson. Contr. Astrophys 7, 261). D0.2 the fit is rather poor and the change of orbit unrealistic. The optimal methods with the smallest values of D for given types of orbits are shown in two series of six plots. The new method of rotation around the line of apsides we propose is very appropriate in the region of small inclinations. There is no doubt that Hasegawa's omega-adjustment method (Hasegawa, I.: 1990, Publ. Astron. Soc. Japan 42, 175) has the widest application. A comparison of the theoretical radiants with the observed radiants of seven known meteor showers is also presented.

  4. Orbit Determination of Spacecraft in Earth-Moon L1 and L2 Libration Point Orbits

    Science.gov (United States)

    Woodard, Mark; Cosgrove, Daniel; Morinelli, Patrick; Marchese, Jeff; Owens, Brandon; Folta, David

    2011-01-01

    The ARTEMIS mission, part of the THEMIS extended mission, is the first to fly spacecraft in the Earth-Moon Lissajous regions. In 2009, two of the five THEMIS spacecraft were redeployed from Earth-centered orbits to arrive in Earth-Moon Lissajous orbits in late 2010. Starting in August 2010, the ARTEMIS P1 spacecraft executed numerous stationkeeping maneuvers, initially maintaining a lunar L2 Lissajous orbit before transitioning into a lunar L1 orbit. The ARTEMIS P2 spacecraft entered a L1 Lissajous orbit in October 2010. In April 2011, both ARTEMIS spacecraft will suspend Lissajous stationkeeping and will be maneuvered into lunar orbits. The success of the ARTEMIS mission has allowed the science team to gather unprecedented magnetospheric measurements in the lunar Lissajous regions. In order to effectively perform lunar Lissajous stationkeeping maneuvers, the ARTEMIS operations team has provided orbit determination solutions with typical accuracies on the order of 0.1 km in position and 0.1 cm/s in velocity. The ARTEMIS team utilizes the Goddard Trajectory Determination System (GTDS), using a batch least squares method, to process range and Doppler tracking measurements from the NASA Deep Space Network (DSN), Berkeley Ground Station (BGS), Merritt Island (MILA) station, and United Space Network (USN). The team has also investigated processing of the same tracking data measurements using the Orbit Determination Tool Kit (ODTK) software, which uses an extended Kalman filter and recursive smoother to estimate the orbit. The orbit determination results from each of these methods will be presented and we will discuss the advantages and disadvantages associated with using each method in the lunar Lissajous regions. Orbit determination accuracy is dependent on both the quality and quantity of tracking measurements, fidelity of the orbit force models, and the estimation techniques used. Prior to Lissajous operations, the team determined the appropriate quantity of tracking

  5. Polaronic and dressed molecular states in orbital Feshbach resonances

    Science.gov (United States)

    Xu, Junjun; Qi, Ran

    2018-04-01

    We consider the impurity problem in an orbital Feshbach resonance (OFR), with a single excited clock state | e ↑⟩ atom immersed in a Fermi sea of electronic ground state | g ↓⟩. We calculate the polaron effective mass and quasi-particle residue, as well as the polaron to molecule transition. By including one particle-hole excitation in the molecular state, we find significant correction to the transition point. This transition point moves toward the BCS side for increasing particle densities, which suggests that the corresponding many-body physics is similar to a narrow resonance.

  6. Mapping enzymatic catalysis using the effective fragment molecular orbital method

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Fedorov, Dmitri G.; Jensen, Jan Halborg

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path...... of chorismate mutase in less than four days using 80 cores on 20 nodes, where the whole system containing 2398 atoms is treated in the ab initio fashion without using any force fields. The reaction path is constructed automatically with the only assumption of defining the reaction coordinate a priori. We...

  7. On the Mitigation of Solar Index Variability for High Precision Orbit Determination in Low Earth Orbit

    Science.gov (United States)

    2016-09-16

    spacecraft state, or solve for an orbit using a Kalman Filter -Smoother (KFS) or Weighted Least Squares Orbit Determination (WLS-OD) process. Early...1 Researchers at the NRL developed the NRLMSISE-00 model in 2002 to better calculate at- mospheric temperature and density profiles for a number of...spectrometer and incoherent scatter data MSIS, 1. N2 density and temperature ,” Journal of Geophysical Research, Vol. 82, No. 16, 1977, pp. 2139–2147

  8. Tuning the effective spin-orbit coupling in molecular semiconductors

    KAUST Repository

    Schott, Sam

    2017-05-11

    The control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifying SOC strengths indirectly through spin relaxation effects has proven difficult due to competing relaxation mechanisms. Here we present a systematic study of the g-tensor shift in molecular semiconductors and link it directly to the SOC strength in a series of high-mobility molecular semiconductors with strong potential for future devices. The results demonstrate a rich variability of the molecular g-shifts with the effective SOC, depending on subtle aspects of molecular composition and structure. We correlate the above g-shifts to spin-lattice relaxation times over four orders of magnitude, from 200 to 0.15 μs, for isolated molecules in solution and relate our findings for isolated molecules in solution to the spin relaxation mechanisms that are likely to be relevant in solid state systems.

  9. Tuning the effective spin-orbit coupling in molecular semiconductors

    KAUST Repository

    Schott, Sam; McNellis, Erik R.; Nielsen, Christian B.; Chen, Hung-Yang; Watanabe, Shun; Tanaka, Hisaaki; McCulloch, Iain; Takimiya, Kazuo; Sinova, Jairo; Sirringhaus, Henning

    2017-01-01

    The control of spins and spin to charge conversion in organics requires understanding the molecular spin-orbit coupling (SOC), and a means to tune its strength. However, quantifying SOC strengths indirectly through spin relaxation effects has proven difficult due to competing relaxation mechanisms. Here we present a systematic study of the g-tensor shift in molecular semiconductors and link it directly to the SOC strength in a series of high-mobility molecular semiconductors with strong potential for future devices. The results demonstrate a rich variability of the molecular g-shifts with the effective SOC, depending on subtle aspects of molecular composition and structure. We correlate the above g-shifts to spin-lattice relaxation times over four orders of magnitude, from 200 to 0.15 μs, for isolated molecules in solution and relate our findings for isolated molecules in solution to the spin relaxation mechanisms that are likely to be relevant in solid state systems.

  10. Determination of Structures and Energetics of Small- and Medium-Sized One-Carbon-Bridged Twisted Amides using ab Initio Molecular Orbital Methods: Implications for Amidic Resonance along the C-N Rotational Pathway.

    Science.gov (United States)

    Szostak, Roman; Aubé, Jeffrey; Szostak, Michal

    2015-08-21

    Twisted amides containing nitrogen at the bridgehead position are attractive practical prototypes for the investigation of the electronic and structural properties of nonplanar amide linkages. Changes that occur during rotation around the N-C(O) axis in one-carbon-bridged twisted amides have been studied using ab initio molecular orbital methods. Calculations at the MP2/6-311++G(d,p) level performed on a set of one-carbon-bridged lactams, including 20 distinct scaffolds ranging from [2.2.1] to [6.3.1] ring systems, with the C═O bond on the shortest bridge indicate significant variations in structures, resonance energies, proton affinities, core ionization energies, frontier molecular orbitals, atomic charges, and infrared frequencies that reflect structural changes corresponding to the extent of resonance stabilization during rotation along the N-C(O) axis. The results are discussed in the context of resonance theory and activation of amides toward N-protonation (N-activation) by distortion. This study demonstrates that one-carbon-bridged lactams-a class of readily available, hydrolytically robust twisted amides-are ideally suited to span the whole spectrum of the amide bond distortion energy surface. Notably, this study provides a blueprint for the rational design and application of nonplanar amides in organic synthesis. The presented findings strongly support the classical amide bond resonance model in predicting the properties of nonplanar amides.

  11. On the atmospheric drag in orbit determination for low Earth orbit

    Science.gov (United States)

    Tang, Jingshi; Liu, Lin; Miao, Manqian

    2012-07-01

    The atmosphere model is always a major limitation for low Earth orbit (LEO) in orbit prediction and determination. The accelerometer can work around the non-gravitational perturbations in orbit determination, but it helps little to improve the atmosphere model or to predict the orbit. For certain satellites, there may be some specific software to handle the orbit problem. This solution can improve the orbit accuracy for both prediction and determination, yet it always contains empirical terms and is exclusive for certain satellites. This report introduces a simple way to handle the atmosphere drag for LEO, which does not depend on instantaneous atmosphere conditions and improves accuracy of predicted orbit. This approach, which is based on mean atmospheric density, is supported by two reasons. One is that although instantaneous atmospheric density is very complicated with time and height, the major pattern is determined by the exponential variation caused by hydrostatic equilibrium and periodic variation caused by solar radiation. The mean density can include the major variations while neglect other minor details. The other reason is that the predicted orbit is mathematically the result from integral and the really determinant factor is the mean density instead of instantaneous density for every time and spot. Using the mean atmospheric density, which is mainly determined by F10.7 solar flux and geomagnetic index, can be combined into an overall parameter B^{*} = C_{D}(S/m)ρ_{p_{0}}. The combined parameter contains several less accurate parameters and can be corrected during orbit determination. This approach has been confirmed in various LEO computations and an example is given below using Tiangong-1 spacecraft. Precise orbit determination (POD) is done using one-day GPS positioning data without any accurate a-priori knowledge on spacecraft or atmosphere conditions. Using the corrected initial state vector of the spacecraft and the parameter B^* from POD, the

  12. GPS Based Reduced-Dynamic Orbit Determination for Low Earth Orbiters with Ambiguity Fixing

    Directory of Open Access Journals (Sweden)

    Yang Yang

    2015-01-01

    Full Text Available With the ever-increasing number of satellites in Low Earth Orbit (LEO for scientific missions, the precise determination of the position and velocity of the satellite is a necessity. GPS (Global Positioning System based reduced-dynamic orbit determination (RPOD method is commonly used in the post processing with high precision. This paper presents a sequential RPOD strategy for LEO satellite in the framework of Extended Kalman Filter (EKF. Precise Point Positioning (PPP technique is used to process the GPS observations, with carrier phase ambiguity resolution using Integer Phase Clocks (IPCs products. A set of GRACE (Gravity Recovery And Climate Experiment mission data is used to test and validate the RPOD performance. Results indicate that orbit determination accuracy could be improved by 15% in terms of 3D RMS error in comparison with traditional RPOD method with float ambiguity solutions.

  13. Multi-GNSS orbit determination using satellite laser ranging

    Science.gov (United States)

    Bury, Grzegorz; Sośnica, Krzysztof; Zajdel, Radosław

    2018-04-01

    Galileo, BeiDou, QZSS, and NavIC are emerging global navigation satellite systems (GNSSs) and regional navigation satellite systems all of which are equipped with laser retroreflector arrays for range measurements. This paper summarizes the GNSS-intensive tracking campaigns conducted by the International Laser Ranging Service and provides results from multi-GNSS orbit determination using solely SLR observations. We consider the whole constellation of GLONASS, all active Galileo, four BeiDou satellites: 1 MEO, 3 IGSO, and one QZSS. We analyze the influence of the number of SLR observations on the quality of the 3-day multi-GNSS orbit solution. About 60 SLR observations are needed for obtaining MEO orbits of sufficient quality with the root mean square (RMS) of 3 cm for the radial component when compared to microwave-based orbits. From the analysis of a minimum number of tracking stations, when considering the 3-day arcs, 5 SLR stations do not provide a sufficient geometry of observations. The solution obtained using ten stations is characterized with RMS of 4, 9, and 18 cm in the radial, along-track, and cross-track direction, respectively, for MEO satellites. We also investigate the impact of the length of orbital arc on the quality of SLR-derived orbits. Hence, 5- and 7-day arcs constitute the best solution, whereas 3-day arcs are of inferior quality due to an insufficient number of SLR observations and 9-day arcs deteriorate the along-track component. The median RMS from the comparison between 7-day orbital arcs determined using SLR data with microwave-based orbits assumes values in the range of 3-4, 11-16, and 15-27 cm in radial, along-track, and cross-track, respectively, for MEO satellites. BeiDou IGSO and QZSS are characterized by RMS values higher by a factor of 8 and 24, respectively, than MEO orbits.

  14. Dynamic and reduced-dynamic precise orbit determination of satellites in low earth orbits

    International Nuclear Information System (INIS)

    Swatschina, P.

    2009-01-01

    The precise positioning of satellites in Low Earth Orbits (LEO) has become a key technology for advanced space missions. Dedicated satellite missions, such as CHAMP, GRACE and GOCE, that aim to map the Earths gravity field and its variation over time with unprecedented accuracy, initiated the demand for highly precise orbit solutions of LEO satellites. Furthermore, a wide range of additional science opportunities opens up with the capability to generate accurate LEO orbits. For all considered satellite missions, the primary measurement system for navigation is a spaceborne GPS receiver. The goal of this thesis is to establish and implement methods for Precise Orbit Determination (POD) of LEO satellites using GPS. Striving for highest precision using yet efficient orbit generation strategies, the attained orbit solutions are aimed to be competitive with the most advanced solutions of other institutions. Dynamic and reduced-dynamic orbit models provide the basic concepts of this work. These orbit models are subsequently adjusted to the highly accurate GPS measurements. The GPS measurements are introduced at the zero difference level in the ionosphere free linear combination. Appropriate procedures for GPS data screening and editing are established to detect erroneous data and to employ measurements of good quality only. For the dynamic orbit model a sophisticated force model, especially designed for LEO satellites, has been developed. In order to overcome the limitations that are induced by the deficiencies of the purely dynamical model, two different types of empirical parameters are introduced into the force model. These reduced-dynamic orbit models allow for the generation of much longer orbital arcs while preserving the spacecraft dynamics to the most possible extent. The two methods for reduced-dynamic orbit modeling are instantaneous velocity changes (pulses) or piecewise constant accelerations. For both techniques highly efficient modeling algorithms are

  15. Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

    Science.gov (United States)

    Fujita, Takatoshi; Mochizuki, Yuji

    2018-04-19

    We developed the fragment-based method for calculating nonlocal excitations in large molecular systems. This method is based on the multilayer fragment molecular orbital method and the configuration interaction single (CIS) wave function using localized molecular orbitals. The excited-state wave function for the whole system is described as a superposition of configuration state functions (CSFs) for intrafragment excitations and for interfragment charge-transfer excitations. The formulation and calculations of singlet excited-state Hamiltonian matrix elements in the fragment CSFs are presented in detail. The efficient approximation schemes for calculating the matrix elements are also presented. The computational efficiency and the accuracy were evaluated using the molecular dimers and molecular aggregates. We confirmed that absolute errors of 50 meV (relative to the conventional calculations) are achievable for the molecular systems in their equilibrium geometries. The perturbative electron correlation correction to the CIS excitation energies is also demonstrated. The present theory can compute a large number of excited states in large molecular systems; in addition, it allows for the systematic derivation of a model exciton Hamiltonian. These features are useful for studying excited-state dynamics in condensed molecular systems based on the ab initio electronic structure theory.

  16. Improving BDS Autonomous Orbit Determination Performance Using Onboard Accelerometers

    Directory of Open Access Journals (Sweden)

    QIAO Jing

    2017-05-01

    Full Text Available Autonomous orbit determination is a crucial step for GNSS development to improve GNSS vulnerability, integrity, reliability and robustness. The newly launched BeiDou (BD satellites are capable of conducting satellite to satellite tracking (SST, which can be used for autonomous orbit determination. However, using SST data only, the BD satellite system (BDS will have whole constellation rotation in the absence of absolute constraints from ground or other celestial body over time, due to various force perturbations. The perturbations can be categorized into conservative forces and non-conservative forces. The conservative forces, such as the Earth non-spherical perturbations, tidal perturbation, the solar, lunar and other third-body perturbations, can be precisely modeled with latest force models. The non-conservative forces (i.e. Solar Radiation Pressure (SRP, on the other hand, are difficult to be modeled precisely, which are the main factors affecting satellite orbit determination accuracy. In recent years, accelerometers onboard satellites have been used to directly measure the non-conservative forces for gravity recovery and atmosphere study, such as GRACE, CHAMP, and GOCE missions. This study investigates the feasibility to use accelerometers onboard BD satellites to improve BD autonomous orbit determination accuracy and service span. Using simulated BD orbit and SST data, together with the error models of existing space-borne accelerometers, the orbit determination accuracy for BD constellation is evaluated using either SST data only or SST data with accelerometers. An empirical SRP model is used to extract non-conservative forces. The simulation results show that the orbit determination accuracy using SST with accelerometers is significantly better than that with SST data only. Assuming 0.33 m random noises and decimeter level signal transponder system biases in SST data, IGSO and MEO satellites decimeter level orbit accuracy can be

  17. Filter Strategies for Mars Science Laboratory Orbit Determination

    Science.gov (United States)

    Thompson, Paul F.; Gustafson, Eric D.; Kruizinga, Gerhard L.; Martin-Mur, Tomas J.

    2013-01-01

    The Mars Science Laboratory (MSL) spacecraft had ambitious navigation delivery and knowledge accuracy requirements for landing inside Gale Crater. Confidence in the orbit determination (OD) solutions was increased by investigating numerous filter strategies for solving the orbit determination problem. We will discuss the strategy for the different types of variations: for example, data types, data weights, solar pressure model covariance, and estimating versus considering model parameters. This process generated a set of plausible OD solutions that were compared to the baseline OD strategy. Even implausible or unrealistic results were helpful in isolating sensitivities in the OD solutions to certain model parameterizations or data types.

  18. Transition from direct to inverted charge transport Marcus regions in molecular junctions via molecular orbital gating

    Science.gov (United States)

    Yuan, Li; Wang, Lejia; Garrigues, Alvar R.; Jiang, Li; Annadata, Harshini Venkata; Anguera Antonana, Marta; Barco, Enrique; Nijhuis, Christian A.

    2018-04-01

    Solid-state molecular tunnel junctions are often assumed to operate in the Landauer regime, which describes essentially activationless coherent tunnelling processes. In solution, on the other hand, charge transfer is described by Marcus theory, which accounts for thermally activated processes. In practice, however, thermally activated transport phenomena are frequently observed also in solid-state molecular junctions but remain poorly understood. Here, we show experimentally the transition from the Marcus to the inverted Marcus region in a solid-state molecular tunnel junction by means of intra-molecular orbital gating that can be tuned via the chemical structure of the molecule and applied bias. In the inverted Marcus region, charge transport is incoherent, yet virtually independent of temperature. Our experimental results fit well to a theoretical model that combines Landauer and Marcus theories and may have implications for the interpretation of temperature-dependent charge transport measurements in molecular junctions.

  19. Influence of the Choice of Lunar Gravity Model on Orbit Determination for Lunar Orbiters

    Directory of Open Access Journals (Sweden)

    Young-Rok Kim

    2018-01-01

    Full Text Available We examine the influence of the lunar gravity model on the orbit determination (OD of a lunar orbiter operating in a 100 km high, lunar polar orbit. Doppler and sequential range measurements by three Deep Space Network antennas and one Korea Deep Space Antenna were used. For measurement simulation and OD analysis, STK11 and ODTK6 were utilized. GLGM2, LP100K, LP150Q, GRAIL420A, and GRAIL660B were used for investigation of lunar gravity model selection effect. OD results were assessed by position and velocity uncertainties with error covariance and an external orbit comparison using simulated true orbit. The effect of the lunar gravity models on the long-term OD, degree and order level, measurement-acquisition condition, and lunar altitude was investigated. For efficiency verification, computational times for the five lunar gravity models were compared. Results showed that significant improvements to OD accuracy are observed by applying a GRAIL-based model; however, applying a full order and degree gravity modeling is not always the best strategy, owing to the computational burden. Consequently, we consider that OD using GRAIL660B with 70 × 70 degree and order is the most efficient strategy for mission preanalysis. This study provides useful guideline for KPLO OD analysis during nominal mission operation.

  20. Precision orbit determination performance for CryoSat-2

    Science.gov (United States)

    Schrama, Ernst

    2018-01-01

    In this paper we discuss our efforts to perform precision orbit determination (POD) of CryoSat-2 which depends on Doppler and satellite laser ranging tracking data. A dynamic orbit model is set-up and the residuals between the model and the tracking data is evaluated. The average r.m.s. of the 10 s averaged Doppler tracking pass residuals is approximately 0.39 mm/s; and the average of the laser tracking pass residuals becomes 1.42 cm. There are a number of other tests to verify the quality of the orbit solution, we compare our computed orbits against three independent external trajectories provided by the CNES. The CNES products are part of the CryoSat-2 products distributed by ESA. The radial differences of our solution relative to the CNES precision orbits shows an average r.m.s. of 1.25 cm between Jun-2010 and Apr-2017. The SIRAL altimeter crossover difference statistics demonstrate that the quality of our orbit solution is comparable to that of the POE solution computed by the CNES. In this paper we will discuss three important changes in our POD activities that have brought the orbit performance to this level. The improvements concern the way we implement temporal gravity accelerations observed by GRACE; the implementation of ITRF2014 coordinates and velocities for the DORIS beacons and the SLR tracking sites. We also discuss an adjustment of the SLR retroreflector position within the satellite reference frame. An unexpected result is that we find a systematic difference between the median of the 10 s Doppler tracking residuals which displays a statistically significant pattern in the South Atlantic Anomaly (SSA) area where the median of the velocity residuals varies in the range of -0.15 to +0.15 mm/s.

  1. Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

    International Nuclear Information System (INIS)

    Wang, B.-C.; Liao, H.-R.; Chang, J.-C.; Chen Likey; Yeh, J.-T.

    2007-01-01

    Recently, triphenylamine (TPA), 4,4'-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results

  2. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations.

    Science.gov (United States)

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

    2014-10-14

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We highlight the advantages of (close to) exact Kohn-Sham orbitals and orbital energies for a simple description, very often as just a single orbital-to-orbital transition, of molecular excitations. Benchmark calculations are performed for the statistical average of orbital potentials (SAOP) functional for the potential [J. Chem. Phys. 2000, 112, 1344; 2001, 114, 652], which approximates the true Kohn-Sham potential much better than LDA, GGA, mGGA, and hybrid potentials do. An accurate Kohn-Sham potential does not only perform satisfactorily for calculated vertical excitation energies of both valence and Rydberg transitions but also exhibits appealing properties of the KS orbitals including occupied orbital energies close to ionization energies, virtual-occupied orbital energy gaps very close to excitation energies, realistic shapes of virtual orbitals, leading to straightforward interpretation of most excitations as single orbital transitions. We stress that such advantages are completely lost in time-dependent Hartree-Fock and partly in hybrid approaches. Many excitations and excitation energies calculated with local density, generalized gradient, and hybrid functionals are spurious. There is, with an accurate KS, or even the LDA or GGA potentials, nothing problematic about the "band gap" in molecules: the HOMO-LUMO gap is close to the first excitation energy (the optical gap).

  3. Intermediate L-K molecular orbital radiation from heavy ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.H.; Jaeger, H.U.; Richter, H.; Woittennek, H.

    1975-09-01

    The structure of x-ray continua observed recently in violent collisions between intermediate mass atoms can be explained by a superposition of K molecular orbital (KMO) radiation and of an intermediate L-K molecular orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. (author)

  4. Intermediate L-K molecular-orbital radiation from heavy ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.H.; Jaeger, H.U.; Richter, H.; Woittennek, H.

    1976-01-01

    The structure of X-ray continua observed recently in violent collisions between mean-mass atoms can be explained by a superposition of K molecular orbital (KMO) radiation and an intermediate L-K molecular orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. (Auth.)

  5. Orbit Determination with Very Short Arcs: Admissible Regions

    Science.gov (United States)

    Gronchi, G. F.; Milani, A.; de'Michieli Vitturi, M.; Knezevic, Z.

    2004-05-01

    Contemporary observational surveys provide a huge number of detections of small solar system bodies, in particular of asteroids. These have to be reduced in real time in order to optimize the observational strategy and to select the targets for the follow-up and for the subsequent determination of an orbit. Typically, reported astrometry consists of few positions over a short time span, and this information is often not enough to compute a preliminary orbit and perform an identification. Classical methods for preliminary orbit determination based on three observations fail in such cases, and a new approach is necessary to cope with the problem. We introduce the concept of attributable, which is a vector composed by two angles and two angular velocities at a given time. It is then shown that the missing values (geocentric range and range rate), necessary for the computation of an orbit, can be constrained to a compact set that we call admissible region (AR). The latter is defined on the basis of requirements that the body belongs to the solar system, that it is not a satellite of the Earth, and that it is not a "shooting star" (very close and very small). A mathematical description of the AR is given, together with the proof of its topological properties: it turns out that the AR cannot have more than two connected components. A sampling of the AR can be performed by means of a Delaunay triangulation. A finite number of six-parameter sets of initial conditions are thus defined, with each node of triangulation representing a Virtual Asteroid for which it is possible to propagate the corresponding orbit and to predict ephemerides.

  6. Improved DORIS accuracy for precise orbit determination and geodesy

    Science.gov (United States)

    Willis, Pascal; Jayles, Christian; Tavernier, Gilles

    2004-01-01

    In 2001 and 2002, 3 more DORIS satellites were launched. Since then, all DORIS results have been significantly improved. For precise orbit determination, 20 cm are now available in real-time with DIODE and 1.5 to 2 cm in post-processing. For geodesy, 1 cm precision can now be achieved regularly every week, making now DORIS an active part of a Global Observing System for Geodesy through the IDS.

  7. Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers.

    Science.gov (United States)

    Heera, Thekinneydath Rajan; Cindrella, Louis

    2010-03-01

    The relationship between structure and photo electrochemical property of ten natural pigments from plants, insects and microbes has been analyzed using density functional theory (DFT) at the B3LYP/6-31G(d) level. The essential parameters for their photoelectrochemical behaviour such as ground state geometries, electronic transition energies and oxidation potentials are computed. The attachment tendency of the anchoring groups, expressed as the deprotonation order, is determined by calculating the proton affinities at different sites of the molecules. A thorough analysis of the charge flow dynamics in the molecular orbitals (HOMO and LUMO) of these molecules has been carried out and presented to emphasize the role of these orbitals in effective charge separation, the important feature of photosensitizers for DSSC. This study highlights that the flexible spatial orientation provided by the bridging aliphatic unsaturation favours the oscillator strength and the hydroxyl anchor group attached to the ring of delocalized pi electron cloud acts as the effective anchor.

  8. CODE's new solar radiation pressure model for GNSS orbit determination

    Science.gov (United States)

    Arnold, D.; Meindl, M.; Beutler, G.; Dach, R.; Schaer, S.; Lutz, S.; Prange, L.; Sośnica, K.; Mervart, L.; Jäggi, A.

    2015-08-01

    The Empirical CODE Orbit Model (ECOM) of the Center for Orbit Determination in Europe (CODE), which was developed in the early 1990s, is widely used in the International GNSS Service (IGS) community. For a rather long time, spurious spectral lines are known to exist in geophysical parameters, in particular in the Earth Rotation Parameters (ERPs) and in the estimated geocenter coordinates, which could recently be attributed to the ECOM. These effects grew creepingly with the increasing influence of the GLONASS system in recent years in the CODE analysis, which is based on a rigorous combination of GPS and GLONASS since May 2003. In a first step we show that the problems associated with the ECOM are to the largest extent caused by the GLONASS, which was reaching full deployment by the end of 2011. GPS-only, GLONASS-only, and combined GPS/GLONASS solutions using the observations in the years 2009-2011 of a global network of 92 combined GPS/GLONASS receivers were analyzed for this purpose. In a second step we review direct solar radiation pressure (SRP) models for GNSS satellites. We demonstrate that only even-order short-period harmonic perturbations acting along the direction Sun-satellite occur for GPS and GLONASS satellites, and only odd-order perturbations acting along the direction perpendicular to both, the vector Sun-satellite and the spacecraft's solar panel axis. Based on this insight we assess in the third step the performance of four candidate orbit models for the future ECOM. The geocenter coordinates, the ERP differences w. r. t. the IERS 08 C04 series of ERPs, the misclosures for the midnight epochs of the daily orbital arcs, and scale parameters of Helmert transformations for station coordinates serve as quality criteria. The old and updated ECOM are validated in addition with satellite laser ranging (SLR) observations and by comparing the orbits to those of the IGS and other analysis centers. Based on all tests, we present a new extended ECOM which

  9. Precision GPS orbit determination strategies for an earth orbiter and geodetic tracking system

    Science.gov (United States)

    Lichten, Stephen M.; Bertiger, Willy I.; Border, James S.

    1988-01-01

    Data from two 1985 GPS field tests were processed and precise GPS orbits were determined. With a combined carrier phase and pseudorange, the 1314-km repeatability improves substantially to 5 parts in 10 to the 9th (0.6 cm) in the north and 2 parts in 10 to the 8th (2-3 cm) in the other components. To achieve these levels of repeatability and accuracy, it is necessary to fine-tune the GPS solar radiation coefficients and ground station zenith tropospheric delays.

  10. Molecular models of zinc phthalocyanines: semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

    International Nuclear Information System (INIS)

    Gantchev, Tsvetan G.; van Lier, Johan E.; Hunting, Darel J.

    2005-01-01

    To build 3D-molecular models of Zinc-phthalocyanines (ZnPc) and to study their diverse chemical and photosensitization properties, we performed quantum mechanical molecular orbital (MO) semi-empirical (AM1) computations of the ground, excited singlet and triplet states as well as free radical (ionic) species. RHF and UHF (open shell) geometry optimizations led to near-perfect symmetrical ZnPc. Predicted ionization potentials (IP), electron affinities (EA) and lowest electronic transitions of ZnPc are in good agreement with the published experimental and theoretical data. The computation-derived D 4h /D 2h -symmetry 3D-structures of ground and excited states and free radicals of ZnPc, together with the frontier orbital energies and Mulliken electron population analysis enabled us to build robust molecular models. These models were used to predict important chemical-reactivity entities such as global electronegativity (χ), hardness (η) and local softness based on Fukui-functions analysis. Examples of molecular mechanics (MM) applications of the 3D-molecular models are presented as approaches to evaluate solvation free energy (ΔG 0 ) solv and to estimate ground- and excited- state oxidation/reduction potentials as well as intermolecular interactions and stability of ground and excited state dimers (exciplexes) and radical ion-pairs

  11. Study on the ionization of 1sσ molecular orbital in slow asymmetric collisions

    International Nuclear Information System (INIS)

    Sigaud, G.M.

    1985-01-01

    A model, based on the adiabatic perturbation theory, is proposed to the ionization of the 1sσ molecular orbital in slow asymmetric collisions. The extension of the model to less adiabatic collisions is made by imposing an asymptotic matching with the semiclassical approximation. The transient molecular state wavefunction is evaluated using an effective charge, which is dependent on the internuclear separation distance, for the projectile-target-atom-system. This procedure simulates both the screening due to the external electrons and the modifications on the electronic wavefunction due to the nuclei relative motion. The direct Coulomb ionization cross-section of the 1sσ molecular orbital is calculated for projectiles following hyperbolic paths in terms of this effective charge. At the same time, X-rays production cross-sections for the K-shell of thick targets of Ti and Fe are determined for incident beams of D, He, C, N and O, with energy range between 0,20 and 4,00 MeV. The comparison between the proposed model and the obtained experimental data shows that, for this energy range, two other processes, besides direct ionization, contribute to X-rays production. These processes, namely the recoil of the target-atom in its matrix and the electron capture by the projectile, are discussed in the light of theoretical models existent in the literature. (author)

  12. Improving GLONASS Precise Orbit Determination through Data Connection

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2015-12-01

    Full Text Available In order to improve the precision of GLONASS orbits, this paper presents a method to connect the data segments of a single station-satellite pair to increase the observation continuity and, consequently, the strength of the precise orbit determination (POD solution. In this method, for each GLONASS station-satellite pair, the wide-lane ambiguities derived from the Melbourne–Wübbena combination are statistically tested and corrected for phase integer offsets and then the same is carried out for the narrow-lane ambiguities calculated from the POD solution. An experimental validation was carried out using one-month GNSS data of a global network with 175 IGS stations. The result shows that, on average, 27.1% of the GLONASS station-satellite pairs with multiple data segments could be connected to a single long observation arc and, thus, only one ambiguity parameter was estimated. Using the connected data, the GLONASS orbit overlapping RMS at the day boundaries could be reduced by 19.2% in ideal cases with an averaged reduction of about 6.3%.

  13. GNSS satellite transmit power and its impact on orbit determination

    Science.gov (United States)

    Steigenberger, Peter; Thoelert, Steffen; Montenbruck, Oliver

    2018-06-01

    Antenna thrust is a small acceleration acting on Global Navigation Satellite System satellites caused by the transmission of radio navigation signals. Knowledge about the transmit power and the mass of the satellites is required for the computation of this effect. The actual transmit power can be obtained from measurements with a high-gain antenna and knowledge about the properties of the transmit and receive antennas as well as losses along the propagation path. Transmit power measurements for different types of GPS, GLONASS, Galileo, and BeiDou-2 satellites were taken with a 30-m dish antenna of the German Aerospace Center (DLR) located at its ground station in Weilheim. For GPS, total L-band transmit power levels of 50-240 W were obtained, 20-135 W for GLONASS, 95-265 W for Galileo, and 130-185 W for BeiDou-2. The transmit power differs usually only slightly for individual spacecraft within one satellite block. An exception are the GLONASS-M satellites where six subgroups with different transmit power levels could be identified. Considering the antenna thrust in precise orbit determination of GNSS satellites decreases the orbital radius by 1-27 mm depending on the transmit power, the satellite mass, and the orbital period.

  14. Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

    Science.gov (United States)

    Zhao, Xin; Geskin, Victor; Stadler, Robert

    2017-03-01

    Destructive quantum interference (DQI) in single molecule electronics is a purely quantum mechanical effect and is entirely defined by the inherent properties of the molecule in the junction such as its structure and symmetry. This definition of DQI by molecular properties alone suggests its relation to other more general concepts in chemistry as well as the possibility of deriving simple models for its understanding and molecular device design. Recently, two such models have gained a wide spread attention, where one was a graphical scheme based on visually inspecting the connectivity of the carbon sites in conjugated π systems in an atomic orbital (AO) basis and the other one puts the emphasis on the amplitudes and signs of the frontier molecular orbitals (MOs). There have been discussions on the range of applicability for these schemes, but ultimately conclusions from topological molecular Hamiltonians should not depend on whether they are drawn from an AO or a MO representation, as long as all the orbitals are taken into account. In this article, we clarify the relation between both models in terms of the zeroth order Green's function and compare their predictions for a variety of systems. From this comparison, we conclude that for a correct description of DQI from a MO perspective, it is necessary to include the contributions from all MOs rather than just those from the frontier orbitals. The cases where DQI effects can be successfully predicted within a frontier orbital approximation we show them to be limited to alternant even-membered hydrocarbons, as a direct consequence of the Coulson-Rushbrooke pairing theorem in quantum chemistry.

  15. On the basis of molecular orbitals for relativistic bound systems of many bodies

    International Nuclear Information System (INIS)

    Cook, A.H.

    1987-09-01

    The quasi-relativistic Hamiltonian for bound states of many bodies proposed in previous articles (Cook, 1986, 1987a) is shown to provide a basis for the molecular orbital scheme of constructing wavefunctions and calculating eigenenergies. (author). 5 refs

  16. Improved Space Object Orbit Determination Using CMOS Detectors

    Science.gov (United States)

    Schildknecht, T.; Peltonen, J.; Sännti, T.; Silha, J.; Flohrer, T.

    2014-09-01

    CMOS-sensors, or in general Active Pixel Sensors (APS), are rapidly replacing CCDs in the consumer camera market. Due to significant technological advances during the past years these devices start to compete with CCDs also for demanding scientific imaging applications, in particular in the astronomy community. CMOS detectors offer a series of inherent advantages compared to CCDs, due to the structure of their basic pixel cells, which each contains their own amplifier and readout electronics. The most prominent advantages for space object observations are the extremely fast and flexible readout capabilities, feasibility for electronic shuttering and precise epoch registration, and the potential to perform image processing operations on-chip and in real-time. The major challenges and design drivers for ground-based and space-based optical observation strategies have been analyzed. CMOS detector characteristics were critically evaluated and compared with the established CCD technology, especially with respect to the above mentioned observations. Similarly, the desirable on-chip processing functionalities which would further enhance the object detection and image segmentation were identified. Finally, we simulated several observation scenarios for ground- and space-based sensor by assuming different observation and sensor properties. We will introduce the analyzed end-to-end simulations of the ground- and space-based strategies in order to investigate the orbit determination accuracy and its sensitivity which may result from different values for the frame-rate, pixel scale, astrometric and epoch registration accuracies. Two cases were simulated, a survey using a ground-based sensor to observe objects in LEO for surveillance applications, and a statistical survey with a space-based sensor orbiting in LEO observing small-size debris in LEO. The ground-based LEO survey uses a dynamical fence close to the Earth shadow a few hours after sunset. For the space-based scenario

  17. A brief introduction to molecular orbital theory of simple polyatomic molecules for undergraduate chemistry students

    Directory of Open Access Journals (Sweden)

    Ione M. Baibich

    2012-01-01

    Full Text Available A simple, four-step method for better introducing undergraduate students to the fundamentals of molecular orbital (MO theory of the polyatomic molecules H2O, NH3, BH3 and SiH4 using group theory is reported. These molecules serve to illustrate the concept of ligand group orbitals (LGOs and subsequent construction of MO energy diagrams on the basis of molecular symmetry requirements.

  18. Modification of an impulse-factoring orbital transfer technique to account for orbit determination and maneuver execution errors

    Science.gov (United States)

    Kibler, J. F.; Green, R. N.; Young, G. R.; Kelly, M. G.

    1974-01-01

    A method has previously been developed to satisfy terminal rendezvous and intermediate timing constraints for planetary missions involving orbital operations. The method uses impulse factoring in which a two-impulse transfer is divided into three or four impulses which add one or two intermediate orbits. The periods of the intermediate orbits and the number of revolutions in each orbit are varied to satisfy timing constraints. Techniques are developed to retarget the orbital transfer in the presence of orbit-determination and maneuver-execution errors. Sample results indicate that the nominal transfer can be retargeted with little change in either the magnitude (Delta V) or location of the individual impulses. Additonally, the total Delta V required for the retargeted transfer is little different from that required for the nominal transfer. A digital computer program developed to implement the techniques is described.

  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. Stable Molecular Diodes Based on π-π Interactions of the Molecular Frontier Orbitals with Graphene Electrodes.

    Science.gov (United States)

    Song, Peng; Guerin, Sarah; Tan, Sherman Jun Rong; Annadata, Harshini Venkata; Yu, Xiaojiang; Scully, Micheál; Han, Ying Mei; Roemer, Max; Loh, Kian Ping; Thompson, Damien; Nijhuis, Christian A

    2018-03-01

    In molecular electronics, it is important to control the strength of the molecule-electrode interaction to balance the trade-off between electronic coupling strength and broadening of the molecular frontier orbitals: too strong coupling results in severe broadening of the molecular orbitals while the molecular orbitals cannot follow the changes in the Fermi levels under applied bias when the coupling is too weak. Here, a platform based on graphene bottom electrodes to which molecules can bind via π-π interactions is reported. These interactions are strong enough to induce electronic function (rectification) while minimizing broadening of the molecular frontier orbitals. Molecular tunnel junctions are fabricated based on self-assembled monolayers (SAMs) of Fc(CH 2 ) 11 X (Fc = ferrocenyl, X = NH 2 , Br, or H) on graphene bottom electrodes contacted to eutectic alloy of gallium and indium top electrodes. The Fc units interact more strongly with graphene than the X units resulting in SAMs with the Fc at the bottom of the SAM. The molecular diodes perform well with rectification ratios of 30-40, and they are stable against bias stressing under ambient conditions. Thus, tunnel junctions based on graphene with π-π molecule-electrode coupling are promising platforms to fabricate stable and well-performing molecular diodes. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding

    Science.gov (United States)

    Nishimoto, Yoshio; Fedorov, Dmitri G.

    2018-02-01

    The exactly analytic gradient is derived and implemented for the fragment molecular orbital (FMO) method combined with density-functional tight-binding (DFTB) using adaptive frozen orbitals. The response contributions which arise from freezing detached molecular orbitals on the border between fragments are computed by solving Z-vector equations. The accuracy of the energy, its gradient, and optimized structures is verified on a set of representative inorganic materials and polypeptides. FMO-DFTB is applied to optimize the structure of a silicon nano-wire, and the results are compared to those of density functional theory and experiment. FMO accelerates the DFTB calculation of a boron nitride nano-ring with 7872 atoms by a factor of 406. Molecular dynamics simulations using FMO-DFTB applied to a 10.7 μm chain of boron nitride nano-rings, consisting of about 1.2 × 106 atoms, reveal the rippling and twisting of nano-rings at room temperature.

  2. Determination of orbitals for use in configuration interaction calculations

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Davidson, E.R.; Ruedenberg, K.; Hinze, J.

    1978-01-01

    For a full configuration interaction (CI) calculation the choice of orbitals is completely irrelevant, i.e., the calculated wavefunction is unaffected by an arbitrary unitary transformation of the orbitals; it depends only on the space spanned by the original basis set. For most chemical systems it is not possible to realistically carry out a full CI calculation, so that specification of the orbital set is important. Even for less-than-full CI calculations, it can be shown, however, that for certain types of calculations the wavefunction is unaffected by restricted transformations among the orbital set. For example, for CI calculations based on a single configuration plus a complete set of excitations of a given type (single, double, etc.), the calculated wavefunction is independent of transformations among the set of occupied orbitals and among the set of virtual orbitals. The wavefunction does, however, depend on transformations which mix the occupied and virtual orbitals

  3. Quantum chemical approaches: semiempirical molecular orbital and hybrid quantum mechanical/molecular mechanical techniques.

    Science.gov (United States)

    Bryce, Richard A; Hillier, Ian H

    2014-01-01

    The use of computational quantum chemical methods to aid drug discovery is surveyed. An overview of the various computational models spanning ab initio, density function theory, semiempirical molecular orbital (MO), and hybrid quantum mechanical (QM)/molecular mechanical (MM) methods is given and their strengths and weaknesses are highlighted, focussing on the challenge of obtaining the accuracy essential for them to make a meaningful contribution to drug discovery. Particular attention is given to hybrid QM/MM and semiempirical MO methods which have the potential to yield the necessary accurate predictions of macromolecular structure and reactivity. These methods are shown to have advanced the study of many aspects of substrate-ligand interactions relevant to drug discovery. Thus, the successful parametrization of semiempirical MO methods and QM/MM methods can be used to model noncovalent substrate-protein interactions, and to lead to improved scoring functions. QM/MM methods can be used in crystal structure refinement and are particularly valuable for modelling covalent protein-ligand interactions and can thus aid the design of transition state analogues. An extensive collection of examples from the areas of metalloenzyme structure, enzyme inhibition, and ligand binding affinities and scoring functions are used to illustrate the power of these techniques.

  4. X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique.

    Science.gov (United States)

    Genoni, Alessandro

    2013-07-09

    Following the X-ray constrained wave function approach proposed by Jayatilaka, we have devised a new technique that allows to extract molecular orbitals strictly localized on small molecular fragments from sets of experimental X-ray structure factors amplitudes. Since the novel strategy enables to obtain electron distributions that have quantum mechanical features and that can be easily interpreted in terms of traditional chemical concepts, the method can be also considered as a new useful tool for the determination and the analysis of charge densities from high-resolution X-ray experiments. In this paper, we describe in detail the theory of the new technique, which, in comparison to our preliminary work, has been improved both treating the effects of isotropic secondary extinctions and introducing a new protocol to halt the fitting procedure against the experimental X-ray scattering data. The performances of the novel strategy have been studied both in function of the basis-sets flexibility and in function of the quality of the considered crystallographic data. The tests performed on four different systems (α-glycine, l-cysteine, (aminomethyl)phosphonic acid and N-(trifluoromethyl)formamide) have shown that the achievement of good statistical agreements with the experimental measures mainly depends on the quality of the crystal structures (i.e., geometry positions and thermal parameters) used in the X-ray constrained calculations. Finally, given the reliable transferability of the obtained Extremely Localized Molecular Orbitals (ELMOs), we envisage to exploit the novel approach to construct new ELMOs databases suited to the development of linear-scaling methods for the refinement of macromolecular crystal structures.

  5. Application of Semi-analytical Satellite Theory orbit propagator to orbit determination for space object catalog maintenance

    Science.gov (United States)

    Setty, Srinivas J.; Cefola, Paul J.; Montenbruck, Oliver; Fiedler, Hauke

    2016-05-01

    Catalog maintenance for Space Situational Awareness (SSA) demands an accurate and computationally lean orbit propagation and orbit determination technique to cope with the ever increasing number of observed space objects. As an alternative to established numerical and analytical methods, we investigate the accuracy and computational load of the Draper Semi-analytical Satellite Theory (DSST). The standalone version of the DSST was enhanced with additional perturbation models to improve its recovery of short periodic motion. The accuracy of DSST is, for the first time, compared to a numerical propagator with fidelity force models for a comprehensive grid of low, medium, and high altitude orbits with varying eccentricity and different inclinations. Furthermore, the run-time of both propagators is compared as a function of propagation arc, output step size and gravity field order to assess its performance for a full range of relevant use cases. For use in orbit determination, a robust performance of DSST is demonstrated even in the case of sparse observations, which is most sensitive to mismodeled short periodic perturbations. Overall, DSST is shown to exhibit adequate accuracy at favorable computational speed for the full set of orbits that need to be considered in space surveillance. Along with the inherent benefits of a semi-analytical orbit representation, DSST provides an attractive alternative to the more common numerical orbit propagation techniques.

  6. Orbit Determination for the Lunar Reconnaissance Orbiter Using an Extended Kalman Filter

    Science.gov (United States)

    Slojkowski, Steven; Lowe, Jonathan; Woodburn, James

    2015-01-01

    Since launch, the FDF has performed daily OD for LRO using the Goddard Trajectory Determination System (GTDS). GTDS is a batch least-squares (BLS) estimator. The tracking data arc for OD is 36 hours. Current operational OD uses 200 x 200 lunar gravity, solid lunar tides, solar radiation pressure (SRP) using a spherical spacecraft area model, and point mass gravity for the Earth, Sun, and Jupiter. LRO tracking data consists of range and range-rate measurements from: Universal Space Network (USN) stations in Sweden, Germany, Australia, and Hawaii. A NASA antenna at White Sands, New Mexico (WS1S). NASA Deep Space Network (DSN) stations. DSN data was sparse and not included in this study. Tracking is predominantly (50) from WS1S. The OD accuracy requirements are: Definitive ephemeris accuracy of 500 meters total position root-mean-squared (RMS) and18 meters radial RMS. Predicted orbit accuracy less than 800 meters root sum squared (RSS) over an 84-hour prediction span.

  7. Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

    Science.gov (United States)

    Langhoff, P. W.; Winstead, C. L.

    Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

  8. [OsF6]x−: Molecular Models for Spin-Orbit Entangled Phenomena

    DEFF Research Database (Denmark)

    Pedersen, Kasper Steen; Woodruff, Daniel N.; Singh, Saurabh Kumar

    2017-01-01

    Heavy 5d elements, like osmium, feature strong spin-orbit interactions which are at the origin of exotic physical behaviors. Revealing the full potential of, for example, novel osmium oxide materials (“osmates”) is however contingent upon a detailed understanding of the local single-ion propertie...... state was elucidated; mirroring the osmium electronic structure in osmates. The realization of such molecular model systems provides a unique chemical playground to engineer materials exhibiting spin-orbit entangled phenomena....

  9. Precise Orbit Determination of GPS Satellites Using Phase Observables

    Directory of Open Access Journals (Sweden)

    Myung-Kook Jee

    1997-12-01

    Full Text Available The accuracy of user position by GPS is heavily dependent upon the accuracy of satellite position which is usually transmitted to GPS users in radio signals. The real-time satellite position information directly obtained from broadcast ephimerides has the accuracy of 3 x 10 meters which is very unsatisfactory to measure 100km baseline to the accuracy of less than a few mili-meters. There are globally at present seven orbit analysis centers capable of generating precise GPS ephimerides and their orbit quality is of the order of about 10cm. Therefore, precise orbit model and phase processing technique were reviewed and consequently precise GPS ephimerides were produced after processing the phase observables of 28 global GPS stations for 1 day. Initial 6 orbit parameters and 2 solar radiation coefficients were estimated using batch least square algorithm and the final results were compared with the orbit of IGS, the International GPS Service for Geodynamics.

  10. Molecular integrals for exponential-type orbitals using hyperspherical harmonics

    DEFF Research Database (Denmark)

    Avery, James Emil; Avery, John Scales

    2015-01-01

    -dimensional hypersphere. Using this projection, Fock was able to show that the Fourier transforms of Coulomb Sturmian basis functions are very simply related to four-dimensional hyperspherical harmonics.With the help of Fock's relationships and the theory of hyperspherical harmonics we are able to evaluate molecular...

  11. Enhanced Magnetoresistance in Molecular Junctions by Geometrical Optimization of Spin-Selective Orbital Hybridization.

    Science.gov (United States)

    Rakhmilevitch, David; Sarkar, Soumyajit; Bitton, Ora; Kronik, Leeor; Tal, Oren

    2016-03-09

    Molecular junctions based on ferromagnetic electrodes allow the study of electronic spin transport near the limit of spintronics miniaturization. However, these junctions reveal moderate magnetoresistance that is sensitive to the orbital structure at their ferromagnet-molecule interfaces. The key structural parameters that should be controlled in order to gain high magnetoresistance have not been established, despite their importance for efficient manipulation of spin transport at the nanoscale. Here, we show that single-molecule junctions based on nickel electrodes and benzene molecules can yield a significant anisotropic magnetoresistance of up to ∼200% near the conductance quantum G0. The measured magnetoresistance is mechanically tuned by changing the distance between the electrodes, revealing a nonmonotonic response to junction elongation. These findings are ascribed with the aid of first-principles calculations to variations in the metal-molecule orientation that can be adjusted to obtain highly spin-selective orbital hybridization. Our results demonstrate the important role of geometrical considerations in determining the spin transport properties of metal-molecule interfaces.

  12. Effect of lunar gravity models on Chang'E-2 orbit determination using VLBI tracking data

    Directory of Open Access Journals (Sweden)

    Erhu Wei

    2016-11-01

    Full Text Available The precise orbit determination of Chang'E-2 is the most important issue for successful mission and scientific applications, while the lunar gravity field model with big uncertainties has large effect on Chang'E-2 orbit determination. Recently, several new gravity models have been produced using the latest lunar satellites tracking data, such as LP165P, SGM150J, GL0900D and GRGM900C. In this paper, the four gravity models mentioned above were evaluated through the power spectra analysis, admittance and coherence analysis. Effect of four lunar gravity models on Chang'E-2 orbit determination performance is investigated and assessed using Very Long Baseline Interferometry (VLBI tracking data. The overlap orbit analysis, the posteriori data residual, and the orbit prediction are used to evaluate the orbit precision between successive arcs. The LP165P model has better orbit overlap performance than the SGM150J model for Chang'E-2100 km × 100 km orbit and the SGM150J model performs better for Chang'E-2100 km × 15 km orbit, while GL0900D and GRGM900C have the best orbit overlap results for the two types of Chang'E-2 orbit. For the orbit prediction, GRGM900C has the best orbit prediction performance in the four models.

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

    Science.gov (United States)

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

    2017-07-01

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

  14. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A., E-mail: jolson@fit.edu; Baum, J. Clayton, E-mail: cbaum@fit.edu [Department of Chemistry, Florida Institute of Technology, 150 West University Boulevard, Melbourne, Florida 32901 (United States); Novak, Mark J. [Department of Chemistry and Applied Biological Sciences, South Dakota School of Mines and Technology, 501 E. Saint Joseph Street, Rapid City, South Dakota 57701 (United States)

    2016-09-15

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ{sub ap}) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

  15. In silico simulations of tunneling barrier measurements for molecular orbital-mediated junctions: A molecular orbital theory approach to scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Terryn, Raymond J.; Sriraman, Krishnan; Olson, Joel A.; Baum, J. Clayton; Novak, Mark J.

    2016-01-01

    A new simulator for scanning tunneling microscopy (STM) is presented based on the linear combination of atomic orbitals molecular orbital (LCAO-MO) approximation for the effective tunneling Hamiltonian, which leads to the convolution integral when applied to the tip interaction with the sample. This approach intrinsically includes the structure of the STM tip. Through this mechanical emulation and the tip-inclusive convolution model, dI/dz images for molecular orbitals (which are closely associated with apparent barrier height, ϕ_a_p) are reported for the first time. For molecular adsorbates whose experimental topographic images correspond well to isolated-molecule quantum chemistry calculations, the simulator makes accurate predictions, as illustrated by various cases. Distortions in these images due to the tip are shown to be in accord with those observed experimentally and predicted by other ab initio considerations of tip structure. Simulations of the tunneling current dI/dz images are in strong agreement with experiment. The theoretical framework provides a solid foundation which may be applied to LCAO cluster models of adsorbate–substrate systems, and is extendable to emulate several aspects of functional STM operation.

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

    Science.gov (United States)

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

    2018-05-01

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

  17. Characterizing the Survey Strategy and Initial Orbit Determination Abilities of the NASA MCAT Telescope for Geosynchronous Orbital Debris Environmental Studies

    Science.gov (United States)

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

    2017-01-01

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

  18. An Empirical State Error Covariance Matrix Orbit Determination Example

    Science.gov (United States)

    Frisbee, Joseph H., Jr.

    2015-01-01

    State estimation techniques serve effectively to provide mean state estimates. However, the state error covariance matrices provided as part of these techniques suffer from some degree of lack of confidence in their ability to adequately describe the uncertainty in the estimated states. A specific problem with the traditional form of state error covariance matrices is that they represent only a mapping of the assumed observation error characteristics into the state space. Any errors that arise from other sources (environment modeling, precision, etc.) are not directly represented in a traditional, theoretical state error covariance matrix. First, consider that an actual observation contains only measurement error and that an estimated observation contains all other errors, known and unknown. Then it follows that a measurement residual (the difference between expected and observed measurements) contains all errors for that measurement. Therefore, a direct and appropriate inclusion of the actual measurement residuals in the state error covariance matrix of the estimate will result in an empirical state error covariance matrix. This empirical state error covariance matrix will fully include all of the errors in the state estimate. The empirical error covariance matrix is determined from a literal reinterpretation of the equations involved in the weighted least squares estimation algorithm. It is a formally correct, empirical state error covariance matrix obtained through use of the average form of the weighted measurement residual variance performance index rather than the usual total weighted residual form. Based on its formulation, this matrix will contain the total uncertainty in the state estimate, regardless as to the source of the uncertainty and whether the source is anticipated or not. It is expected that the empirical error covariance matrix will give a better, statistical representation of the state error in poorly modeled systems or when sensor performance

  19. Molecular orbital study of the chemisorption of carbon monoxide on a tungsten (100) surface

    International Nuclear Information System (INIS)

    Lee, T.H.; Rabalais, J.W.

    1978-01-01

    The adsorption energies of carbon monoxide chemisorbed at various sites on a tungsten (100) surface have been calculated by extended Hueckel molecular orbital theory (EHMO). The concept of a 'surface molecule' in which CO is bonded to an array of tungsten atoms Wsub(n) has been employed. Dissociative adsorption in which C occupies a four-fold, five-coordination site and O occupies either a four- or two-fold site has been found to be the most stable form for CO on a W surface. Stable one-fold and two-fold sites of molecularly adsorbed CO have also been found in which the CO group is normal to the surface plane and the C atom is nearest the surface. Adsorption energies and molecular orbitals for the stable molecularly and dissociatively adsorbed CO sites are compared with the experimental data on various types of adsorbed CO, i.e. virgin-, α-, and β-CO. Models are suggested for each of these adsorption types. The strongest bonding interactions occur between the CO 5sigma orbital and the totally symmetric 5d and 6s orbitals of the Wsub(n) cluster. Possible mechanisms for conversion of molecularly adsorbed CO to dissociatively adsorbed CO are proposed and the corresponding activation energies are estimated. (Auth.)

  20. Advanced Exoplanet Star Tracker for Orbit Self Determination, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — This proposal puts forth an innovative star tracker hardware sensor that allows for autonomous calculation of a spacecraft's orbit by employing Doppler Spectroscopy...

  1. Characterizing the Survey Strategy and Initial Orbit Determination Abilities of the NASA MCAT Telescope for Geosynchronous Orbital Debris Environmental Studies

    Science.gov (United States)

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

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

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

    Science.gov (United States)

    Li, Binzhe; Fang, Li

    2018-02-01

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

  3. Field theoretic approach to dynamical orbital localization in ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Thomas, Jordan W.; Iftimie, Radu; Tuckerman, Mark E.

    2004-01-01

    Techniques from gauge-field theory are employed to derive an alternative formulation of the Car-Parrinello ab initio molecular-dynamics method that allows maximally localized Wannier orbitals to be generated dynamically as the calculation proceeds. In particular, the Car-Parrinello Lagrangian is mapped onto an SU(n) non-Abelian gauge-field theory and the fictitious kinetic energy in the Car-Parrinello Lagrangian is modified to yield a fully gauge-invariant form. The Dirac gauge-fixing method is then employed to derive a set of equations of motion that automatically maintain orbital locality by restricting the orbitals to remain in the 'Wannier gauge'. An approximate algorithm for integrating the equations of motion that is stable and maintains orbital locality is then developed based on the exact equations of motion. It is shown in a realistic application (64 water molecules plus one hydrogen-chloride molecule in a periodic box) that orbital locality can be maintained with only a modest increase in CPU time. The ability to keep orbitals localized in an ab initio molecular-dynamics calculation is a crucial ingredient in the development of emerging linear scaling approaches

  4. A molecular orbital study on the oxidative decomposition of HFC-32

    International Nuclear Information System (INIS)

    Mochizuki, Yuji

    1999-03-01

    A series of ab initio molecular orbital calculations, in which Hartree-Fock, second-order Moeller-Plesset perturbation, density functional (B3LYP and BHandHLYP) levels of theory were used, was performed on the elementary reactions related to the oxidative decomposition of HFC-32 (CH 2 F 2 ) by hydroxyl (OH) radicals in a supercritical water condition (so-called SCWO). The whole process is written as CH 2 F 2 + 4OH → CO 2 + 2H 2 O + 2HF and consists of (1) H abstraction by OH to form H 2 O, (2) OH coupling to C-center, and (3) HF leaving to form C=O bond. Molecular geometries were optimized at each level of theory. The HF leaving was found to be the rate-determining step, but its barrier height was lowered by the reactive solvation with an extra H 2 O. Calculations implied that the SCWO of HFC-32 can proceed efficiently. (author)

  5. Implementation of a low-cost, commercial orbit determination system

    Science.gov (United States)

    Corrigan, Jim

    1994-01-01

    Traditional satellite and launch control systems have consisted of custom solutions requiring significant development and maintenance costs. These systems have typically been designed to support specific program requirements and are expensive to modify and augment after delivery. The expanding role of space in today's marketplace combined with the increased sophistication and capabilities of modern satellites has created a need for more efficient, lower cost solutions to complete command and control systems. Recent technical advances have resulted in commercial-off-the-shelf products which greatly reduce the complete life-cycle costs associated with satellite launch and control system procurements. System integrators and spacecraft operators have, however, been slow to integrate these commercial based solutions into a comprehensive command and control system. This is due, in part, to a resistance to change and the fact that many available products are unable to effectively communicate with other commercial products. The United States Air Force, responsible for the health and safety of over 84 satellites via its Air Force Satellite Control Network (AFSCN), has embarked on an initiative to prove that commercial products can be used effectively to form a comprehensive command and control system. The initial version of this system is being installed at the Air Force's Center for Research Support (CERES) located at the National Test Facility in Colorado Springs, Colorado. The first stage of this initiative involved the identification of commercial products capable of satisfying each functional element of a command and control system. A significant requirement in this product selection criteria was flexibility and ability to integrate with other available commercial products. This paper discusses the functions and capabilities of the product selected to provide orbit determination functions for this comprehensive command and control system.

  6. Failure of single electron descriptions of molecular orbital collision processes

    International Nuclear Information System (INIS)

    Elston, S.B.

    1978-01-01

    Inner-shell excitation occurring in low and moderate (keV range) energy collisions between light atomic and ionic systems is frequently describable in terms of molecular promotion mechanisms, which were extensively explored both theoretically and experimentally. The bulk of such studies have concentrated on processes understandable through the use of single- and independent-electron models. Nonetheless, it is possible to find cases of inner-shell excitation in relatively simple collision systems which involve nearly simultaneous multiple-electron transitions and transitions induced by inherently two-electron interactions. Evidence for these many- and nonindependent-electron phenomena in inner-shell excitation processes and the importance of considering such effects in the interpretation of collisionally induced excitation spectra is discussed. 13 references

  7. Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis

    NARCIS (Netherlands)

    Helmich-Paris, B.; Knecht, Stefan

    2017-01-01

    In the present article, we show how to formulate the partially contracted n-electron valence second-order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of orbital-energy denominators (OEDs). As atomic-orbital (AO) basis

  8. Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Jensen, Jan; Fedorov, Dmitri

    2013-01-01

    We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of ...

  9. Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

    OpenAIRE

    De Almeida, Wagner B.

    2000-01-01

    The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can ma...

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

    Science.gov (United States)

    Ibrahim, Mahmoud A A

    2011-10-24

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

  11. Fulde-Ferrell-Like Molecular States in Spin-Orbit Coupled Ultracold Fermi Gases

    Science.gov (United States)

    Ye, Chong; Fu, Li-Bin

    2017-08-01

    We study the molecular state in three-component Fermi gases with a single impurity of 6 Li immersing in a no-interacting Fermi sea of 40 K in the presence of an equal weight combination of Rashba-type and Dresselhaus-type spin-orbit coupling. In the region where the Fermi sea has two disjointed Fermi surfaces, we find that there are two Fulde-Ferrell-like molecular states with dominating contributions from the lower helicity branch. Decreasing the scattering length or the spin-orbit coupled Fermi energy, we find the Fulde-Ferrell-like molecular state with small center-of-mass momentum is always energy favored and the other one will suddenly disappear. Supported by the National Basic Research Program of China (973 Program) under Grant Nos. 2013CBA01502, 2013CB834100, and the National Natural Science Foundation of China under Grant Nos. 11374040, 11475027, 11575027, 11274051, and 11075020

  12. Finite-temperature orbital-free DFT molecular dynamics: Coupling PROFESS and QUANTUM ESPRESSO

    Science.gov (United States)

    Karasiev, Valentin V.; Sjostrom, Travis; Trickey, S. B.

    2014-12-01

    Implementation of orbital-free free-energy functionals in the PROFESS code and the coupling of PROFESS with the QUANTUM ESPRESSO code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations on the same footing (algorithms, thermostats, convergence parameters, etc.) as for Kohn-Sham (KS) DFT. All the non-interacting free-energy functionals implemented are single-point: the local density approximation (LDA; also known as finite-T Thomas-Fermi, ftTF), the second-order gradient approximation (SGA or finite-T gradient-corrected TF), and our recently introduced finite-T generalized gradient approximations (ftGGA). Elimination of the KS orbital bottleneck via orbital-free methodology enables high-T simulations on ordinary computers, whereas those simulations would be costly or even prohibitively time-consuming for KS molecular dynamics (MD) on very high-performance computer systems. Example MD simulations on H over a temperature range 2000 K ≤ T ≤4,000,000 K are reported, with timings on small clusters (16-128 cores) and even laptops. With respect to KS-driven calculations, the orbital-free calculations are between a few times through a few hundreds of times faster.

  13. Real-Time and Post-Processed Orbit Determination and Positioning

    Science.gov (United States)

    Bar-Sever, Yoaz E. (Inventor); Bertiger, William I. (Inventor); Dorsey, Angela R. (Inventor); Harvey, Nathaniel E. (Inventor); Lu, Wenwen (Inventor); Miller, Kevin J. (Inventor); Miller, Mark A. (Inventor); Romans, Larry J. (Inventor); Sibthorpe, Anthony J. (Inventor); Weiss, Jan P. (Inventor); hide

    2016-01-01

    Novel methods and systems for the accurate and efficient processing of real-time and latent global navigation satellite systems (GNSS) data are described. Such methods and systems can perform orbit determination of GNSS satellites, orbit determination of satellites carrying GNSS receivers, positioning of GNSS receivers, and environmental monitoring with GNSS data.

  14. 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.

  15. Orbit determination with the two-body integrals: III

    Science.gov (United States)

    Gronchi, G. F.; Baù, G.; Marò, S.

    2015-10-01

    We present the results of our investigation on the use of the two-body integrals to compute preliminary orbits by linking too short arcs of observations of celestial bodies. This work introduces a significant improvement with respect to the previous papers on the same subject: Gronchi et al. (2010, 2011). Here we find a univariate polynomial equation of degree 9 in the radial distance ρ of the orbit at the mean epoch of one of the two arcs. This is obtained by a combination of the algebraic integrals of the two-body problem. Moreover, the elimination step, which in Gronchi et al. (2010, 2011) was done by resultant theory coupled with the discrete Fourier transform, is here obtained by elementary calculations. We also show some numerical tests to illustrate the performance of the new algorithm.

  16. Determination of Orbiter and Carrier Aerodynamic Coefficients from Load Cell Measurements

    Science.gov (United States)

    Glenn, G. M.

    1976-01-01

    A method of determining orbiter and carrier total aerodynamic coefficients from load cell measurements is required to support the inert and the captive active flights of the ALT program. A set of equations expressing the orbiter and carrier total aerodynamic coefficients in terms of the load cell measurements, the sensed dynamics of the Boeing 747 (carrier) aircraft, and the relative geometry of the orbiter/carrier is derived.

  17. Investigation of the intermediate LK molecular orbital radiation in heavy ion-atom collisions

    International Nuclear Information System (INIS)

    Frank, W.; Kaun, K.-H.; Manfrass, P.

    1981-01-01

    The continuum consisting of an intensive low-energy and a high-energy components in heavy-ion atom collision systems with atomic numbers Z 1 , Z 2 > 28 is studied. The aim of the study is to prove that the C1 continuum cannot be caused by ridiative electron capture (REC) being molecular orbital (MO) radiation to the 2ptau level. It is shown that the comparison of the C1 yields obtained in Kr+Nb asymmetric collisions in gas and solid targets is associated with the formation of vacancies in the lower-Z collision partner and can be interpreted as quasimolecular radiation to the 2ptau orbital level. The strong suppression of the C2 component in the gas target experimets indicates that the MO radiation to the 1stau orbit is emitted preferentially in the two-collision process in symmetric and near-symmetric systems with Z 1 , Z 2 [ru

  18. Determination of fragment orbitals and LCFO MO's in semiempirical methods with overlap matrices

    International Nuclear Information System (INIS)

    Konstantinavicius, K.V.; Lazauskas, V.M.

    1988-01-01

    We propose a technique for a fragment stage solution of the Roothaan equations, allowing us to obtain fragment orbitals (FO's) and to form molecular orbitals (LCFO MO'S) for the molecule from them. As an example, in the Mulliken-Wolfsberg-Helmholtz (MWH) approximation we obtain the orbitals for fragments of the simplest hydrocarbon molecules and we compare them with the FO's found in the CNDO/2 approximation. We discuss the possibilities in perturbation theory for joining the fragments and for study of the properties of the molecules in the FO basis

  19. Research on the Effectiveness of Different Estimation Algorithm on the Autonomous Orbit Determination of Lagrangian Navigation Constellation

    Directory of Open Access Journals (Sweden)

    Youtao Gao

    2016-01-01

    Full Text Available The accuracy of autonomous orbit determination of Lagrangian navigation constellation will affect the navigation accuracy for the deep space probes. Because of the special dynamical characteristics of Lagrangian navigation satellite, the error caused by different estimation algorithm will cause totally different autonomous orbit determination accuracy. We apply the extended Kalman filter and the fading–memory filter to determinate the orbits of Lagrangian navigation satellites. The autonomous orbit determination errors are compared. The accuracy of autonomous orbit determination using fading-memory filter can improve 50% compared to the autonomous orbit determination accuracy using extended Kalman filter. We proposed an integrated Kalman fading filter to smooth the process of autonomous orbit determination and improve the accuracy of autonomous orbit determination. The square root extended Kalman filter is introduced to deal with the case of inaccurate initial error variance matrix. The simulations proved that the estimation method can affect the accuracy of autonomous orbit determination greatly.

  20. Comparison of ERBS orbit determination accuracy using batch least-squares and sequential methods

    Science.gov (United States)

    Oza, D. H.; Jones, T. L.; Fabien, S. M.; Mistretta, G. D.; Hart, R. C.; Doll, C. E.

    1991-01-01

    The Flight Dynamics Div. (FDD) at NASA-Goddard commissioned a study to develop the Real Time Orbit Determination/Enhanced (RTOD/E) system as a prototype system for sequential orbit determination of spacecraft on a DOS based personal computer (PC). An overview is presented of RTOD/E capabilities and the results are presented of a study to compare the orbit determination accuracy for a Tracking and Data Relay Satellite System (TDRSS) user spacecraft obtained using RTOS/E on a PC with the accuracy of an established batch least squares system, the Goddard Trajectory Determination System (GTDS), operating on a mainframe computer. RTOD/E was used to perform sequential orbit determination for the Earth Radiation Budget Satellite (ERBS), and the Goddard Trajectory Determination System (GTDS) was used to perform the batch least squares orbit determination. The estimated ERBS ephemerides were obtained for the Aug. 16 to 22, 1989, timeframe, during which intensive TDRSS tracking data for ERBS were available. Independent assessments were made to examine the consistencies of results obtained by the batch and sequential methods. Comparisons were made between the forward filtered RTOD/E orbit solutions and definitive GTDS orbit solutions for ERBS; the solution differences were less than 40 meters after the filter had reached steady state.

  1. Comparison of ERBS orbit determination accuracy using batch least-squares and sequential methods

    Science.gov (United States)

    Oza, D. H.; Jones, T. L.; Fabien, S. M.; Mistretta, G. D.; Hart, R. C.; Doll, C. E.

    1991-10-01

    The Flight Dynamics Div. (FDD) at NASA-Goddard commissioned a study to develop the Real Time Orbit Determination/Enhanced (RTOD/E) system as a prototype system for sequential orbit determination of spacecraft on a DOS based personal computer (PC). An overview is presented of RTOD/E capabilities and the results are presented of a study to compare the orbit determination accuracy for a Tracking and Data Relay Satellite System (TDRSS) user spacecraft obtained using RTOS/E on a PC with the accuracy of an established batch least squares system, the Goddard Trajectory Determination System (GTDS), operating on a mainframe computer. RTOD/E was used to perform sequential orbit determination for the Earth Radiation Budget Satellite (ERBS), and the Goddard Trajectory Determination System (GTDS) was used to perform the batch least squares orbit determination. The estimated ERBS ephemerides were obtained for the Aug. 16 to 22, 1989, timeframe, during which intensive TDRSS tracking data for ERBS were available. Independent assessments were made to examine the consistencies of results obtained by the batch and sequential methods. Comparisons were made between the forward filtered RTOD/E orbit solutions and definitive GTDS orbit solutions for ERBS; the solution differences were less than 40 meters after the filter had reached steady state.

  2. Empirically Determined Response Matrices for On-Line Orbit and Energy Correction at Jefferson Lab

    International Nuclear Information System (INIS)

    Leigh Harwood; Alicia Hofler; Michele Joyce; Valeri Lebedev; David Bryan

    2001-01-01

    Jefferson Lab uses feedback loops (less than 1 hertz update rate) to correct drifts in CEBAF's electron beam orbit and energy. Previous incarnations of these loops used response matrices that were computed by a numerical model of the machine. Jefferson Lab is transitioning this feedback system to use empirically determined response matrices whereby the software introduces small orbit or energy deviations using the loop's actuators and measures the system response with the loop's sensors. This method is in routine use for orbit correction. This paper will describe the orbit correction system and future plans to extend this method to energy correction

  3. Molecular orbital study of iron pentacarbonyl and its photochemical fragments Fe(CO) sub(n)

    International Nuclear Information System (INIS)

    Guenzburger, D.J.R.; Saitovitch, E.M.B.; De Paoli, M.-A.; Manella, H.

    1982-01-01

    Self-consistent Molecular Orbital calculations were performed for Fe(CO) 5 and its photofragments Fe(CO) sub(n), 1 5 , photoelectron and optical spectra are analysed, and photochemical behaviour is discussed. The Moessbauer isomer shifts and quadrupole splittings are investigated. In the case of Fe(CO) 5 and Fe(CO) 4 , the values derived for these hyperfine interactions are compared to experimental measurements reported in a polyethylene matrix. (Author) [pt

  4. PCVs Estimation and their Impacts on Precise Orbit Determination of LEOs

    Science.gov (United States)

    Chunmei, Z.; WANG, X.

    2017-12-01

    In the last decade the precise orbit determination (POD) based on GNSS, such as GPS, has been considered as one of the efficient methods to derive orbits of Low Earth Orbiters (LEOs) that demand accuracy requirements. The Earth gravity field recovery and its related researches require precise dynamic orbits of LEOs. With the improvements of GNSS satellites' orbit and clock accuracy, the algorithm optimization and the refinement of perturbation force models, the antenna phase-center variations (PCVs) of space-borne GNSS receiver have become an increasingly important factor that affects POD accuracy. A series of LEOs such as HY-2, ZY-3 and FY-3 with homebred space-borne GNSS receivers have been launched in the past several years in China. Some of these LEOs load dual-mode GNSS receivers of GPS and BDS signals. The reliable performance of these space-borne receivers has been establishing an important foundation for the future launches of China gravity satellites. Therefore, we first evaluate the data quality of on-board GNSS measurement by examining integrity, multipath error, cycle slip ratio and other quality indices. Then we determine the orbits of several LEOs at different altitudes by the reduced dynamic orbit determination method. The corresponding ionosphere-free carrier phase post-fit residual time series are obtained. And then we establish the PCVs model by the ionosphere-free residual approach and analyze the effects of antenna phase-center variation on orbits. It is shown that orbit accuracy of LEO satellites is greatly improved after in-flight PCV calibration. Finally, focus on the dual-mode receiver of FY-3 satellite we analyze the quality of onboard BDS data and then evaluate the accuracy of the FY-3 orbit determined using only BDS measurement onboard. The accuracy of LEO satellites orbit based on BDS would be well improved with the global completion of BDS by 2020.

  5. 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)

  6. Process and apparatus for determining molecular spectra

    International Nuclear Information System (INIS)

    Boesl, U.; Neusser, H.J.; Schlag, E.W.

    1984-01-01

    A process for determining molecular spectra in unseparated mixtures, in particular unseparated isotopic mixtures, which comprises allowing said mixture to successively flow through a photoreactor which is irradiated by an adjustable-wavelength laser and then through a mass spectrometer wherein the concentration of particles of specified mass is determined by variation of the wavelength of the laser or variation of the mass setting of the mass spectrometer in such a manner that a two-dimensional spectrum results having the parameters of wavelength and mass

  7. Development, Demonstration and Validation of the Deep Space Orbit Determination Software Using Lunar Prospector Tracking Data

    Directory of Open Access Journals (Sweden)

    Eunji Lee

    2017-09-01

    Full Text Available The deep space orbit determination software (DSODS is a part of a flight dynamic subsystem (FDS for the Korean Pathfinder Lunar Orbiter (KPLO, a lunar exploration mission expected to launch after 2018. The DSODS consists of several sub modules, of which the orbit determination (OD module employs a weighted least squares algorithm for estimating the parameters related to the motion and the tracking system of the spacecraft, and subroutines for performance improvement and detailed analysis of the orbit solution. In this research, DSODS is demonstrated and validated at lunar orbit at an altitude of 100 km using actual Lunar Prospector tracking data. A set of a priori states are generated, and the robustness of DSODS to the a priori error is confirmed by the NASA planetary data system (PDS orbit solutions. Furthermore, the accuracy of the orbit solutions is determined by solution comparison and overlap analysis as about tens of meters. Through these analyses, the ability of the DSODS to provide proper orbit solutions for the KPLO are proved.

  8. Distance-based relative orbital elements determination for formation flying system

    Science.gov (United States)

    He, Yanchao; Xu, Ming; Chen, Xi

    2016-01-01

    The present paper deals with determination of relative orbital elements based only on distance between satellites in the formation flying system, which has potential application in engineering, especially suited for rapid orbit determination required missions. A geometric simplification is performed to reduce the formation configuration in three-dimensional space to a plane. Then the equivalent actual configuration deviating from its nominal design is introduced to derive a group of autonomous linear equations on the mapping between the relative orbital elements differences and distance errors. The primary linear equations-based algorithm is initially proposed to conduct the rapid and precise determination of the relative orbital elements without the complex computation, which is further improved by least-squares method with more distance measurements taken into consideration. Numerical simulations and comparisons with traditional approaches are presented to validate the effectiveness of the proposed methods. To assess the performance of the two proposed algorithms, accuracy validation and Monte Carlo simulations are implemented in the presence of noises of distance measurements and the leader's absolute orbital elements. It is demonstrated that the relative orbital elements determination accuracy of two approaches reaches more than 90% and even close to the actual values for the least-squares improved one. The proposed approaches can be alternates for relative orbit determination without assistance of additional facilities in engineering for their fairly high efficiency with accuracy and autonomy.

  9. Lunar Prospector Orbit Determination Uncertainties Using the High Resolution Lunar Gravity Models

    Science.gov (United States)

    Carranza, Eric; Konopliv, Alex; Ryne, Mark

    1999-01-01

    The Lunar Prospector (LP) mission began on January 6, 1998, when the LP spacecraft was launched from Cape Canaveral, Florida. The objectives of the mission were to determine whether water ice exists at the lunar poles, generate a global compositional map of the lunar surface, detect lunar outgassing, and improve knowledge of the lunar magnetic and gravity fields. Orbit determination of LP performed at the Jet Propulsion Laboratory (JPL) is conducted as part of the principal science investigation of the lunar gravity field. This paper will describe the JPL effort in support of the LP Gravity Investigation. This support includes high precision orbit determination, gravity model validation, and data editing. A description of the mission and its trajectory will be provided first, followed by a discussion of the orbit determination estimation procedure and models. Accuracies will be examined in terms of orbit-to-orbit solution differences, as a function of oblateness model truncation, and inclination in the plane-of-sky. Long term predictions for several gravity fields will be compared to the reconstructed orbits to demonstrate the accuracy of the orbit determination and oblateness fields developed by the Principal Gravity Investigator.

  10. Determination of Eros Physical Parameters for Near Earth Asteroid Rendezvous Orbit Phase Navigation

    Science.gov (United States)

    Miller, J. K.; Antreasian, P. J.; Georgini, J.; Owen, W. M.; Williams, B. G.; Yeomans, D. K.

    1995-01-01

    Navigation of the orbit phase of the Near Earth steroid Rendezvous (NEAR) mission will re,quire determination of certain physical parameters describing the size, shape, gravity field, attitude and inertial properties of Eros. Prior to launch, little was known about Eros except for its orbit which could be determined with high precision from ground based telescope observations. Radar bounce and light curve data provided a rough estimate of Eros shape and a fairly good estimate of the pole, prime meridian and spin rate. However, the determination of the NEAR spacecraft orbit requires a high precision model of Eros's physical parameters and the ground based data provides only marginal a priori information. Eros is the principal source of perturbations of the spacecraft's trajectory and the principal source of data for determining the orbit. The initial orbit determination strategy is therefore concerned with developing a precise model of Eros. The original plan for Eros orbital operations was to execute a series of rendezvous burns beginning on December 20,1998 and insert into a close Eros orbit in January 1999. As a result of an unplanned termination of the rendezvous burn on December 20, 1998, the NEAR spacecraft continued on its high velocity approach trajectory and passed within 3900 km of Eros on December 23, 1998. The planned rendezvous burn was delayed until January 3, 1999 which resulted in the spacecraft being placed on a trajectory that slowly returns to Eros with a subsequent delay of close Eros orbital operations until February 2001. The flyby of Eros provided a brief glimpse and allowed for a crude estimate of the pole, prime meridian and mass of Eros. More importantly for navigation, orbit determination software was executed in the landmark tracking mode to determine the spacecraft orbit and a preliminary shape and landmark data base has been obtained. The flyby also provided an opportunity to test orbit determination operational procedures that will be

  11. Phase Error Modeling and Its Impact on Precise Orbit Determination of GRACE Satellites

    Directory of Open Access Journals (Sweden)

    Jia Tu

    2012-01-01

    Full Text Available Limiting factors for the precise orbit determination (POD of low-earth orbit (LEO satellite using dual-frequency GPS are nowadays mainly encountered with the in-flight phase error modeling. The phase error is modeled as a systematic and a random component each depending on the direction of GPS signal reception. The systematic part and standard deviation of random part in phase error model are, respectively, estimated by bin-wise mean and standard deviation values of phase postfit residuals computed by orbit determination. By removing the systematic component and adjusting the weight of phase observation data according to standard deviation of random component, the orbit can be further improved by POD approach. The GRACE data of 1–31 January 2006 are processed, and three types of orbit solutions, POD without phase error model correction, POD with mean value correction of phase error model, and POD with phase error model correction, are obtained. The three-dimensional (3D orbit improvements derived from phase error model correction are 0.0153 m for GRACE A and 0.0131 m for GRACE B, and the 3D influences arisen from random part of phase error model are 0.0068 m and 0.0075 m for GRACE A and GRACE B, respectively. Thus the random part of phase error model cannot be neglected for POD. It is also demonstrated by phase postfit residual analysis, orbit comparison with JPL precise science orbit, and orbit validation with KBR data that the results derived from POD with phase error model correction are better than another two types of orbit solutions generated in this paper.

  12. Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

    NARCIS (Netherlands)

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

    2014-01-01

    In recent years, several benchmark studies on the performance of large sets of functionals in time-dependent density functional theory (TDDFT) calculations of excitation energies have been performed. The tested functionals do not approximate exact Kohn-Sham orbitals and orbital energies closely. We

  13. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    International Nuclear Information System (INIS)

    Massobrio, C.; Ruiz, E.

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

  14. Rotational temperature determinations in molecular gas lasers

    International Nuclear Information System (INIS)

    Weaver, L.A.; Taylor, L.H.; Denes, L.J.

    1975-01-01

    The small-signal gain expressions for vibrational-rotational transitions are examined in detail to determine possible methods of extracting the rotational temperature from experimental gain measurements in molecular gas lasers. Approximate values of T/subr/ can be deduced from the rotational quantum numbers for which the P- and R-branch gains are maximum. Quite accurate values of T/subr/ and the population inversion density (n/subv//sub prime/-n/subv//sub double-prime/) can be determined by fitting data to suitably linearized gain relationships, or by performing least-squares fits of the P- and R-branch experimental data to the full gain expressions. Experimental gain measurements for 15 P-branch and 12 R-branch transitions in the 10.4-μm CO 2 band have been performed for pulsed uv-preionized laser discharges in CO 2 : N 2 : He=1 : 2 : 3 mixtures at 600 Torr. These data are subjected to the several gain analyses described herein, yielding a rotational temperature of 401plus-or-minus10 degreeK and an inversion density of (3.77plus-or-minus0.07) times10 17 cm -3 for conditions of maximum gain. These techniques provide accurate values of the gas temperature in molecular gas lasers with excellent temporal and spatial resolution, and should be useful in extending the conversion efficiency and arcing limits of high-energy electrically exc []ted lasers

  15. Determination of the orbital lineup at reactive organic semiconductor interfaces using photoemission spectroscopy

    International Nuclear Information System (INIS)

    Schlaf, R.; Merritt, C. D.; Picciolo, L. C.; Kafafi, Z. H.

    2001-01-01

    We determined the orbital lineup of the tris (8-hydroxyquinolinato) gallium (Gaq 3 )/Mg interface using combined x-ray and ultraviolet photoemission spectroscopy (XPS and UPS) measurements. The Gaq 3 /Mg system is a prototypical model structure for organic electron/low work function electrode transporting materials interfaces found in organic light emitting diodes (OLED). A Gaq 3 thin film was grown in 15 steps on a previously sputter-cleaned Mg substrate starting at a 1 Aa nominal thickness up to a final thickness of 512 Aa. Before, and in between the growth steps, the sample surface was characterized by XPS and UPS. The results indicate the formation of a reaction layer of about 12 Aa thickness at the Mg interface, which resulted in a 0.96 V interface dipole potential. At Gaq 3 coverages higher than 256 Aa, a strong charging shift occurred in the overlayer related UPS-emission lines, which was identified by measuring the high binding energy cutoff (secondary edge) of both the XP and UP spectra. The several magnitudes different x-ray and ultraviolet source photon intensities allow pinpointing charging shifts with high sensitivity. Due to the low work function of the reacted interface layer, the Gaq 3 electronic states are aligned at a binding energy below the substrate Fermi edge that exceeds the magnitude of the optical gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO). This allowed the conclusion that the ground state exciton binding energy of Gaq 3 needs to be larger than 0.43 eV. Based on these considerations, the lowest possible electron injection barrier matching the experimental data was estimated to be 0.15 eV. copyright 2001 American Institute of Physics

  16. Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase

    International Nuclear Information System (INIS)

    Almeida, Wagner B. de

    2000-01-01

    The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

  17. Simulation of charge transfer and orbital rehybridization in molecular and condensed matter systems

    Science.gov (United States)

    Nistor, Razvan A.

    The mixing and shifting of electronic orbitals in molecules, or between atoms in bulk systems, is crucially important to the overall structure and physical properties of materials. Understanding and accurately modeling these orbital interactions is of both scientific and industrial relevance. Electronic orbitals can be perturbed in several ways. Doping, adding or removing electrons from systems, can change the bond-order and the physical properties of certain materials. Orbital rehybridization, driven by either thermal or pressure excitation, alters the short-range structure of materials and changes their long-range transport properties. Macroscopically, during bond formation, the shifting of electronic orbitals can be interpreted as a charge transfer phenomenon, as electron density may pile up around, and hence, alter the effective charge of, a given atom in the changing chemical environment. Several levels of theory exist to elucidate the mechanisms behind these orbital interactions. Electronic structure calculations solve the time-independent Schrodinger equation to high chemical accuracy, but are computationally expensive and limited to small system sizes and simulation times. Less fundamental atomistic calculations use simpler parameterized functional expressions called force-fields to model atomic interactions. Atomistic simulations can describe systems and time-scales larger and longer than electronic-structure methods, but at the cost of chemical accuracy. In this thesis, both first-principles and phenomenological methods are addressed in the study of several encompassing problems dealing with charge transfer and orbital rehybridization. Firstly, a new charge-equilibration method is developed that improves upon existing models to allow next-generation force-fields to describe the electrostatics of changing chemical environments. Secondly, electronic structure calculations are used to investigate the doping dependent energy landscapes of several high

  18. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2004-01-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and...

  19. Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

    Science.gov (United States)

    Losilla, Sergio A; Watson, Mark A; Aspuru-Guzik, Alán; Sundholm, Dage

    2015-05-12

    We present a GPGPU implementation of the construction of the Fock matrix in the molecular orbital basis using the fully numerical, grid-based bubbles representation. For a test set of molecules containing up to 90 electrons, the total Hartree-Fock energies obtained from reference GTO-based calculations are reproduced within 10(-4) Eh to 10(-8) Eh for most of the molecules studied. Despite the very large number of arithmetic operations involved, the high performance obtained made the calculations possible on a single Nvidia Tesla K40 GPGPU card.

  20. Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations

    OpenAIRE

    Saitou, Sona; Iijima, Jun; Fujimoto, Mayu; Mochizuki, Yuji; Okuwaki, Koji; Doi, Hideo; Komeiji, Yuto

    2018-01-01

    We have applied Google's TensorFlow deep learning toolkit to recognize the visualized results of the fragment molecular orbital (FMO) calculations. Typical protein structures of alpha-helix and beta-sheet provide some characteristic patterns in the two-dimensional map of inter-fragment interaction energy termed as IFIE-map (Kurisaki et al., Biophys. Chem. 130 (2007) 1). A thousand of IFIE-map images with labels depending on the existences of alpha-helix and beta-sheet were prepared by employi...

  1. Prediction of complexes of uranyl and organic substances by molecular orbital calculation

    International Nuclear Information System (INIS)

    Nagasaki, S.; Tsushima, S.; Todoriki, M.; Tanaka, S.; Suzuki, A.

    1999-01-01

    Structure of UO 2 2+ complexes with salicylic acid was optimized by using molecular orbital calculation (ab initio method). The bond distances between U and O atoms (O eq ) of carboxyl group and phenyl group in salicylic acid were evaluated and compared with those measured experimentally by Denecke et al. The calculated distance relatively agrees with the experimental one. The frontier electron densities in the complexes were also calculated. Strong localization of frontier electron density in the complexes was not observed, suggesting that the complexes are subject to only weak interactions with rocks, minerals and other compounds in the geosphere. (author)

  2. Orbit Determination from Tracking Data of Artificial Satellite Using the Method of Differential Correction

    OpenAIRE

    Byoung-Sun Lee; Jung-Hyun Jo; Sang-Young Park; Kyu-Hong Choi; Chun-Hwey Kim

    1988-01-01

    The differential correction process determining osculating orbital elements as correct as possible at a given instant of time from tracking data of artificial satellite was accomplished. Preliminary orbital elements were used as an initial value of the differential correction procedure and iterated until the residual of real observation(O) and computed observation(C) was minimized. Tracking satellite was NOAA-9 or TIROS-N series. Two types of tracking data were prediction data precomputed fro...

  3. MgH Rydberg series: Transition energies from electron propagator theory and oscillator strengths from the molecular quantum defect orbital method

    Science.gov (United States)

    Corzo, H. H.; Velasco, A. M.; Lavín, C.; Ortiz, J. V.

    2018-02-01

    Vertical excitation energies belonging to several Rydberg series of MgH have been inferred from 3+ electron-propagator calculations of the electron affinities of MgH+ and are in close agreement with experiment. Many electronically excited states with n > 3 are reported for the first time and new insight is given on the assignment of several Rydberg series. Valence and Rydberg excited states of MgH are distinguished respectively by high and low pole strengths corresponding to Dyson orbitals of electron attachment to the cation. By applying the Molecular Quantum Defect Orbital method, oscillator strengths for electronic transitions involving Rydberg states also have been determined.

  4. Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

    Science.gov (United States)

    Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

    2014-06-14

    Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

  5. Experimental study on the precise orbit determination of the BeiDou navigation satellite system.

    Science.gov (United States)

    He, Lina; Ge, Maorong; Wang, Jiexian; Wickert, Jens; Schuh, Harald

    2013-03-01

    The regional service of the Chinese BeiDou satellite navigation system is now in operation with a constellation including five Geostationary Earth Orbit satellites (GEO), five Inclined Geosynchronous Orbit (IGSO) satellites and four Medium Earth Orbit (MEO) satellites. Besides the standard positioning service with positioning accuracy of about 10 m, both precise relative positioning and precise point positioning are already demonstrated. As is well known, precise orbit and clock determination is essential in enhancing precise positioning services. To improve the satellite orbits of the BeiDou regional system, we concentrate on the impact of the tracking geometry and the involvement of MEOs, and on the effect of integer ambiguity resolution as well. About seven weeks of data collected at the BeiDou Experimental Test Service (BETS) network is employed in this experimental study. Several tracking scenarios are defined, various processing schemata are designed and carried out; and then, the estimates are compared and analyzed in detail. The results show that GEO orbits, especially the along-track component, can be significantly improved by extending the tracking network in China along longitude direction, whereas IGSOs gain more improvement if the tracking network extends in latitude. The involvement of MEOs and ambiguity-fixing also make the orbits better.

  6. Introductory Molecular Orbital Theory: An Honors General Chemistry Computational Lab as Implemented Using Three-Dimensional Modeling Software

    Science.gov (United States)

    Ruddick, Kristie R.; Parrill, Abby L.; Petersen, Richard L.

    2012-01-01

    In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Huckel…

  7. Performance Evaluation of Orbit Determination System during Initial Phase of INSAT-3 Mission

    Science.gov (United States)

    Subramanian, B.; Vighnesam, N. V.

    INSAT-3C is the second in the third generation of ISRO's INSAT series of satellites that was launched by ARIANE-SPACE on 23 January 2002 at 23 h 46 m 57 s (lift off time in U.T). The ARIANE-4 Flight Nr.147 took off from Kourou in French Guyana and injected the 2750-kg communications satellite in a geostationary transfer orbit of (571 X 35935) km with an inclination of 4.007 deg at 00 h 07 m 48 s U.T on 24 January 2002 (1252 s after lift off). The satellite was successfully guided into its intended geostationary position of 74 deg E longitude by 09 February 2002 after a series of four firings of its Liquid Apogee Motor (LAM) and four station acquisition (STAQ) maneuvers. Six distinct phases of the mission were categorized based on the orbit characteristics of the INSAT- 3C mission, namely, the pre-launch phase, the launch phase, transfer orbit phase, intermediate orbit phase, drift orbit phase and synchronous orbit phase. The orbit with a perigee height of 571 km at injection of the satellite, was gradually raised to higher orbits with perigee height increasing to 9346 km after Apogee Motor Firing #1 (AMF #1), 18335 km after AMF #2, 32448 km after AMF #3 and 35493 km after AMF #4. The North and South solar panels and the reflectors were deployed at this stage of the mission and the attitude of the satellite with respect to the three axes was stabilized. The Orbit Determination System (ODS) that was used in the initial phase of the mission played a crucial role in realizing the objectives of the mission. This system which consisted of Tracking Data Pre-Processing (TDPP) software, Ephemeris Generation (EPHGEN) software and the Orbit Determination (OD) software, performed rigorously and its results were used for planning the AMF and STAQ strategies with a greater degree of accuracy. This paper reports the results of evaluation of the performance of the apogee-motor firings employed to place the satellite in its intended position where it is collocated with INSAT-1D

  8. Orbit Determination of GPS and Koreasat 2 Satellite Using Angle-Only Data and Requirements for Optical Tracking System

    Directory of Open Access Journals (Sweden)

    Woo-Kyoung Lee

    2004-09-01

    Full Text Available Gauss method for the initial orbit determination was tested using angle-only data obtained by orbit propagation using TLE and SGP4/SDP4 orbit propagation model. As the analysis of this simulation, a feasible time span between observation time of satellite resulting the minimum error to the true orbit was found. Initial orbit determination is performed using observational data of GPS 26 and Koreasat 2 from 0.6m telescope of KAO(Korea Astronomy Observatory and precise orbit determination is also performed using simulated data. The result of precise orbit determination shows that the accuracy of resulting orbit is related to the accuracy of the observations and the number of data.

  9. The spectral distribution of intermediate L-K molecular-orbital radiation in symmetric heavy-ion collisions

    International Nuclear Information System (INIS)

    Heinig, K.-H.; Jager, H.-U.; Richter, H.; Woittennek, H.; Frank, W.; Gippener, P.; Kaun, K.-H.; Manfrass, P.

    1977-01-01

    Two distinct x-ray continua C1 and C2 above the characteristic lines are observed in high-energy collisions between atoms with atomic numbers of 28 to 57. This structure is explained by a superposition of K molecular-orbital (KMO) radiation and of an intermediate L-K molecular-orbital (ILKMO) radiation of high intensity which is due to 2psigma vacancies. In the framework of the dynamical theory of intermediate molecular phenomena and using a scaling of the H 2 + correlation diagram with screened state-dependent charges good agreement between the shapes of the measured and calculated spectra is obtained. (author)

  10. Pinning of fullerene lowest unoccupied molecular orbital edge at the interface with standing up copper phthalocyanine

    International Nuclear Information System (INIS)

    Wang, Chenggong; Irfan, Irfan; Turinske, Alexander J.; Gao, Yongli

    2012-01-01

    The electronic structure evolution of interfaces of fullerene (C 60 ) with copper phthalocyanine (CuPc) on highly oriented pyrolitic graphite (HOPG) and on native silicon oxide has been investigated with ultra-violet photoemission spectroscopy and inverse photoemission spectroscopy. The lowest unoccupied molecular orbital edge of C 60 was found to be pinned at the interface with CuPc on SiO 2 . A substantial difference in the electron affinity of CuPc on the two substrates was observed as the orientation of CuPc is lying flat on HOPG and standing up on SiO 2 . The ionization potential and electron affinity of C 60 were not affected by the orientation of CuPc due to the spherical symmetry of C 60 molecules. We observed band bending in C 60 on the standing-up orientation of CuPc molecules, while the energy levels of C 60 on the flat lying orientation of CuPc molecules were observed to be flat. - Highlights: ► Orientation of copper phthalocyanine (CuPc) on ordered graphite and silicon oxide. ► Pinning of lowest unoccupied molecular orbital edge of C60 to the Fermi level on CuPc. ► No C60 pinning or band bending was observed on flat laying CuPc. ► Results are useful for organic photovoltaic and organic light emitting diode research.

  11. Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

    CERN Document Server

    Massobrio, C

    2003-01-01

    Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

  12. Molecular-orbital and structural descriptors in theoretical investigation of electroreduction of nitrodiazoles

    Directory of Open Access Journals (Sweden)

    BRANKO KOLARIC

    2005-07-01

    Full Text Available It is shown how a simple theoretical approach can be used for the investigation of electro-organic reactions.Mononitroimidazoles and mononitropyrazoles were studied by the semiempirical MNDO-PM3 molecular orbital method. The electrochemical reduction potentials of diazoles have been correlated with the energy of the lowest unoccupied molecular orbital (LUMO. It was found that an admirable correlation could be obtained by the introduction of simple structural descriptors as a correction to the energy of the LUMO. The interaction of a molecule with its surrounding depends on electrostatic potential and on steric hindrance. Most of these steric effects are taken into account using two parameters having a very limited set of integer values. The first (b is the position of a ring substituent regarding ring nitrogens, which accounts for the different orientations of dipole moments and for the different shape of the electrostatic potential. The second (structural parameter (t is the type of the ring, which accounts mostly for different modes of electrode approach, and for different charge polarization patterns in two diazole rings. The extended correlation with ELUMO, b and t, is very good, having a regression coefficient r = 0.991. The intrinsic importance of b and t is exemplified by their high statistical weight.

  13. Superconductivity, Mott-Hubbard states, and molecular orbital order in intercalated fullerides

    CERN Document Server

    Iwasa, Y

    2003-01-01

    This article reviews the current status of chemically doped fullerene superconductors and related compounds, with particular focus on Mott-Hubbard states and the role of molecular orbital degeneracy. Alkaline-earth metal fullerides produce superconductors of several kinds, all of which have states with higher valence than (C sub 6 sub 0) sup 6 sup - , where the second lowest unoccupied molecular orbital (the LUMO + 1 state) is filled. Alkali-metal-doped fullerides, on the other hand, afford superconductors only at the stoichiometry A sub 3 C sub 6 sub 0 (A denotes alkali metal) and in basically fcc structures. The metallicity and superconductivity of A sub 3 C sub 6 sub 0 compounds are destroyed either by reduction of the crystal symmetry or by change in the valence of C sub 6 sub 0. This difference is attributed to the narrower bandwidth in the A sub 3 C sub 6 sub 0 system, causing electronic instability in Jahn-Teller insulators and Mott-Hubbard insulators. The latter metal-insulator transition is driven by...

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

    Science.gov (United States)

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

    2018-04-04

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

  15. Orbit Determination from Tracking Data of Artificial Satellite Using the Method of Differential Correction

    Directory of Open Access Journals (Sweden)

    Byoung-Sun Lee

    1988-06-01

    Full Text Available The differential correction process determining osculating orbital elements as correct as possible at a given instant of time from tracking data of artificial satellite was accomplished. Preliminary orbital elements were used as an initial value of the differential correction procedure and iterated until the residual of real observation(O and computed observation(C was minimized. Tracking satellite was NOAA-9 or TIROS-N series. Two types of tracking data were prediction data precomputed from mean orbital elements of TBUS and real data obtained from tracking 1.707GHz HRPT signal of NOAA-9 using 5 meter auto-track antenna in Radio Research Laboratory. According to tracking data either Gauss method or Herrick-Gibbs method was applied to preliminary orbit determination. In the differential correction stage we used both of the Escobal(1975's analytical method and numerical ones are nearly consistent. And the differentially corrected orbit converged to the same value in spite of the differences between preliminary orbits of each time span.

  16. Measurement of the ionization probability of the 1s sigma molecular orbital in half a collision at zero impact parameter

    International Nuclear Information System (INIS)

    Chemin, J.F.; Andriamonje, S.; Guezet, D.; Thibaud, J.P.; Aguer, P.; Hannachi, F.; Bruandet, J.F.

    1984-01-01

    We have measured, for the first time, the ionization probability Psub(1s sigma) of the 1s sigma molecular orbital in the way into a nuclear reaction (in half a collision at zero impact parameter) in a near symmetric collision 58 Ni + 54 Fe at 230 MeV leads to a compound nucleus of 112 Xe highly excited which decays first by sequential emission of charged particles and then by sequential emission of gamma rays. The determination of Psub(1s sigma) is based on the coincidence measurement between X-rays and γ-rays and the Doppler shift method is used to discrimine the ''atomic'' and ''nuclear'' X-rays

  17. Ab initio molecular orbital and infrared spectroscopic study of the conformation of secondary amides: derivatives of formanilide, acetanilide and benzylamides

    Science.gov (United States)

    Ilieva, S.; Hadjieva, B.; Galabov, B.

    1999-09-01

    Ab initio molecular orbital calculations at HF/4-31G level and infrared spectroscopic data for the frequencies are applied to analyse the grouping in a series model aromatic secondary amides: formanilide; acetanilide; o-methylacetanilide; 2,6-dimethylformanilide, 2,6-dimethylacetanilide; N-benzylacetamide and N-benzylformamide. The theoretical and experimental data obtained show that the conformational state of the molecules studied is determined by the fine balance of several intramolecular factors: resonance effect between the amide group and the aromatic ring, steric interaction between various substituents around the -NH-CO- grouping in the aromatic ring, conjugation between the carbonyl bond and the nitrogen lone pair as well as direct field influences inside the amide group.

  18. Photoelectron and UV absorption spectroscopy for determination of electronic configurations of negative molecular ions: Chlorophenols

    International Nuclear Information System (INIS)

    Tseplin, E.E.; Tseplina, S.N.; Tuimedov, G.M.; Khvostenko, O.G.

    2009-01-01

    The photoelectron and UV absorption spectra of p-, m-, and o-chlorophenols in the gas phase have been obtained. On the basis of DFT B3LYP/6-311++G(d, p) calculations, the photoelectron bands have been assigned to occupied molecular orbitals. From the TDDFT B3LYP/6-311++G(d, p) calculation results, the UV absorption bands have been assigned to excited singlet states of the molecules under investigation. For each excited state a dominant transition was found. It has been shown that the energies of these singlet transitions correlate with the energy differences between the ground-state molecular orbitals participating in them. Using the UV spectra interpretation, the electronic states of molecular anions detected earlier for the same compounds by means of the resonant electron capture mass-spectrometry have been determined.

  19. 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.

  20. Preliminary Products of Precise Orbit Determination Using Satellite Laser Ranging Observations for ILRS AAC

    Directory of Open Access Journals (Sweden)

    Young-Rok Kim

    2012-09-01

    Full Text Available In this study, we present preliminary results of precise orbit determination (POD using satellite laser ranging (SLR observations for International Laser Ranging Service (ILRS Associate Analysis Center (AAC. Using SLR normal point observations of LAGEOS-1, LAGEOS-2, ETALON-1, and ETALON-2, the NASA/GSFC GEODYN II software are utilized for POD. Weekly-based orbit determination strategy is applied to process SLR observations and the post-fit residuals check, and external orbit comparison are performed for orbit accuracy assessment. The root mean square (RMS value of differences between observations and computations after final iteration of estimation process is used for post-fit residuals check. The result of ILRS consolidated prediction format (CPF is used for external orbit comparison. Additionally, we performed the precision analysis of each ILRS station by post-fit residuals. The post-fit residuals results show that the precisions of the orbits of LAGEOS-1 and LAGEOS-2 are 0.9 and 1.3 cm, and those of ETALON-1 and ETALON-2 are 2.5 and 1.9 cm, respectively. The orbit assessment results by ILRS CPF show that the radial accuracies of LAGEOS-1 and LAGEOS-2 are 4.0 cm and 5.3 cm, and the radial accuracies of ETALON-1 and ETALON-2 are 30.7 cm and 7.2 cm. These results of station precision analysis confirm that the result of this study is reasonable to have implications as preliminary results for administrating ILRS AAC.

  1. Improving BeiDou precise orbit determination using observations of onboard MEO satellite receivers

    Science.gov (United States)

    Ge, Haibo; Li, Bofeng; Ge, Maorong; Shen, Yunzhong; Schuh, Harald

    2017-12-01

    In recent years, the precise orbit determination (POD) of the regional Chinese BeiDou Navigation Satellite System (BDS) has been a hot spot because of its special constellation consisting of five geostationary earth orbit (GEO) satellites and five inclined geosynchronous satellite orbit (IGSO) satellites besides four medium earth orbit (MEO) satellites since the end of 2012. GEO and IGSO satellites play an important role in regional BDS applications. However, this brings a great challenge to the POD, especially for the GEO satellites due to their geostationary orbiting. Though a number of studies have been carried out to improve the POD performance of GEO satellites, the result is still much worse than that of IGSO and MEO, particularly in the along-track direction. The major reason is that the geostationary characteristic of a GEO satellite results in a bad geometry with respect to the ground tracking network. In order to improve the tracking geometry of the GEO satellites, a possible strategy is to mount global navigation satellite system (GNSS) receivers on MEO satellites to collect the signals from GEO/IGSO GNSS satellites so as that these observations can be used to improve GEO/IGSO POD. We extended our POD software package to simulate all the related observations and to assimilate the MEO-onboard GNSS observations in orbit determination. Based on GPS and BDS constellations, simulated studies are undertaken for various tracking scenarios. The impact of the onboard GNSS observations is investigated carefully and presented in detail. The results show that MEO-onboard observations can significantly improve the orbit precision of GEO satellites from metres to decimetres, especially in the along-track direction. The POD results of IGSO satellites also benefit from the MEO-onboard data and the precision can be improved by more than 50% in 3D direction.

  2. Impact of ITRS 2014 realizations on altimeter satellite precise orbit determination

    Science.gov (United States)

    Zelensky, Nikita P.; Lemoine, Frank G.; Beckley, Brian D.; Chinn, Douglas S.; Pavlis, Despina E.

    2018-01-01

    This paper evaluates orbit accuracy and systematic error for altimeter satellite precise orbit determination on TOPEX, Jason-1, Jason-2 and Jason-3 by comparing the use of four SLR/DORIS station complements from the International Terrestrial Reference System (ITRS) 2014 realizations with those based on ITRF2008. The new Terrestrial Reference Frame 2014 (TRF2014) station complements include ITRS realizations from the Institut National de l'Information Géographique et Forestière (IGN) ITRF2014, the Jet Propulsion Laboratory (JPL) JTRF2014, the Deutsche Geodätisches Forschungsinstitut (DGFI) DTRF2014, and the DORIS extension to ITRF2014 for Precise Orbit Determination, DPOD2014. The largest source of error stems from ITRF2008 station position extrapolation past the 2009 solution end time. The TRF2014 SLR/DORIS complement impact on the ITRF2008 orbit is only 1-2 mm RMS radial difference between 1992-2009, and increases after 2009, up to 5 mm RMS radial difference in 2016. Residual analysis shows that station position extrapolation error past the solution span becomes evident even after two years, and will contribute to about 3-4 mm radial orbit error after seven years. Crossover data show the DTRF2014 orbits are the most accurate for the TOPEX and Jason-2 test periods, and the JTRF2014 orbits for the Jason-1 period. However for the 2016 Jason-3 test period only the DPOD2014-based orbits show a strong and statistically significant margin of improvement. The positive results with DTRF2014 suggest the new approach to correct station positions or normal equations for non-tidal loading before combination is beneficial. We did not find any compelling POD advantage in using non-linear over linear station velocity models in our SLR & DORIS orbit tests on the Jason satellites. The JTRF2014 proof-of-concept ITRS realization demonstrates the need for improved SLR+DORIS orbit centering when compared to the Ries (2013) CM annual model. Orbit centering error is seen as an annual

  3. Modeling Photodetachment from HO2- Using the pd Case of the Generalized Mixed Character Molecular Orbital Model

    Science.gov (United States)

    Blackstone, Christopher C.; Sanov, Andrei

    2016-06-01

    Using the generalized model for photodetachment of electrons from mixed-character molecular orbitals, we gain insight into the nature of the HOMO of HO2- by treating it as a coherent superpostion of one p- and one d-type atomic orbital. Fitting the pd model function to the ab initio calculated HOMO of HO2- yields a fractional d-character, γp, of 0.979. The modeled curve of the anisotropy parameter, β, as a function of electron kinetic energy for a pd-type mixed character orbital is matched to the experimental data.

  4. Study of high-performance canonical molecular orbitals calculation for proteins

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2017-11-01

    The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

  5. Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

    Energy Technology Data Exchange (ETDEWEB)

    Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

    2014-10-15

    The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

  6. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  7. Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities

    International Nuclear Information System (INIS)

    Varsano, Daniele; Barborini, Matteo; Guidoni, Leonardo

    2014-01-01

    In this work we show the possibility to extract Kohn-Sham orbitals, orbital energies, and exchange correlation potentials from accurate Quantum Monte Carlo (QMC) densities for atoms (He, Be, Ne) and molecules (H 2 , Be 2 , H 2 O, and C 2 H 4 ). The Variational Monte Carlo (VMC) densities based on accurate Jastrow Antisymmetrised Geminal Power wave functions are calculated through different estimators. Using these reference densities, we extract the Kohn-Sham quantities with the method developed by Zhao, Morrison, and Parr (ZMP) [Phys. Rev. A 50, 2138 (1994)]. We compare these extracted quantities with those obtained form CISD densities and with other data reported in the literature, finding a good agreement between VMC and other high-level quantum chemistry methods. Our results demonstrate the applicability of the ZMP procedure to QMC molecular densities, that can be used for the testing and development of improved functionals and for the implementation of embedding schemes based on QMC and Density Functional Theory

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

    Directory of Open Access Journals (Sweden)

    Casper Steinmann

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

  9. Ab initio molecular orbital calculations on the associated complexes of lithium cyanide with ammonia

    International Nuclear Information System (INIS)

    Mohandas, P.; Shivaglal, M.C.; Chandrasekhar, J.

    1995-01-01

    Ab initio molecular orbital (MO) calculations with the 3-21G and 6-31G basis sets are carried out on a series of complexes of NH 3 with Li + , C triple-bond N - , LiCN, and its isomer LiNC. The BSSE-corrected interaction energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies are evaluated for 15 species. Complexes with trifurcated (C 3v ) structures are calculated to be saddle points on the potential energy surfaces and have one imaginary frequency each. Calculated energies, geometrical parameters, internal force constants, and harmonic vibrational frequencies of the various species considered are discussed in terms of the nature of association of LiCN with ammonia. The vibrational frequencies of the relevant complexed species are compared with the experimental frequencies reported earlier for solutions of lithium cyanide in liquid ammonia. 40 refs., 1 fig., 4 tabs

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

    International Nuclear Information System (INIS)

    Tasker, P.W.

    1978-11-01

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

  11. Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

    Science.gov (United States)

    Song, Lingchun; Han, Jaebeom; Lin, Yen-lin; Xie, Wangshen; Gao, Jiali

    2009-10-29

    The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.

  12. Researches on the Orbit Determination and Positioning of the Chinese Lunar Exploration Program

    Science.gov (United States)

    Li, P. J.

    2015-07-01

    This dissertation studies the precise orbit determination (POD) and positioning of the Chinese lunar exploration spacecraft, emphasizing the variety of VLBI (very long baseline interferometry) technologies applied for the deep-space exploration, and their contributions to the methods and accuracies of the precise orbit determination and positioning. In summary, the main contents are as following: In this work, using the real-time data measured by the CE-2 (Chang'E-2) detector, the accuracy of orbit determination is analyzed for the domestic lunar probe under the present condition, and the role played by the VLBI tracking data is particularly reassessed through the precision orbit determination experiments for CE-2. The experiments of the short-arc orbit determination for the lunar probe show that the combination of the ranging and VLBI data with the arc of 15 minutes is able to improve the accuracy by 1-1.5 order of magnitude, compared to the cases for only using the ranging data with the arc of 3 hours. The orbital accuracy is assessed through the orbital overlapping analysis, and the results show that the VLBI data is able to contribute to the CE-2's long-arc POD especially in the along-track and orbital normal directions. For the CE-2's 100 km× 100 km lunar orbit, the position errors are better than 30 meters, and for the CE-2's 15 km× 100 km orbit, the position errors are better than 45 meters. The observational data with the delta differential one-way ranging (Δ DOR) from the CE-2's X-band monitoring and control system experimental are analyzed. It is concluded that the accuracy of Δ DOR delay is dramatically improved with the noise level better than 0.1 ns, and the systematic errors are well calibrated. Although it is unable to support the development of an independent lunar gravity model, the tracking data of CE-2 provided the evaluations of different lunar gravity models through POD, and the accuracies are examined in terms of orbit-to-orbit solution

  13. Rings of Molecular Line Emission in the Disk Orbiting the Young, Close Binary V4046 Sgr

    Science.gov (United States)

    Dickson-Vandervelde, Dorothy; Kastner, Joel H.; Qi, C.; Forveille, Thierry; Hily-Blant, Pierre; Oberg, Karin; Wilner, David; Andrews, Sean; Gorti, Uma; Rapson, Valerie; Sacco, Germano; Principe, David

    2018-01-01

    We present analysis of a suite of subarcsecond ALMA Band 6 (1.1 - 1.4 mm) molecular line images of the circumbinary, protoplanetary disk orbiting V4046 Sgr. The ~20 Myr-old V4046 Sgr system, which lies a mere ~73 pc from Earth, consists of a close (separation ~10 Rsun) pair of roughly solar-mass stars that are orbited by a gas-rich crcumbinary disk extending to ~350 AU in radius. The ALMA images reveal that the molecules CO and HCN and their isotopologues display centrally peaked surface brightness morphologies, whereas the cyanide group molecules (HC3N, CH3CN), deuterated molecules (DCN, DCO+), hydrocarbons (as traced by C2H), and potential CO ice line tracers (N2H+, and H2CO) appear as a sequence of sharp and diffuse rings of increasing radii. The characteristic sizes of these molecular emission rings, which range from ~25 to >100 AU in radius, are evident in radial emission-line surface brightness profiles extracted from the deprojected disk images. We find that emission from 13CO emission transitions from optically thin to thick within ~50 AU, whereas C18O emission remains optically thin within this radius. We summarize the insight into the physical and chemical processes within this evolved protoplanetary disk that can be obtained from comparisons of the various emission-line morphologies with each other and with that of the continuum (large-grain) emission on size scales of tens of AU.This research is supported by NASA Exoplanets program grant NNX16AB43G to RIT

  14. Improved treatment of global positioning system force parameters in precise orbit determination applications

    Science.gov (United States)

    Vigue, Y.; Lichten, S. M.; Muellerschoen, R. J.; Blewitt, G.; Heflin, M. B.

    1993-01-01

    Data collected from a worldwide 1992 experiment were processed at JPL to determine precise orbits for the satellites of the Global Positioning System (GPS). A filtering technique was tested to improve modeling of solar-radiation pressure force parameters for GPS satellites. The new approach improves orbit quality for eclipsing satellites by a factor of two, with typical results in the 25- to 50-cm range. The resultant GPS-based estimates for geocentric coordinates of the tracking sites, which include the three DSN sites, are accurate to 2 to 8 cm, roughly equivalent to 3 to 10 nrad of angular measure.

  15. Evaluation of the accuracy of volume determination on the orbit and eyeball using MRI

    International Nuclear Information System (INIS)

    Chau, Anson; Fung, Karl; Yap, Maurice

    2005-01-01

    Purpose: This study reports a calibration carried out on phantoms simulating the orbit and eyeball to evaluate the accuracy of volumetric determination using MRI DICOM (Digital Imaging and Communication in Medicine) images. Methods: Ten tailor-made spherical silicon balls ranging in size from 5 to 14 cm 3 and 10 silicon moulds of orbits from 10 human dried skulls were used to simulate the eyes and orbits, respectively. The CISS (Constructive interference in steady state, TR/TE = 16/8 ms) T2-weighted sequence was taken using a Siemens MRI scanner. The volume of each phantom was computed and compared with the known physical volumes. Results: The computed and physical volumes were highly correlated for both eyeball (r = 0.997) and the orbit (r = 0.992) phantoms. Coefficients of variation of the computed and physical volumes were low. Consequently, it is possible to apply a calibration value to the computed volume to derive the physical volume with a high level of confidence. Conclusion: We conclude that with appropriate calibration, it is viable to use MRI DICOM images to derive the volume of the eyeball and the orbit

  16. Evaluation of the accuracy of volume determination on the orbit and eyeball using MRI

    Energy Technology Data Exchange (ETDEWEB)

    Chau, Anson [Department of Optometry and Radiography, Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China); Fung, Karl [Department of Optometry and Radiography, Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China)]. E-mail: orkarl@polyu.edu.hk; Yap, Maurice [Department of Optometry and Radiography, Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong (China)

    2005-02-01

    Purpose: This study reports a calibration carried out on phantoms simulating the orbit and eyeball to evaluate the accuracy of volumetric determination using MRI DICOM (Digital Imaging and Communication in Medicine) images. Methods: Ten tailor-made spherical silicon balls ranging in size from 5 to 14 cm{sup 3} and 10 silicon moulds of orbits from 10 human dried skulls were used to simulate the eyes and orbits, respectively. The CISS (Constructive interference in steady state, TR/TE = 16/8 ms) T2-weighted sequence was taken using a Siemens MRI scanner. The volume of each phantom was computed and compared with the known physical volumes. Results: The computed and physical volumes were highly correlated for both eyeball (r = 0.997) and the orbit (r = 0.992) phantoms. Coefficients of variation of the computed and physical volumes were low. Consequently, it is possible to apply a calibration value to the computed volume to derive the physical volume with a high level of confidence. Conclusion: We conclude that with appropriate calibration, it is viable to use MRI DICOM images to derive the volume of the eyeball and the orbit.

  17. Schmidt-Kalman Filter with Polynomial Chaos Expansion for Orbit Determination of Space Objects

    Science.gov (United States)

    Yang, Y.; Cai, H.; Zhang, K.

    2016-09-01

    Parameter errors in orbital models can result in poor orbit determination (OD) using a traditional Kalman filter. One approach to account for these errors is to consider them in the so-called Schmidt-Kalman filter (SKF), by augmenting the state covariance matrix (CM) with additional parameter covariance rather than additively estimating these so-called "consider" parameters. This paper introduces a new SKF algorithm with polynomial chaos expansion (PCE-SKF). The PCE approach has been proved to be more efficient than Monte Carlo method for propagating the input uncertainties onto the system response without experiencing any constraints of linear dynamics, or Gaussian distributions of the uncertainty sources. The state and covariance needed in the orbit prediction step are propagated using PCE. An inclined geosynchronous orbit scenario is set up to test the proposed PCE-SKF based OD algorithm. The satellite orbit is propagated based on numerical integration, with the uncertain coefficient of solar radiation pressure considered. The PCE-SKF solutions are compared with extended Kalman filter (EKF), SKF and PCE-EKF (EKF with PCE) solutions. It is implied that the covariance propagation using PCE leads to more precise OD solutions in comparison with those based on linear propagation of covariance.

  18. New method of GPS orbit determination from GCPS network for the purpose of DOP calculations

    Directory of Open Access Journals (Sweden)

    Aly M. El-naggar

    2012-06-01

    Full Text Available The accuracy of GPS measurement satisfies the requirements of some applications, but many applications require an improvement of GPS measurement accuracy. For precise positioning by GPS, it is necessary to perform GPS mission planning. The GPS mission planning is a pre-survey task in which the values of Dilution Of Precision (DOP should be predicted for the observation points, this task should determine the best observation periods which meet the project requirements. The main purpose of this work is to study a rather simple but still fairly accurate algorithm to determine the artificial satellite orbits for the purpose of DOP calculation. The orbit determination algorithm proposed in this paper is implemented by using several reference stations and calculated the orbits by new algorithm; inverse GPS. Inverse GPS means that reference stations are considered as satellites and satellite as receiver. This new algorithm used to calculate the satellite orbit which is mainly used to calculate the DOP. A comparison is done between the estimated PDOP by using satellite coordinates from new method and from the SP3 (Standard Product # 3 file.

  19. Development of constraint algorithm for the number of electrons in molecular orbitals consisting mainly 4f atomic orbitals of rare-earth elements and its introduction to tight-binding quantum chemical molecular dynamics method

    International Nuclear Information System (INIS)

    Endou, Akira; Onuma, Hiroaki; Jung, Sun-ho

    2007-01-01

    Our original tight-binding quantum chemical molecular dynamics code, Colors', has been successfully applied to the theoretical investigation of complex materials including rare-earth elements, e.g., metal catalysts supported on a CeO 2 surface. To expand our code so as to obtain a good convergence for the electronic structure of a calculation system including a rare-earth element, we developed a novel algorithm to provide a constraint condition for the number of electrons occupying the selected molecular orbitals that mainly consist of 4f atomic orbitals of the rare-earth element. This novel algorithm was introduced in Colors. Using Colors, we succeeded in obtaining the classified electronic configurations of the 4f atomic orbitals of Ce 4+ and reduced Ce ions in a CeO 2 bulk model with one oxygen defect, which makes it difficult to obtain a good convergence using a conventional first-principles quantum chemical calculation code. (author)

  20. Fragment molecular orbital study on electron tunneling mechanisms in bacterial photosynthetic reaction center.

    Science.gov (United States)

    Kitoh-Nishioka, Hirotaka; Ando, Koji

    2012-11-01

    The tunneling mechanisms of electron transfers (ETs) in photosynthetic reaction center of Blastochloris viridis are studied by the ab initio fragment molecular orbital (FMO) method combined with the generalized Mulliken-Hush (GMH) and the bridge Green function (GF) calculations of the electronic coupling T(DA) and the tunneling current method for the ET pathway analysis at the fragment-based resolution. For the ET from batctriopheophytin (H(L)) to menaquinone (MQ), a major tunneling current through Trp M250 and a minor back flow via Ala M215, Ala M216, and His M217 are quantified. For the ET from MQ to ubiquinone, the major tunneling pathway via the nonheme Fe(2+) and His L190 is identified as well as minor pathway via His M217 and small back flows involving His L230, Glu M232, and His M264. At the given molecular structure from X-ray experiment, the spin state of the Fe(2+) ion, its replacement by Zn(2+), or its removal are found to affect the T(DA) value by factors within 2.2. The calculated T(DA) values, together with experimentally estimated values of the driving force and the reorganization energy, give the ET rates in reasonable agreement with experiments.

  1. TerraSAR-X precise orbit determination with real-time GPS ephemerides

    Science.gov (United States)

    Wermuth, Martin; Hauschild, Andre; Montenbruck, Oliver; Kahle, Ralph

    TerraSAR-X is a German Synthetic Aperture Radar (SAR) satellite, which was launched in June 2007 from Baikonour. Its task is to acquire radar images of the Earth's surface. In order to locate the radar data takes precisely, the satellite is equipped with a high-quality dual-frequency GPS receiver -the Integrated Geodetic and Occultation Receiver (IGOR) provided by the GeoForschungsZentrum Potsdam (GFZ). Using GPS observations from the IGOR instrument in a reduced dynamic precise orbit determination (POD), the German Space Operations Center (DLR/GSOC) is computing rapid and science orbit products on a routine basis. The rapid orbit products arrive with a latency of about one hour after data reception with an accuracy of 10-20 cm. Science orbit products are computed with a latency of five days achieving an accuracy of about 5cm (3D-RMS). For active and future Earth observation missions, the availability of near real-time precise orbit information is becoming more and more important. Other applications of near real-time orbit products include the processing of GNSS radio occulation measurements for atmospheric sounding as well as altimeter measurements of ocean surface heights, which are nowadays employed in global weather and ocean circulation models with short latencies. For example after natural disasters it is necessary to evaluate the damage by satellite images as soon as possible. The latency and quality of POD results is mainly driven by the availability of precise GPS ephemerides. In order to have high-quality GPS ephemerides available at real-time, GSOC has developed the real-time clock estimation system RETICLE. The system receives NTRIP-data streams with GNSS observations from the global tracking network of IGS in real-time. Using the known station position, RETICLE estimates precise GPS satellite clock offsets and drifts based on the most recent available IGU predicted orbits. The clock offset estimates have an accuracy of better than 0.3 ns and are

  2. Autonomous determination of orbit for probe around asteroids using unscented Kalman filter

    Institute of Scientific and Technical Information of China (English)

    崔平远; 崔祜涛; 黄翔宇; 栾恩杰

    2003-01-01

    The observed images of the asteroid and the asteroid reference images are used to obtain the probe-to-asteroid direction and the location of the limb features of the asteroid in the inertial coordinate. These informa-tion in combination with the shape model of the asteroid and attitude information of the probe are utilized to ob-tain the position of the probe. The position information is then input to the UKF which determines the real-timeorbit of the probe. Finally, the autonomous orbit determination algorithm is validated using digital simulation.The determination of orbit using UKF is compared with that using extended Kalman filter (EKF), and the resultshows that UKF is superior to EKF.

  3. Introduction to Computational Chemistry: Teaching Hu¨ckel Molecular Orbital Theory Using an Excel Workbook for Matrix Diagonalization

    Science.gov (United States)

    Litofsky, Joshua; Viswanathan, Rama

    2015-01-01

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

  4. Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

    Directory of Open Access Journals (Sweden)

    Pascal R. Ewen

    2014-11-01

    Full Text Available The improvement of molecular electronic devices such as organic light-emitting diodes requires fundamental knowledge about the structural and electronic properties of the employed molecules as well as their interactions with neighboring molecules or interfaces. We show that highly resolved scanning tunneling microscopy (STM and spectroscopy (STS are powerful tools to correlate the electronic properties of phosphorescent complexes (i.e., triplet emitters with their molecular structure as well as the local environment around a single molecule. We used spectroscopic mapping to visualize several occupied and unoccupied molecular frontier orbitals of Pt(II complexes adsorbed on Au(111. The analysis showed that the molecules exhibit a peculiar localized strong hybridization that leads to partial depopulation of a dz² orbital, while the ligand orbitals are almost unchanged. We further found that substitution of functional groups at well-defined positions can alter specific molecular orbitals without influencing the others. The results open a path toward the tailored design of electronic and optical properties of triplet emitters by smart ligand substitution, which may improve the performance of future OLED devices.

  5. Determination of morphological features and molecular interactions ...

    African Journals Online (AJOL)

    This research focused on identifying the morphological features and molecular interactions of the Nigerian Bentonitic clays using Scanning Electron Microscope (SEM) characterisation technique. The SEM microstructure images indicated that the bentonite samples are generally moderately dispersive to dispersive with ...

  6. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  7. Orbit Determination of the SELENE Satellites Using Multi-Satellite Data Types and Evaluation of SELENE Gravity Field Models

    Science.gov (United States)

    Goossens, S.; Matsumoto, K.; Noda, H.; Araki, H.; Rowlands, D. D.; Lemoine, F. G.

    2011-01-01

    The SELENE mission, consisting of three separate satellites that use different terrestrial-based tracking systems, presents a unique opportunity to evaluate the contribution of these tracking systems to orbit determination precision. The tracking data consist of four-way Doppler between the main orbiter and one of the two sub-satellites while the former is over the far side, and of same-beam differential VLBI tracking between the two sub-satellites. Laser altimeter data are also used for orbit determination. The contribution to orbit precision of these different data types is investigated through orbit overlap analysis. It is shown that using four-way and VLBI data improves orbit consistency for all satellites involved by reducing peak values in orbit overlap differences that exist when only standard two-way Doppler and range data are used. Including laser altimeter data improves the orbit precision of the SELENE main satellite further, resulting in very smooth total orbit errors at an average level of 18m. The multi-satellite data have also resulted in improved lunar gravity field models, which are assessed through orbit overlap analysis using Lunar Prospector tracking data. Improvements over a pre-SELENE model are shown to be mostly in the along-track and cross-track directions. Orbit overlap differences are at a level between 13 and 21 m with the SELENE models, depending on whether l-day data overlaps or I-day predictions are used.

  8. Flight dynamics facility operational orbit determination support for the ocean topography experiment

    Science.gov (United States)

    Bolvin, D. T.; Schanzle, A. F.; Samii, M. V.; Doll, C. E.

    1991-01-01

    The Ocean Topography Experiment (TOPEX/POSEIDON) mission is designed to determine the topography of the Earth's sea surface across a 3 yr period, beginning with launch in June 1992. The Goddard Space Flight Center Dynamics Facility has the capability to operationally receive and process Tracking and Data Relay Satellite System (TDRSS) tracking data. Because these data will be used to support orbit determination (OD) aspects of the TOPEX mission, the Dynamics Facility was designated to perform TOPEX operational OD. The scientific data require stringent OD accuracy in navigating the TOPEX spacecraft. The OD accuracy requirements fall into two categories: (1) on orbit free flight; and (2) maneuver. The maneuver OD accuracy requirements are of two types; premaneuver planning and postmaneuver evaluation. Analysis using the Orbit Determination Error Analysis System (ODEAS) covariance software has shown that, during the first postlaunch mission phase of the TOPEX mission, some postmaneuver evaluation OD accuracy requirements cannot be met. ODEAS results also show that the most difficult requirements to meet are those that determine the change in the components of velocity for postmaneuver evaluation.

  9. An orbit determination algorithm for small satellites based on the magnitude of the earth magnetic field

    Science.gov (United States)

    Zagorski, P.; Gallina, A.; Rachucki, J.; Moczala, B.; Zietek, S.; Uhl, T.

    2018-06-01

    Autonomous attitude determination systems based on simple measurements of vector quantities such as magnetic field and the Sun direction are commonly used in very small satellites. However, those systems always require knowledge of the satellite position. This information can be either propagated from orbital elements periodically uplinked from the ground station or measured onboard by dedicated global positioning system (GPS) receiver. The former solution sacrifices satellite autonomy while the latter requires additional sensors which may represent a significant part of mass, volume, and power budget in case of pico- or nanosatellites. Hence, it is thought that a system for onboard satellite position determination without resorting to GPS receivers would be useful. In this paper, a novel algorithm for determining the satellite orbit semimajor-axis is presented. The methods exploit only the magnitude of the Earth magnetic field recorded onboard by magnetometers. This represents the first step toward an extended algorithm that can determine all orbital elements of the satellite. The method is validated by numerical analysis and real magnetic field measurements.

  10. Geocoding of SAR Image Using the Orbit and Attitude Determination of RADARSAT

    Directory of Open Access Journals (Sweden)

    Jin Wook So

    1998-06-01

    Full Text Available The Synthetic Aperture Radar (SAR image and the Digital Elevation Model (DEM of an target area are put into use to generate three dimensional image map. An method of image map generation is explained. The orbit and attitude determination of satellite makes it possible to model signal acquisition configuration precisely, which is a key to mapping image coordinates to geographic coordinates of concerned area. An application is made to RADARSAT in the purpose of testing its validity. To determine the orbit, zero Doppler range is used. And to determine the attitude, Doppler centroid frequency, which is the frequency observed when target is in the center of antenna's view, is used. Conventional geocoding has been performed on the basis of direct method(mapping image coordinates to geographic coordinates, but in this research the inverse method (mapping from geographic coordinates to image coordinates is taken. This paper shows that precise signal acquisition modeling based on the orbit and attitude determination of satellite as a platform leads to a satellite-centered accurate geocoding process. It also shows how to model relative motion between spaceborne radar and target. And the relative motion is described in ECIC (earth-centered initial coordinates using Doppler equation and signal acquisition geometry.

  11. Precise orbit determination of Multi-GNSS constellation including GPS GLONASS BDS and GALIEO

    Science.gov (United States)

    Dai, Xiaolei

    2014-05-01

    In addition to the existing American global positioning system (GPS) and the Russian global navigation satellite system (GLONASS), the new generation of GNSS is emerging and developing, such as the Chinese BeiDou satellite navigation system (BDS) and the European GALILEO system. Multi-constellation is expected to contribute to more accurate and reliable positioning and navigation service. However, the application of multi-constellation challenges the traditional precise orbit determination (POD) strategy that was designed usually for single constellation. In this contribution, we exploit a more rigorous multi-constellation POD strategy for the ongoing IGS multi-GNSS experiment (MGEX) where the common parameters are identical for each system, and the frequency- and system-specified parameters are employed to account for the inter-frequency and inter-system biases. Since the authorized BDS attitude model is not yet released, different BDS attitude model are implemented and their impact on orbit accuracy are studied. The proposed POD strategy was implemented in the PANDA (Position and Navigation Data Analyst) software and can process observations from GPS, GLONASS, BDS and GALILEO together. The strategy is evaluated with the multi-constellation observations from about 90 MGEX stations and BDS observations from the BeiDou experimental tracking network (BETN) of Wuhan University (WHU). Of all the MGEX stations, 28 stations record BDS observation, and about 80 stations record GALILEO observations. All these data were processed together in our software, resulting in the multi-constellation POD solutions. We assessed the orbit accuracy for GPS and GLONASS by comparing our solutions with the IGS final orbit, and for BDS and GALILEO by overlapping our daily orbit solution. The stability of inter-frequency bias of GLONASS and inter-system biases w.r.t. GPS for GLONASS, BDS and GALILEO were investigated. At last, we carried out precise point positioning (PPP) using the multi

  12. Isolation, Characterization and Molecular weight determination of ...

    African Journals Online (AJOL)

    Enzyme purification to homogeneity was carried out by anion exchange chromatography on DEAE-Sepharose. SDS-PAGE revealed molecular mass of 87 kDa. Maximal activity of the enzymes was observed at 50°C at pH 4 and was stimulated by Ca2+, Co2+, Mg2+ (test at 10 Mm each) and inhibited by Fe2+. Ethanol at an ...

  13. Comparison of Sigma-Point and Extended Kalman Filters on a Realistic Orbit Determination Scenario

    Science.gov (United States)

    Gaebler, John; Hur-Diaz. Sun; Carpenter, Russell

    2010-01-01

    Sigma-point filters have received a lot of attention in recent years as a better alternative to extended Kalman filters for highly nonlinear problems. In this paper, we compare the performance of the additive divided difference sigma-point filter to the extended Kalman filter when applied to orbit determination of a realistic operational scenario based on the Interstellar Boundary Explorer mission. For the scenario studied, both filters provided equivalent results. The performance of each is discussed in detail.

  14. Application of the Constrained Admissible Region Multiple Hypothesis Filter to Initial Orbit Determination of a Break-up

    Science.gov (United States)

    Kelecy, Tom; Shoemaker, Michael; Jah, Moriba

    2013-08-01

    A break-up in Low Earth Orbit (LEO) is simulated for 10 objects having area-to-mass ratios (AMR's) ranging from 0.1-10.0 m2/kg. The Constrained Admissible Region Multiple Hypothesis Filter (CAR-MHF) is applied to determining and characterizing the orbit and atmospheric drag parameters (CdA/m) simultaneously for each of the 10 objects with no a priori orbit or drag information. The results indicate that CAR-MHF shows promise for accurate, unambiguous and autonomous determination of the orbit and drag states.

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

    Science.gov (United States)

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

    2015-03-01

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

  16. AB INITIO molecular orbital studies of some high temperature metal halide complexes

    International Nuclear Information System (INIS)

    Curtiss, L.A.

    1978-01-01

    The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al 2 F 6 , Al 2 Cl 6 , AlF 3 NH 3 , AlCl 3 NH 3 , and AlF 3 N 2 . The Al 2 X 6 complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX 3 NH 3 complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF 3 N 2 complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level

  17. Evaluation of electronic states of implanted materials by molecular orbital calculation

    International Nuclear Information System (INIS)

    Saito, Jun-ichi; Kano, Shigeki

    1997-07-01

    In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

  18. Leakage and sweet spots in triple-quantum-dot spin qubits: A molecular-orbital study

    Science.gov (United States)

    Zhang, Chengxian; Yang, Xu-Chen; Wang, Xin

    2018-04-01

    A triple-quantum-dot system can be operated as either an exchange-only qubit or a resonant-exchange qubit. While it is generally believed that the decisive advantage of the resonant-exchange qubit is the suppression of charge noise because it is operated at a sweet spot, we show that the leakage is also an important factor. Through molecular-orbital-theoretic calculations, we show that when the system is operated in the exchange-only scheme, the leakage to states with double electron occupancy in quantum dots is severe when rotations around the axis 120∘ from z ̂ is performed. While this leakage can be reduced by either shrinking the dots or separating them further, the exchange interactions are also suppressed at the same time, making the gate operations unfavorably slow. When the system is operated as a resonant-exchange qubit, the leakage is three to five orders of magnitude smaller. We have also calculated the optimal detuning point which minimizes the leakage for the resonant-exchange qubit, and have found that although it does not coincide with the double sweet spot for the charge noise, they are rather close. Our results suggest that the resonant-exchange qubit has another advantage, that leakage can be greatly suppressed compared to the exchange-only qubit, and operating at the double sweet spot point should be optimal both for reducing charge noise and suppressing leakage.

  19. Pyrene Molecular Orbital Shuffle-Controlling Excited State and Redox Properties by Changing the Nature of the Frontier Orbitals.

    Science.gov (United States)

    Merz, Julia; Fink, Julian; Friedrich, Alexandra; Krummenacher, Ivo; Al Mamari, Hamad H; Lorenzen, Sabine; Haehnel, Martin; Eichhorn, Antonius; Moos, Michael; Holzapfel, Marco; Braunschweig, Holger; Lambert, Christoph; Steffen, Andreas; Ji, Lei; Marder, Todd B

    2017-09-21

    We show that by judicious choice of substituents at the 2- and 7-positions of pyrene, the frontier orbital order of pyrene can be modified, giving enhanced control over the nature and properties of the photoexcited states and the redox potentials. Specifically, we introduced a julolidine-like moiety and Bmes 2 (mes=2,4,6-Me 3 C 6 H 2 ) as very strong donor (D) and acceptor (A), respectively, giving 2,7-D-π-D- and unsymmetric 2,7-D-π-A-pyrene derivatives, in which the donor destabilizes the HOMO-1 and the acceptor stabilizes the LUMO+1 of the pyrene core. Consequently, for 2,7-substituted pyrene derivatives, unusual properties are obtained. For example, very large bathochromic shifts were observed for all of our compounds, and unprecedented green light emission occurs for the D/D system. In addition, very high radiative rate constants in solution and in the solid state were recorded for the D-π-D- and D-π-A-substituted compounds. All compounds show reversible one-electron oxidations, and Jul 2 Pyr exhibits a second oxidation, with the largest potential splitting (ΔE=440 mV) thus far reported for 2,7-substituted pyrenes. Spectroelectrochemical measurements confirm an unexpectedly strong coupling between the 2,7-substituents in our pyrene derivatives. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Orbit determination using real tracking data from FY3C-GNOS

    Science.gov (United States)

    Xiong, Chao; Lu, Chuanfang; Zhu, Jun; Ding, Huoping

    2017-08-01

    China is currently developing the BeiDou Navigation Satellite System, also known as BDS. The nominal constellation of BDS (regional), which had been able to provide preliminary regional positioning and navigation functions, was composed of fourteen satellites, including 5 GEO, 5 IGSO and 4 MEO satellites, and was realized by the end of 2013. Global navigation satellite system occultation sounder (GNOS) on board the Fengyun3C (FY3C) satellite, which is the first BDS/GPS compatible radio occultation (RO) sounder in the world, was launched on 23 September 2013. The GNOS instrument is capable of tracking up to 6 BeiDou satellites and more than 8 GPS satellites. We first present a quality analysis using 1-week onboard BDS/GPS measurements collected by GNOS. Satellite visibility, multipath combination and the ratio of cycle slips are analyzed. The analysis of satellite visibility shows that for one week the BDS receiver can track up to 6 healthy satellites. The analysis of multipath combinations (MPC) suggests more multipath present for BDS than GPS for the CA code (B1 MPC is 0.597 m, L1 MPC is 0.326 m), but less multipath for the P code (B2 MPC is 0.421 m, L2 MPC is 0.673 m). More cycle slips occur for the BDS than for the GPS receiver as shown by the ratio of total satellites/cycle slips observed over a 24 h period. Both the maximum value and average of the ratio of cycle slips based on BDS measurements is 72/50.29, which is smaller than 368/278.71 based on GPS measurements. Second, the results of reduced dynamic orbit determination using BDS/GPS code and phase measurements, standalone BDS SPP (Single Point Positioning) kinematic solution and real-time orbit determination using BDS/GPS code measurements are presented and analyzed. Using an overlap analysis, the orbit consistency of FY3C-GNOS is about 3.80 cm. The precision of BDS only solutions is about 22 cm. The precision of FY3C-GNOS orbit with the Helmert variance component estimation are improved slightly after

  1. DPOD2005: An extension of ITRF2005 for Precise Orbit Determination

    Science.gov (United States)

    Willis, P.; Ries, J. C.; Zelensky, N. P.; Soudarin, L.; Fagard, H.; Pavlis, E. C.; Lemoine, F. G.

    2009-09-01

    For Precise Orbit Determination of altimetry missions, we have computed a data set of DORIS station coordinates defined for specific time intervals called DPOD2005. This terrestrial reference set is an extension of ITRF2005. However, it includes all new DORIS stations and is more reliable, as we disregard stations with large velocity formal errors as they could contaminate POD computations in the near future. About 1/4 of the station coordinates need to be defined as they do not appear in the original ITRF2005 realization. These results were verified with available DORIS and GPS results, as the integrity of DPOD2005 is almost as critical as its accuracy. Besides station coordinates and velocities, we also provide additional information such as periods for which DORIS data should be disregarded for specific DORIS stations, and epochs of coordinate and velocity discontinuities (related to either geophysical events, equipment problem or human intervention). The DPOD model was tested for orbit determination for TOPEX/Poseidon (T/P), Jason-1 and Jason-2. Test results show DPOD2005 offers improvement over the original ITRF2005, improvement that rapidly and significantly increases after 2005. Improvement is also significant for the early T/P cycles indicating improved station velocities in the DPOD2005 model and a more complete station set. Following 2005 the radial accuracy and centering of the ITRF2005-original orbits rapidly degrades due to station loss.

  2. Coarse Initial Orbit Determination for a Geostationary Satellite Using Single-Epoch GPS Measurements

    Directory of Open Access Journals (Sweden)

    Ghangho Kim

    2015-04-01

    Full Text Available A practical algorithm is proposed for determining the orbit of a geostationary orbit (GEO satellite using single-epoch measurements from a Global Positioning System (GPS receiver under the sparse visibility of the GPS satellites. The algorithm uses three components of a state vector to determine the satellite’s state, even when it is impossible to apply the classical single-point solutions (SPS. Through consideration of the characteristics of the GEO orbital elements and GPS measurements, the components of the state vector are reduced to three. However, the algorithm remains sufficiently accurate for a GEO satellite. The developed algorithm was tested on simulated measurements from two or three GPS satellites, and the calculated maximum position error was found to be less than approximately 40 km or even several kilometers within the geometric range, even when the classical SPS solution was unattainable. In addition, extended Kalman filter (EKF tests of a GEO satellite with the estimated initial state were performed to validate the algorithm. In the EKF, a reliable dynamic model was adapted to reduce the probability of divergence that can be caused by large errors in the initial state.

  3. 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.

  4. First Attempt of Orbit Determination of SLR Satellites and Space Debris Using Genetic Algorithms

    Science.gov (United States)

    Deleflie, F.; Coulot, D.; Descosta, R.; Fernier, A.; Richard, P.

    2013-08-01

    We present an orbit determination method based on genetic algorithms. Contrary to usual estimation methods mainly based on least-squares methods, these algorithms do not require any a priori knowledge of the initial state vector to be estimated. These algorithms can be applied when a new satellite is launched or for uncatalogued objects that appear in images obtained from robotic telescopes such as the TAROT ones. We show in this paper preliminary results obtained from an SLR satellite, for which tracking data acquired by the ILRS network enable to build accurate orbital arcs at a few centimeter level, which can be used as a reference orbit ; in this case, the basic observations are made up of time series of ranges, obtained from various tracking stations. We show as well the results obtained from the observations acquired by the two TAROT telescopes on the Telecom-2D satellite operated by CNES ; in that case, the observations are made up of time series of azimuths and elevations, seen from the two TAROT telescopes. The method is carried out in several steps: (i) an analytical propagation of the equations of motion, (ii) an estimation kernel based on genetic algorithms, which follows the usual steps of such approaches: initialization and evolution of a selected population, so as to determine the best parameters. Each parameter to be estimated, namely each initial keplerian element, has to be searched among an interval that is preliminary chosen. The algorithm is supposed to converge towards an optimum over a reasonable computational time.

  5. Coarse Initial Orbit Determination for a Geostationary Satellite Using Single-Epoch GPS Measurements

    Science.gov (United States)

    Kim, Ghangho; Kim, Chongwon; Kee, Changdon

    2015-01-01

    A practical algorithm is proposed for determining the orbit of a geostationary orbit (GEO) satellite using single-epoch measurements from a Global Positioning System (GPS) receiver under the sparse visibility of the GPS satellites. The algorithm uses three components of a state vector to determine the satellite’s state, even when it is impossible to apply the classical single-point solutions (SPS). Through consideration of the characteristics of the GEO orbital elements and GPS measurements, the components of the state vector are reduced to three. However, the algorithm remains sufficiently accurate for a GEO satellite. The developed algorithm was tested on simulated measurements from two or three GPS satellites, and the calculated maximum position error was found to be less than approximately 40 km or even several kilometers within the geometric range, even when the classical SPS solution was unattainable. In addition, extended Kalman filter (EKF) tests of a GEO satellite with the estimated initial state were performed to validate the algorithm. In the EKF, a reliable dynamic model was adapted to reduce the probability of divergence that can be caused by large errors in the initial state. PMID:25835299

  6. On-orbit real-time magnetometer bias determination for micro-satellites without attitude information

    Directory of Open Access Journals (Sweden)

    Zhang Zhen

    2015-10-01

    Full Text Available Due to the disadvantages such as complex calculation, low accuracy of estimation, and being non real time in present methods, a new real-time algorithm is developed for on-orbit magnetometer bias determination of micro-satellites without attitude knowledge in this paper. This method uses the differential value approach. It avoids the impact of quartic nature and uses the iterative method to satisfy real-time applications. Simulation results indicate that the new real-time algorithm is more accurate compared with other methods, which are also tested by an experiment system using real noise data. With the new real-time algorithm, a magnetometer calibration can be taken on-orbit and will reduce the demand for computing power effectively.

  7. Isolation, characterization and molecular weight determination of ...

    African Journals Online (AJOL)

    Shanmugam

    2013-01-30

    Jan 30, 2013 ... The total protein content of sponge collagen was relatively high (32%). While determining ... cannot be used as a component of some foods, due to religious ..... pollock skin collagen and pig collagen species. The collagen ...

  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. Frontier molecular orbitals of a single molecule adsorbed on thin insulating films supported by a metal substrate: electron and hole attachment energies.

    Science.gov (United States)

    Scivetti, Iván; Persson, Mats

    2017-09-06

    We present calculations of vertical electron and hole attachment energies to the frontier orbitals of a pentacene molecule absorbed on multi-layer sodium chloride films supported by a copper substrate using a simplified density functional theory (DFT) method. The adsorbate and the film are treated fully within DFT, whereas the metal is treated implicitly by a perfect conductor model. We find that the computed energy gap between the highest and lowest unoccupied molecular orbitals-HOMO and LUMO -from the vertical attachment energies increases with the thickness of the insulating film, in agreement with experiments. This increase of the gap can be rationalised in a simple dielectric model with parameters determined from DFT calculations and is found to be dominated by the image interaction with the metal. We find, however, that this simplified model overestimates the downward shift of the energy gap in the limit of an infinitely thick film.

  10. Sex determination in Medfly: A molecular approach

    International Nuclear Information System (INIS)

    Saccone, G.; Pane, A.; Testa, G.; Santoro, M.; De Martino, G.; Di Paola, F.; Polito, L.C.; Louis, C.

    2000-01-01

    With the aim of developing new strategies of control to limit the damages inflicted on fruit crops by Ceratitis capitata (Wied.) (Medfly), a biotechnological approach is undertaken whereby female viability would be impaired or male viability would be improved following the introduction of specific genes into the genome of C. capitata. Only males will then be mass produced and released in the infested areas after sterilisation (Louis et al. 1987). Such conditional lethal or 'advantageous' genes could be expressed in transgenic flies either female-specifically or male-specifically by using cis regulative sequences obtained from previously isolated endogenous Ceratitis genes (Saccone et al. 1996, 1998). By using molecular strategies based on a subtractive technique, we have recently isolated male-specifically expressed genes in the Medfly. Furthermore, we present the current status of the research on the Ceratitis dsx gene, showing sex-specific alternative splicing as in Drosophila, and on the tra-inaZ strategy to induce in Drosophila flies female-specific conditional lethality

  11. Molecular Diffusion Coefficients: Experimental Determination and Demonstration.

    Science.gov (United States)

    Fate, Gwendolyn; Lynn, David G.

    1990-01-01

    Presented are laboratory methods which allow the demonstration and determination of the diffusion coefficients of compounds ranging in size from water to small proteins. Included are the procedures involving the use of a spectrometer, UV cell, triterated agar, and oxygen diffusion. Results including quantification are described. (CW)

  12. 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.

  13. Improving multi-GNSS ultra-rapid orbit determination for real-time precise point positioning

    Science.gov (United States)

    Li, Xingxing; Chen, Xinghan; Ge, Maorong; Schuh, Harald

    2018-03-01

    Currently, with the rapid development of multi-constellation Global Navigation Satellite Systems (GNSS), the real-time positioning and navigation are undergoing dramatic changes with potential for a better performance. To provide more precise and reliable ultra-rapid orbits is critical for multi-GNSS real-time positioning, especially for the three merging constellations Beidou, Galileo and QZSS which are still under construction. In this contribution, we present a five-system precise orbit determination (POD) strategy to fully exploit the GPS + GLONASS + BDS + Galileo + QZSS observations from CDDIS + IGN + BKG archives for the realization of hourly five-constellation ultra-rapid orbit update. After adopting the optimized 2-day POD solution (updated every hour), the predicted orbit accuracy can be obviously improved for all the five satellite systems in comparison to the conventional 1-day POD solution (updated every 3 h). The orbit accuracy for the BDS IGSO satellites can be improved by about 80, 45 and 50% in the radial, cross and along directions, respectively, while the corresponding accuracy improvement for the BDS MEO satellites reaches about 50, 20 and 50% in the three directions, respectively. Furthermore, the multi-GNSS real-time precise point positioning (PPP) ambiguity resolution has been performed by using the improved precise satellite orbits. Numerous results indicate that combined GPS + BDS + GLONASS + Galileo (GCRE) kinematic PPP ambiguity resolution (AR) solutions can achieve the shortest time to first fix (TTFF) and highest positioning accuracy in all coordinate components. With the addition of the BDS, GLONASS and Galileo observations to the GPS-only processing, the GCRE PPP AR solution achieves the shortest average TTFF of 11 min with 7{°} cutoff elevation, while the TTFF of GPS-only, GR, GE and GC PPP AR solution is 28, 15, 20 and 17 min, respectively. As the cutoff elevation increases, the reliability and accuracy of GPS-only PPP AR solutions

  14. Modeling of Non-Gravitational Forces for Precise and Accurate Orbit Determination

    Science.gov (United States)

    Hackel, Stefan; Gisinger, Christoph; Steigenberger, Peter; Balss, Ulrich; Montenbruck, Oliver; Eineder, Michael

    2014-05-01

    Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The precise reconstruction of the satellite's trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency Integrated Geodetic and Occultation Receiver (IGOR) onboard the spacecraft. The increasing demand for precise radar products relies on validation methods, which require precise and accurate orbit products. An analysis of the orbit quality by means of internal and external validation methods on long and short timescales shows systematics, which reflect deficits in the employed force models. Following the proper analysis of this deficits, possible solution strategies are highlighted in the presentation. The employed Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for gravitational and non-gravitational forces. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). The satellite TerraSAR-X flies on a dusk-dawn orbit with an altitude of approximately 510 km above ground. Due to this constellation, the Sun almost constantly illuminates the satellite, which causes strong across-track accelerations on the plane rectangular to the solar rays. The indirect effect of the solar radiation is called Earth Radiation Pressure (ERP). This force depends on the sunlight, which is reflected by the illuminated Earth surface (visible spectra) and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed. The scope of

  15. Determine ISS Soyuz Orbital Module Ballistic Limits for Steel Projectiles Hypervelocity Impact Testing

    Science.gov (United States)

    Lyons, Frankel

    2013-01-01

    A new orbital debris environment model (ORDEM 3.0) defines the density distribution of the debris environment in terms of the fraction of debris that are low-density (plastic), medium-density (aluminum) or high-density (steel) particles. This hypervelocity impact (HVI) program focused on assessing ballistic limits (BLs) for steel projectiles impacting the enhanced Soyuz Orbital Module (OM) micrometeoroid and orbital debris (MMOD) shield configuration. The ballistic limit was defined as the projectile size on the threshold of failure of the OM pressure shell as a function of impact speeds and angle. The enhanced OM shield configuration was first introduced with Soyuz 30S (launched in May 2012) to improve the MMOD protection of Soyuz vehicles docked to the International Space Station (ISS). This test program provides HVI data on U.S. materials similar in composition and density to the Russian materials for the enhanced Soyuz OM shield configuration of the vehicle. Data from this test program was used to update ballistic limit equations used in Soyuz OM penetration risk assessments. The objective of this hypervelocity impact test program was to determine the ballistic limit particle size for 440C stainless steel spherical projectiles on the Soyuz OM shielding at several impact conditions (velocity and angle combinations). This test report was prepared by NASA-JSC/ HVIT, upon completion of tests.

  16. Representation of Probability Density Functions from Orbit Determination using the Particle Filter

    Science.gov (United States)

    Mashiku, Alinda K.; Garrison, James; Carpenter, J. Russell

    2012-01-01

    Statistical orbit determination enables us to obtain estimates of the state and the statistical information of its region of uncertainty. In order to obtain an accurate representation of the probability density function (PDF) that incorporates higher order statistical information, we propose the use of nonlinear estimation methods such as the Particle Filter. The Particle Filter (PF) is capable of providing a PDF representation of the state estimates whose accuracy is dependent on the number of particles or samples used. For this method to be applicable to real case scenarios, we need a way of accurately representing the PDF in a compressed manner with little information loss. Hence we propose using the Independent Component Analysis (ICA) as a non-Gaussian dimensional reduction method that is capable of maintaining higher order statistical information obtained using the PF. Methods such as the Principal Component Analysis (PCA) are based on utilizing up to second order statistics, hence will not suffice in maintaining maximum information content. Both the PCA and the ICA are applied to two scenarios that involve a highly eccentric orbit with a lower apriori uncertainty covariance and a less eccentric orbit with a higher a priori uncertainty covariance, to illustrate the capability of the ICA in relation to the PCA.

  17. Initial results of centralized autonomous orbit determination of the new-generation BDS satellites with inter-satellite link measurements

    Science.gov (United States)

    Tang, Chengpan; Hu, Xiaogong; Zhou, Shanshi; Liu, Li; Pan, Junyang; Chen, Liucheng; Guo, Rui; Zhu, Lingfeng; Hu, Guangming; Li, Xiaojie; He, Feng; Chang, Zhiqiao

    2018-01-01

    Autonomous orbit determination is the ability of navigation satellites to estimate the orbit parameters on-board using inter-satellite link (ISL) measurements. This study mainly focuses on data processing of the ISL measurements as a new measurement type and its application on the centralized autonomous orbit determination of the new-generation Beidou navigation satellite system satellites for the first time. The ISL measurements are dual one-way measurements that follow a time division multiple access (TDMA) structure. The ranging error of the ISL measurements is less than 0.25 ns. This paper proposes a derivation approach to the satellite clock offsets and the geometric distances from TDMA dual one-way measurements without a loss of accuracy. The derived clock offsets are used for time synchronization, and the derived geometry distances are used for autonomous orbit determination. The clock offsets from the ISL measurements are consistent with the L-band two-way satellite, and time-frequency transfer clock measurements and the detrended residuals vary within 0.5 ns. The centralized autonomous orbit determination is conducted in a batch mode on a ground-capable server for the feasibility study. Constant hardware delays are present in the geometric distances and become the largest source of error in the autonomous orbit determination. Therefore, the hardware delays are estimated simultaneously with the satellite orbits. To avoid uncertainties in the constellation orientation, a ground anchor station that "observes" the satellites with on-board ISL payloads is introduced into the orbit determination. The root-mean-square values of orbit determination residuals are within 10.0 cm, and the standard deviation of the estimated ISL hardware delays is within 0.2 ns. The accuracy of the autonomous orbits is evaluated by analysis of overlap comparison and the satellite laser ranging (SLR) residuals and is compared with the accuracy of the L-band orbits. The results indicate

  18. Investigation of naproxen drug using mass spectrometry, thermal analyses and semi-empirical molecular orbital calculation

    Directory of Open Access Journals (Sweden)

    M.A. Zayed

    2017-03-01

    Full Text Available Naproxen (C14H14O3 is a non-steroidal anti-inflammatory drug (NSAID. It is important to investigate its structure to know the active groups and weak bonds responsible for medical activity. In the present study, naproxen was investigated by mass spectrometry (MS, thermal analysis (TA measurements (TG/DTG and DTA and confirmed by semi empirical molecular orbital (MO calculation, using PM3 procedure. These calculations included, bond length, bond order, bond strain, partial charge distribution, ionization energy and heat of formation (ΔHf. The mass spectra and thermal analysis fragmentation pathways were proposed and compared to select the most suitable scheme representing the correct fragmentation pathway of the drug in both techniques. The PM3 procedure reveals that the primary cleavage site of the charged molecule is the rupture of the COOH group (lowest bond order and high strain which followed by CH3 loss of the methoxy group. Thermal analysis of the neutral drug reveals a high response to the temperature variation with very fast rate. It decomposed in several sequential steps in the temperature range 80–400 °C. These mass losses appear as two endothermic and one exothermic peaks which required energy values of 255.42, 10.67 and 371.49 J g−1 respectively. The initial thermal ruptures are similar to that obtained by mass spectral fragmentation (COOH rupture. It was followed by the loss of the methyl group and finally by ethylene loss. Therefore, comparison between MS and TA helps in selection of the proper pathway representing its fragmentation. This comparison is successfully confirmed by MO-calculation.

  19. Orbit of the OJ287 black hole binary as determined from the General Relativity centenary flare

    Science.gov (United States)

    Valtonen, Mauri; Gopakumar, Achamveedu; Mikkola, Seppo; Zola, Staszek; Ciprini, Stefano; Matsumoto, Katsura; Sadakane, Kozo; Kidger, Mark; Gazeas, Kosmas; Nilsson, Kari; Berdyugin, Andrei; Piirola, Vilppu; Jermak, Helen; Baliyan, Kiran; Hudec, Rene; Reichart, Daniel

    2016-05-01

    OJ287 goes through large optical flares twice each 12 years. The times of these flares have been predicted successfully now 5 times using a black hole binary model. In this model a secondary black hole goes around a primary black hole, impacting the accretion disk of the latter twice per orbital period, creating a thermal flare. Together with 6 flares from the historical data base, the set of flare timings determines uniquely the 7 parameters of the model: the two masses, the primary spin, the major axis, eccentricity and the phase of the orbit, plus a time delay parameter that gives the extent of time between accretion disk impacts and the related optical flares. Based on observations by the OJ287-15/16 Collaboration, OJ287 went into the phase of rapid flux rise on November 25, on the centenary of Einstein’s General Relativity, and peaked on December 5. At that time OJ287 was the brightest in over 30 years in optical wavelengths. The flare was of low polarization, and did not extend beyond the optical/UV region of the spectrum. On top of the main flare there were a number of small flares; their excess brightness correlates well with the simultaneous X-ray data. With these properties the main flare qualifies as the marker of the orbit of the secondary going around the primary black hole. Since the orbit solution is strongly over-determined, its parameters are known very accurately, at better than one percent level for the masses and the spin. The next flare is predicted to peak on July 28, 2019.Detailed monitoring of this event should allow us to test, for the first time, the celebrated black hole no-hair theorem for a massive black hole at the 10% level. The present data is consistent with the theorem only at a 30% level. The main difficulty in observing OJ287 from Earth at our predicted epoch is its closeness to the sun. Therefore, it is desirable to monitor OJ287 from a space-based telescope not in the vicinity of Earth. Unfortunately, this unique opportunity

  20. 3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces

    Science.gov (United States)

    Carroll, Felix A.; Blauch, David N.

    2017-01-01

    3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

  1. Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael, E-mail: michael.roemelt@theochem.rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany and Max-Planck Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr (Germany)

    2015-07-28

    Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

  2. Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H5O2+,D5O2+,andT5O2+

    International Nuclear Information System (INIS)

    Ishimoto, Takayoshi; Koyama, Michihisa

    2012-01-01

    Graphical abstract: Molecular dynamics method based on multi-component molecular orbital method was applied to basic hydrogen bonding systems, H 5 O 2 + , and its isotopomers (D 5 O 2 + andT 5 O 2 + ). Highlights: ► Molecular dynamics method with nuclear quantum effect was developed. ► Multi-component molecular orbital method was used as ab initio MO calculation. ► Developed method applied to basic hydrogen bonding system, H 5 O 2 + , and isotopomers. ► O ⋯ O vibrational stretching reflected to the distribution of protonic wavefunctions. ► H/D/T isotope effect was also analyzed. - Abstract: We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC M O) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC M O based MD (MC M O-MD) method is applied to the basic structures, H 5 O 2 + (called “Zundel ion”), and its isotopomers (D 5 O 2 + andT 5 O 2 + ). We clearly demonstrate the geometrical difference of hydrogen bonded O ⋯ O distance induced by H/D/T isotope effect because the O ⋯ O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O ⋯ O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O ⋯ O distance becomes short during the dynamics. Our proposed MC M O-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

  3. Use of regularization method in the determination of ring parameters and orbit correction

    International Nuclear Information System (INIS)

    Tang, Y.N.; Krinsky, S.

    1993-01-01

    We discuss applying the regularization method of Tikhonov to the solution of inverse problems arising in accelerator operations. This approach has been successfully used for orbit correction on the NSLS storage rings, and is presently being applied to the determination of betatron functions and phases from the measured response matrix. The inverse problem of differential equation often leads to a set of integral equations of the first kind which are ill-conditioned. The regularization method is used to combat the ill-posedness

  4. Chang?E-5T Orbit Determination Using Onboard GPS Observations

    OpenAIRE

    Su, Xing; Geng, Tao; Li, Wenwen; Zhao, Qile; Xie, Xin

    2017-01-01

    In recent years, Global Navigation Satellite System (GNSS) has played an important role in Space Service Volume, the region enclosing the altitudes above 3000 km up to 36,000 km. As an in-flight test for the feasibility as well as for the performance of GNSS-based satellite orbit determination (OD), the Chinese experimental lunar mission Chang?E-5T had been equipped with an onboard high-sensitivity GNSS receiver with GPS and GLONASS tracking capability. In this contribution, the 2-h onboard G...

  5. Local-scaling transformations and the direct determination of Kohn--Sham orbitals and potentials for beryllium

    International Nuclear Information System (INIS)

    Ludena, E.V.; Maldonado, J.; Lopez-Boada, R.; Koga, T.; Kryachko, E.S.

    1995-01-01

    Local-scaling transformations are used in the present work to obtain accurate Kohn--Sham 1s and 2s orbitals for the beryllium atom by means of a density-constrained variation of the single-determinant kinetic energy functional. An analytic representation of these Kohn--Sham orbitals is given and the quality of the different types of orbitals generated is discussed with particular reference to their kinetic energy and momenta mean values. In addition, we determine the effective Kohn--Sham potential and analyze it in terms of its exchange-only and correlation contributions

  6. Matrix isolation FT-IR spectroscopy and molecular orbital study of sarcosine methyl ester

    Science.gov (United States)

    Gómez-Zavaglia, A.; Fausto, R.

    2004-02-01

    N-methylglycine methyl ester (sarcosine-Me) has been studied by matrix isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d,p) and 6-31++G(d,p) basis set, respectively. Twelve different conformers were located in the potential energy surface of the studied compound, with the ASC conformer being the ground conformational state. This form is analogous to the dimethylglycine methyl ester most stable conformer and is characterized by a NH⋯O intramolecular hydrogen bond; in this form, the ester group assumes the cis configuration and the OC-C-N and Lp-N-C-C (where Lp is the nitrogen lone electron pair) dihedral angles are ca. -17.8 and 171.3°, respectively. The second most stable conformer ( GSC) differs from the ASC conformer essentially in the conformation assumed by the methylamino group, which in this case is gauche ( Lp-N-C-C dihedral angle equal to 79.4°). On the other hand, the third most stable conformer ( AAC) differs from the most stable form in the conformation of the OC-C-N axis (151.4°). These three forms were predicted to differ in energy by less than ca. 5 kJ mol -1 and represent ≈95% of the total conformational population at room temperature. FT-IR spectra were obtained for sarcosine-Me isolated in argon matrices (T=9 K) revealing the presence in the matrices of the three lowest energy conformers predicted by the calculations. The matrices were prepared by deposition of the vapour of the compound using two different nozzle temperatures, 25 and 60 °C. The relative populations of the three conformers trapped in the matrices were found to be consistent with occurrence of conformational cooling during matrix deposition and with a stabilization of the most polar GSC and AAC conformers in the matrices compared to the gas phase. Indeed, like it was previously observed for the methyl ester of dimethylglycine [Phys. Chem. Chem. Phys. 5 (2003) 52] the different

  7. Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

    International Nuclear Information System (INIS)

    Hay, P.J.; Wadt, W.R.

    1985-01-01

    Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K--Au), fourth-row (Rb--Ag), and fifth-row (Cs--Au) atoms. The outermost core orbitals: corresponding to the ns 2 np 6 configuration for the three rows here: are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass--velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows

  8. Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

    Science.gov (United States)

    Pinjari, Rahul V; Delcey, Mickaël G; Guo, Meiyuan; Odelius, Michael; Lundberg, Marcus

    2014-09-28

    The metal L-edge (2p → 3d) X-ray absorption spectra are affected by a number of different interactions: electron-electron repulsion, spin-orbit coupling, and charge transfer between metal and ligands, which makes the simulation of spectra challenging. The core restricted active space (RAS) method is an accurate and flexible approach that can be used to calculate X-ray spectra of a wide range of medium-sized systems without any symmetry constraints. Here, the applicability of the method is tested in detail by simulating three ferric (3d(5)) model systems with well-known electronic structure, viz., atomic Fe(3+), high-spin [FeCl6](3-) with ligand donor bonding, and low-spin [Fe(CN)6](3-) that also has metal backbonding. For these systems, the performance of the core RAS method, which does not require any system-dependent parameters, is comparable to that of the commonly used semi-empirical charge-transfer multiplet model. It handles orbitally degenerate ground states, accurately describes metal-ligand interactions, and includes both single and multiple excitations. The results are sensitive to the choice of orbitals in the active space and this sensitivity can be used to assign spectral features. A method has also been developed to analyze the calculated X-ray spectra using a chemically intuitive molecular orbital picture.

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

    Science.gov (United States)

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

    2016-07-12

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

  10. Precise orbit determination for quad-constellation satellites at Wuhan University: strategy, result validation, and comparison

    Science.gov (United States)

    Guo, Jing; Xu, Xiaolong; Zhao, Qile; Liu, Jingnan

    2016-02-01

    This contribution summarizes the strategy used by Wuhan University (WHU) to determine precise orbit and clock products for Multi-GNSS Experiment (MGEX) of the International GNSS Service (IGS). In particular, the satellite attitude, phase center corrections, solar radiation pressure model developed and used for BDS satellites are addressed. In addition, this contribution analyzes the orbit and clock quality of the quad-constellation products from MGEX Analysis Centers (ACs) for a common time period of 1 year (2014). With IGS final GPS and GLONASS products as the reference, Multi-GNSS products of WHU (indicated by WUM) show the best agreement among these products from all MGEX ACs in both accuracy and stability. 3D Day Boundary Discontinuities (DBDs) range from 8 to 27 cm for Galileo-IOV satellites among all ACs' products, whereas WUM ones are the largest (about 26.2 cm). Among three types of BDS satellites, MEOs show the smallest DBDs from 10 to 27 cm, whereas the DBDs for all ACs products are at decimeter to meter level for GEOs and one to three decimeter for IGSOs, respectively. As to the satellite laser ranging (SLR) validation for Galileo-IOV satellites, the accuracy evaluated by SLR residuals is at the one decimeter level with the well-known systematic bias of about -5 cm for all ACs. For BDS satellites, the accuracy could reach decimeter level, one decimeter level, and centimeter level for GEOs, IGSOs, and MEOs, respectively. However, there is a noticeable bias in GEO SLR residuals. In addition, systematic errors dependent on orbit angle related to mismodeled solar radiation pressure (SRP) are present for BDS GEOs and IGSOs. The results of Multi-GNSS combined kinematic PPP demonstrate that the best accuracy of position and fastest convergence speed have been achieved using WUM products, particularly in the Up direction. Furthermore, the accuracy of static BDS only PPP degrades when the BDS IGSO and MEO satellites switches to orbit-normal orientation

  11. Precise orbit determination for BDS3 experimental satellites using iGMAS and MGEX tracking networks

    Science.gov (United States)

    Li, Xingxing; Yuan, Yongqiang; Zhu, Yiting; Huang, Jiande; Wu, Jiaqi; Xiong, Yun; Zhang, Xiaohong; Li, Xin

    2018-04-01

    In this contribution, we focus on the precise orbit determination (POD) for BDS3 experimental satellites with the international GNSS Monitoring and Assessment System (iGMAS) and Multi-GNSS Experiment (MGEX) tracking networks. The datasets of DOY (day of year) 001-230 in 2017 are analyzed with different processing strategies. By comparing receiver clock biases and receiver B1I-B3I DCBs, it is confirmed that there is no obvious systematic bias between experimental BDS3 and BDS2 in the common B1I and B3I signals, which indicates that experimental BDS3 and BDS2 can be treated as one system when performing combined POD. With iGMAS-only BDS3 stations, the 24-h overlap RMS of BDS3 + BDS2 + GPS combined POD is 24.3, 16.1 and 8.4 cm in along-track, cross-track and radial components, which is better than BDS3-only POD by 80-90% and better than BDS3+BDS2 combined POD by about 10%. With more stations (totally 20 stations from both iGMAS and MGEX) and the proper ambiguity resolution strategy (GEO ambiguities are float and BDS3 ambiguities are fixed), the performance of BDS3 POD can be further improved to 14.6, 7.9 and 3.7 cm, respectively, in along-track, cross-track and radial components, which is comparable to the performance of BDS2 POD. The 230-day SLR validations of C32, C33 and C34 show that the mean differences of - 3.48 , 7.81 and 8.19 cm can be achieved, while the STD is 13.35, 13.46 and 13.11 cm, respectively. Furthermore, the 230-day overlap comparisons reveal that C31 most likely still uses an orbit-normal mode and exhibits similar orbit modeling problems in orbit-normal periods as found in most of the BDS2 satellites.

  12. A molecular-gap device for specific determination of mercury ions

    Science.gov (United States)

    Guo, Zheng; Liu, Zhong-Gang; Yao, Xian-Zhi; Zhang, Kai-Sheng; Chen, Xing; Liu, Jin-Huai; Huang, Xing-Jiu

    2013-11-01

    Specific determination/monitoring of trace mercury ions (Hg2+) in environmental water is of significant importance for drinking safety. Complementarily to conventional inductively coupled plasma mass spectrometry and atomic emission/absorption spectroscopy, several methods, i.e., electrochemical, fluorescent, colorimetric, and surface enhanced Raman scattering approaches, have been developed recently. Despite great success, many inevitably encounter the interferences from other metal ions besides the complicated procedures and sophisticated equipments. Here we present a molecular-gap device for specific determination of trace Hg2+ in both standardized solutions and environmental samples based on conductivity-modulated glutathione dimer. Through a self-assembling technique, a thin film of glutathione monolayer capped Au nanoparticles is introduced into 2.5 μm-gap-electrodes, forming numerous double molecular layer gaps. Notably, the fabricated molecular-gap device shows a specific response toward Hg2+ with a low detection limit actually measured down to 1 nM. Theoretical calculations demonstrate that the specific sensing mechanism greatly depends on the electron transport ability of glutathione dimer bridged by heavy metal ions, which is determined by its frontier molecular orbital, not the binding energy.

  13. Formation of giant molecular clouds in global spiral structures: the role of orbital dynamics and cloud-cloud collisions

    International Nuclear Information System (INIS)

    Roberts, W.W. Jr.; Stewart, G.R.

    1987-01-01

    The different roles played by orbital dynamics and dissipative cloud-cloud collisions in the formation of giant molecular clouds (GMCs) in a global spiral structure are investigated. The interstellar medium (ISM) is simulated by a system of particles, representing clouds, which orbit in a spiral-perturbed, galactic gravitational field. The overall magnitude and width of the global cloud density distribution in spiral arms is very similar in the collisional and collisionless simulations. The results suggest that the assumed number density and size distribution of clouds and the details of individual cloud-cloud collisions have relatively little effect on these features. Dissipative cloud-cloud collisions play an important steadying role for the cloud system's global spiral structure. Dissipative cloud-cloud collisions also damp the relative velocity dispersion of clouds in massive associations and thereby aid in the effective assembling of GMC-like complexes

  14. Orbital momentum distributions and binding energies for the complete valence shell of molecular iodine

    International Nuclear Information System (INIS)

    Grisogono, A.M.; Pascual, R.; Weigold, E.

    1988-03-01

    The complete valence shell binding energy spectrum (8-43eV) of I 2 has been measured by using electron momentum spectroscopy at 1000eV. The complete inner valence region, corresponding to ionization from the 10 σ u and 10 σ g orbitals, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects in the ion. Many-body calculations using the Green's function method have been carried out and are compared with the data. Momentum distributions, measured in both the outer and inner valence regions, are compared with those given by SCF orbital wave functions calculated with a number of different basis sets. Computed orbital position and momentum density maps for oriented I 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  15. Image-charge-induced localization of molecular orbitals at metal-molecule interfaces

    DEFF Research Database (Denmark)

    Strange, M.; Thygesen, K. S.

    2012-01-01

    Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semiempirical model describing a pi-conjugat......Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave functions for a semiempirical model describing a pi...

  16. Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk

    2006-01-01

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

  17. Ultra-High Resolution Orbit Determination of (486958) 2014 MU69: Predicting an Occultation with 1% of an Orbit

    Science.gov (United States)

    Porter, Simon Bernard; Buie, Marc W.; Spencer, John R.; Folkner, William; Parker, Alex; Zangari, Amanda Marie; Verbiscer, Anne J.; Benecchi, Susan; Stern, S. Alan; Terrell, Dirk; Soto, Alejandro; Tamblyn, Peter; Wasserman, Lawrence H.; Young, Eliot F.; New Horizons MU69 Occultation Team

    2017-10-01

    In November 2015, the NASA New Horizons spacecraft burned its thrusters to intercept the cold classical Kuiper Belt Object (486958) 2014 MU69. Then, on July 17, 2017, five small telescopes in Chubut Province, Argentina recorded a solid body occultation of MU69. Both these events required an orbital solution of unprecedented accuracy, as will the January 1, 2019 flyby of MU69 by New Horizons. This was especially difficult because there were no precoveries of MU69 prior to July 2014, it is in an extremely crowded field near the galactic core, and it is faint enough to only be reliably detected by Hubble Space Telescope’s Wide Field Camera 3 (WFC3). To accomplish this, we performed an extremely detailed analysis of 237 WFC3 images, down to the subpixel distortion level, in order to produce individual probability distribution functions (PDFs) for the position of MU69 in each WFC3 image. We registered each WFC3 image against a pre-release version of the Gaia DR2 catalog, which produced even smaller residuals than the now-released DR1. We then combined these WFC3+Gaia PDFs with a high-precision few-body numerical integrator and a Monte Carlo Markov Chain (MCMC) sampler to produce a state vector PDF for MU69 at defined epoch. Propagating those state vectors from the epoch produces an instantaneous positional cloud for MU69 at any given time. This positional cloud was then directly translated into a shadow path uncertainty cloud in order to plan the MU69 occultation campaign. We will describe this process of fully propagating errors from WFC3 images to telescope sites on the ground, and also describe refinements for future guiding of New Horizons to its encounter with MU69. We thank NASA, Hubble, Gaia, CONAE, the city of Comodoro Rivadavia, and the government of Argentina for their assistance and support of the MU69 occultation campaign.

  18. Conformational study of sarcosine as probed by matrix-isolation FT-IR spectroscopy and molecular orbital calculations

    OpenAIRE

    Gómez-Zavaglia, Andrea; Fausto, R.

    2003-01-01

    Sarcosine (N-methylglycine) has been studied by matrix-isolation FT-IR spectroscopy and molecular orbital calculations undertaken at the DFT/B3LYP and MP2 levels of theory with the 6-311++G(d, p) and 6-31++G(d, p) basis set, respectively. Eleven different conformers were located in the potential energy surface (PES) of sarcosine, with the ASC conformer being the ground conformational state. This form is analogous to the glycine most stable conformer and is characterized by a NH...O= intramole...

  19. Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals

    Directory of Open Access Journals (Sweden)

    G.M. Bhuiyan

    2012-10-01

    Full Text Available Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.

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

    International Nuclear Information System (INIS)

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

    1988-01-01

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

  1. Determination of molecular species of lecithin from erythrocytes and plasma

    NARCIS (Netherlands)

    Golde, L.M.G. van; Tomasi, V.; Deenen, L.L.M. van

    The molecular species of lecithin from erythrocyte and plasma of man and rabbit were determined after conversion of the lecithins into diglycerides by means of hydrolysis with phospholipase C. The resultant diglycerides were separated by thin-layer chromatography on silica impregnated with silver

  2. Hydrogen molecular ions for improved determination of fundamental constants

    NARCIS (Netherlands)

    Karr, J.-P.; Hilico, L.; Koelemeij, J.C.J.; Korobov, V.I.

    2016-01-01

    The possible use of high-resolution rovibrational spectroscopy of the hydrogen molecular ions H-2(+) and HD+ for an independent determination of several fundamental constants is analyzed. While these molecules had been proposed for the metrology of nuclear-to-electron mass ratios, we show that they

  3. NMR determinations of molecular geometries in liquid crystal media

    International Nuclear Information System (INIS)

    Long, R.C.; Goldstein, J.H.

    1983-01-01

    The application of NMR spectroscopy in oriented media to the determination of molecular geometries is illustrated by results for three distinctly different molecules: naphthalene, ethylene oxide and spiropentane. The need for systematic application of vibrational corrections is emphasized and some of the effects associated with the different choices of solvent media are considered

  4. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2014-07-28

    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  5. NEXT GENERATION OF TELESCOPES OR DYNAMICS REQUIRED TO DETERMINE IF EXO-MOONS HAVE PROGRADE OR RETROGRADE ORBITS

    International Nuclear Information System (INIS)

    Lewis, Karen M.; Fujii, Yuka

    2014-01-01

    We survey the methods proposed in the literature for detecting moons of extrasolar planets in terms of their ability to distinguish between prograde and retrograde moon orbits, an important tracer of the moon formation channel. We find that most moon detection methods, in particular, sensitive methods for detecting moons of transiting planets, cannot observationally distinguishing prograde and retrograde moon orbits. The prograde and retrograde cases can only be distinguished where the dynamical evolution of the orbit due to, e.g., three body effects is detectable, where one of the two cases is dynamically unstable, or where new observational facilities, which can implement a technique capable of differentiating the two cases, come online. In particular, directly imaged planets are promising targets because repeated spectral and photometric measurements, which are required to determine moon orbit direction, could also be conducted with the primary interest of characterizing the planet itself

  6. Influence of radiant energy exchange on the determination of convective heat transfer rates to Orbiter leeside surfaces during entry

    Science.gov (United States)

    Throckmorton, D. A.

    1982-01-01

    Temperatures measured at the aerodynamic surface of the Orbiter's thermal protection system (TPS), and calorimeter measurements, are used to determine heating rates to the TPS surface during atmospheric entry. On the Orbiter leeside, where convective heating rates are low, it is possible that a significant portion of the total energy input may result from solar radiation, and for the wing, cross radiation from the hot (relatively) Orbiter fuselage. In order to account for the potential impact of these sources, values of solar- and cross-radiation heat transfer are computed, based upon vehicle trajectory and attitude information and measured surface temperatures. Leeside heat-transfer data from the STS-2 mission are presented, and the significance of solar radiation and fuselage-to-wing cross-radiation contributions to total energy input to Orbiter leeside surfaces is assessed.

  7. A Modified ELISA Accurately Measures Secretion of High Molecular Weight Hyaluronan (HA) by Graves' Disease Orbital Cells

    Science.gov (United States)

    Krieger, Christine C.

    2014-01-01

    Excess production of hyaluronan (hyaluronic acid [HA]) in the retro-orbital space is a major component of Graves' ophthalmopathy, and regulation of HA production by orbital cells is a major research area. In most previous studies, HA was measured by ELISAs that used HA-binding proteins for detection and rooster comb HA as standards. We show that the binding efficiency of HA-binding protein in the ELISA is a function of HA polymer size. Using gel electrophoresis, we show that HA secreted from orbital cells is primarily comprised of polymers more than 500 000. We modified a commercially available ELISA by using 1 million molecular weight HA as standard to accurately measure HA of this size. We demonstrated that IL-1β-stimulated HA secretion is at least 2-fold greater than previously reported, and activation of the TSH receptor by an activating antibody M22 from a patient with Graves' disease led to more than 3-fold increase in HA production in both fibroblasts/preadipocytes and adipocytes. These effects were not consistently detected with the commercial ELISA using rooster comb HA as standard and suggest that fibroblasts/preadipocytes may play a more prominent role in HA remodeling in Graves' ophthalmopathy than previously appreciated. PMID:24302624

  8. Orbital momentum distribution and binding energies for the complete valence shell of molecular bromine

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; Weigold, E.

    1987-08-01

    The binding energy spectrum of Br 2 has been recorded in both the outer and inner valence regions using electron momentum spectroscopy. The measurements are compared with the results of several Green's function calculations using different approximations and based on both polarized and unpolarized wave functions. The inner valence region, observed for the first time, is found to exhibit complex structure that is shown to be due to many-body effects, thus indicating a breakdown of the simple MO picture for ionization in this region. Momentum distributions for the three outer valence orbitals are also measured and compared with spherically averaged calculations using the target Hartree-Fock and plane wave impulse approximations. The effect of polarization functions in the basis set is investigated. Orbital density maps in both momentum and position space have been calculated and compared with the experimental measurements

  9. High Fidelity Non-Gravitational Force Models for Precise and Accurate Orbit Determination of TerraSAR-X

    Science.gov (United States)

    Hackel, Stefan; Montenbruck, Oliver; Steigenberger, -Peter; Eineder, Michael; Gisinger, Christoph

    Remote sensing satellites support a broad range of scientific and commercial applications. The two radar imaging satellites TerraSAR-X and TanDEM-X provide spaceborne Synthetic Aperture Radar (SAR) and interferometric SAR data with a very high accuracy. The increasing demand for precise radar products relies on sophisticated validation methods, which require precise and accurate orbit products. Basically, the precise reconstruction of the satellite’s trajectory is based on the Global Positioning System (GPS) measurements from a geodetic-grade dual-frequency receiver onboard the spacecraft. The Reduced Dynamic Orbit Determination (RDOD) approach utilizes models for the gravitational and non-gravitational forces. Following a proper analysis of the orbit quality, systematics in the orbit products have been identified, which reflect deficits in the non-gravitational force models. A detailed satellite macro model is introduced to describe the geometry and the optical surface properties of the satellite. Two major non-gravitational forces are the direct and the indirect Solar Radiation Pressure (SRP). Due to the dusk-dawn orbit configuration of TerraSAR-X, the satellite is almost constantly illuminated by the Sun. Therefore, the direct SRP has an effect on the lateral stability of the determined orbit. The indirect effect of the solar radiation principally contributes to the Earth Radiation Pressure (ERP). The resulting force depends on the sunlight, which is reflected by the illuminated Earth surface in the visible, and the emission of the Earth body in the infrared spectra. Both components of ERP require Earth models to describe the optical properties of the Earth surface. Therefore, the influence of different Earth models on the orbit quality is assessed within the presentation. The presentation highlights the influence of non-gravitational force and satellite macro models on the orbit quality of TerraSAR-X.

  10. a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

    Science.gov (United States)

    Buhl, Margaret Linn

    The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

  11. 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.

  12. Multi-Satellite Orbit Determination Using Interferometric Observables with RF Localization Applications

    Science.gov (United States)

    Geeraert, Jeroen L.

    Very long baseline interferometry (VLBI) specifically same-beam interferometry (SBI), and dual-satellite geolocation are two fields of research not previously connected. This is due to the different application of each field, SBI is used for relative interplanetary navigation of two satellites while dual-satellite geolocation is used to locate the source of a radio frequency (RF) signal. In this dissertation however, we leverage both fields to create a novel method for multi-satellite orbit determination (OD) using time difference of arrival (TDOA) and frequency difference of arrival (FDOA) measurements. The measurements are double differenced between the satellites and the stations, in so doing, many of the common errors are canceled which can significantly improve measurement precision. Provided with this novel OD technique, the observability is first analyzed to determine the benefits and limitations of this method. In all but a few scenarios the measurements successfully reduce the covariance when examining the Cramer-Rao Lower Bound (CRLB). Reduced observability is encountered with geostationary satellites as their motion with respect to the stations is limited, especially when only one baseline is used. However, when using satellite pairs with greater relative motion with respect to the stations, even satellites that are close to, but not exactly in a geostationary orbit can be estimated accurately. We find that in a strong majority of cases the OD technique provides lower uncertainties and solutions far more accurate than using conventional OD observables such as range and range-rate while also not being affected by common errors and biases. We specifically examine GEO-GEO, GEO-MEO, and GEO-LEO dual-satellite estimation cases. The work is further extended by developing a relative navigation scenario where the chief satellite is assumed to have perfect knowledge, or some small amount of uncertainty considered but not estimated, while estimating the deputy

  13. Short-arc orbit determination using coherent X-band ranging data

    Science.gov (United States)

    Thurman, S. W.; Mcelrath, T. P.; Pollmeier, V. M.

    1992-01-01

    The use of X-band frequencies in ground-spacecraft and spacecraft-ground telecommunication links for current and future robotic interplanetary missions makes it possible to perform ranging measurements of greater accuracy than previously obtained. It is shown that ranging data of sufficient accuracy, when acquired from multiple stations, can sense the geocentric angular position of a distant spacecraft. The application of high-accuracy S/X-band and X-band ranging to orbit determination with relatively short data arcs is investigated in planetary approach and encounter scenarios. Actual trajectory solutions for the Ulysses spacecraft constructed from S/X-band ranging and Doppler data are presented; error covariance calculations are used to predict the performance of X-band ranging and Doppler data. The Ulysses trajectory solutions indicate that the aim point for the spacecraft's February 1992 Jupiter encounter was predicted to a geocentric accuracy of 0.20 to 0.23/microrad. Explicit modeling of range bias parameters for each station pass is shown to largely remove systematic ground system calibration errors and transmission media effects from the Ulysses range measurements, which would otherwise corrupt the angle finding capabilities of the data. The Ulysses solutions were found to be reasonably consistent with the theoretical results, which suggest that angular accuracies of 0.08 to 0.1/microrad are achievable with X-band ranging.

  14. Internal alignment and position resolution of the silicon tracker of DAMPE determined with orbit data

    Science.gov (United States)

    Tykhonov, A.; Ambrosi, G.; Asfandiyarov, R.; Azzarello, P.; Bernardini, P.; Bertucci, B.; Bolognini, A.; Cadoux, F.; D'Amone, A.; De Benedittis, A.; De Mitri, I.; Di Santo, M.; Dong, Y. F.; Duranti, M.; D'Urso, D.; Fan, R. R.; Fusco, P.; Gallo, V.; Gao, M.; Gargano, F.; Garrappa, S.; Gong, K.; Ionica, M.; La Marra, D.; Lei, S. J.; Li, X.; Loparco, F.; Marsella, G.; Mazziotta, M. N.; Peng, W. X.; Qiao, R.; Salinas, M. M.; Surdo, A.; Vagelli, V.; Vitillo, S.; Wang, H. Y.; Wang, J. Z.; Wang, Z. M.; Wu, D.; Wu, X.; Zhang, F.; Zhang, J. Y.; Zhao, H.; Zimmer, S.

    2018-06-01

    The DArk Matter Particle Explorer (DAMPE) is a space-borne particle detector designed to probe electrons and gamma-rays in the few GeV to 10 TeV energy range, as well as cosmic-ray proton and nuclei components between 10 GeV and 100 TeV. The silicon-tungsten tracker-converter is a crucial component of DAMPE. It allows the direction of incoming photons converting into electron-positron pairs to be estimated, and the trajectory and charge (Z) of cosmic-ray particles to be identified. It consists of 768 silicon micro-strip sensors assembled in 6 double layers with a total active area of 6.6 m2. Silicon planes are interleaved with three layers of tungsten plates, resulting in about one radiation length of material in the tracker. Internal alignment parameters of the tracker have been determined on orbit, with non-showering protons and helium nuclei. We describe the alignment procedure and present the position resolution and alignment stability measurements.

  15. Absolute orbit determination using line-of-sight vector measurements between formation flying spacecraft

    Science.gov (United States)

    Ou, Yangwei; Zhang, Hongbo; Li, Bin

    2018-04-01

    The purpose of this paper is to show that absolute orbit determination can be achieved based on spacecraft formation. The relative position vectors expressed in the inertial frame are used as measurements. In this scheme, the optical camera is applied to measure the relative line-of-sight (LOS) angles, i.e., the azimuth and elevation. The LIDAR (Light radio Detecting And Ranging) or radar is used to measure the range and we assume that high-accuracy inertial attitude is available. When more deputies are included in the formation, the formation configuration is optimized from the perspective of the Fisher information theory. Considering the limitation on the field of view (FOV) of cameras, the visibility of spacecraft and the installation of cameras are investigated. In simulations, an extended Kalman filter (EKF) is used to estimate the position and velocity. The results show that the navigation accuracy can be enhanced by using more deputies and the installation of cameras significantly affects the navigation performance.

  16. Investigation of the spectroscopy and relaxation dynamics of benzaldehyde using molecular orbital calculations and laser ionization time-of-flight mass spectroscopy

    Science.gov (United States)

    da Silva, Maria Cristina Rodrigues

    1998-11-01

    Molecular orbital methods and laser ionization mass spectrometry measurements are used to investigate the spectroscopy and relaxation dynamics of benzaldehyde following excitation to its S2(/pi/pi/sp/*) state. Energies, equilibrium geometries and vibrational frequencies of ground and low-lying excited states of benzaldehyde neutral and cation determined by ab initio calculations provide a theoretical description of the electronic spectroscopy of benzaldehyde and of the changes occurring on excitation and ionization. The S2(/pi/pi/sp/*)[/gets]S0 excitation spectrum of jet-cooled benzaldehyde acquired using two-color laser ionization mass spectrometry techniques is interpreted with the aid of these calculations. The spectrum is dominated by the origin band and by transitions involving some of the ring modes consistent with the results of the molecular orbital calculations that indicate that the major geometric changes on excitation to S2 are located in the aromatic ring. Ten fundamental vibrations of the S2(/pi/pi/sp/*) state are assigned. The dissociation dynamics of benzaldehyde into benzene and carbon monoxide following excitation to its S2(/pi/pi/sp/*) state are investigated under jet- cooled conditions by two-color laser ionization mass spectrometry using a pump-probe technique. This experimental arrangement allows monitoring the benzaldehyde reactant and the benzene product ion signals as a function of the time delay between the excitation and ionization steps. A kinetic model is proposed to explain the observed biexponential decay of the benzaldehyde signal and the single exponential growth of the benzene product signal in terms of a sequential decay of two excited states of benzaldehyde, one of which leads to formation of benzene molecules in its lowest triplet state. Reactant disappearance and product appearance rates are determined for a number of vibronic transitions of the S2 state. They are found to increase with excitation energy without any indication

  17. Ab initio Molecular Orbital Studies of the Vibrational Spectra of some ...

    African Journals Online (AJOL)

    NJD

    2004-06-15

    Jun 15, 2004 ... molecular complexes containing the family of Lewis acids carbon dioxide ..... cating a successively weaker interaction along the series. For. SO2. ..... Schleyer, H.F. Schaefer III, P.R. Scheiner, W.L. Jorgensen, W. Thiel and.

  18. Precise orbit determination and point positioning using GPS, Glonass, Galileo and BeiDou

    Directory of Open Access Journals (Sweden)

    Tegedor J.

    2014-04-01

    Full Text Available State of the art Precise Point Positioning (PPP is currently based on dual-frequency processing of GPS and Glonass navigation systems. The International GNSS Service (IGS is routinely providing the most accurate orbit and clock products for these constellations, allowing point positioning at centimeter-level accuracy. At the same time, the GNSS landscape is evolving rapidly, with the deployment of new constellations, such as Galileo and BeiDou. The BeiDou constellation currently consists of 14 operational satellites, and the 4 Galileo In-Orbit Validation (IOV satellites are transmitting initial Galileo signals. This paper focuses on the integration of Galileo and BeiDou in PPP, together with GPS and Glonass. Satellite orbits and clocks for all constellations are generated using a network adjustment with observation data collected by the IGS Multi-GNSS Experiment (MGEX, as well as from Fugro proprietary reference station network. The orbit processing strategy is described, and orbit accuracy for Galileo and BeiDou is assessed via orbit overlaps, for different arc lengths. Kinematic post-processed multi-GNSS positioning results are presented. The benefits of multiconstellation PPP are discussed in terms of enhanced availability and positioning accuracy.

  19. Determination of the orientation of the white dwarf's magnetic axis from X-ray orbital light curves

    International Nuclear Information System (INIS)

    Andronov, I.L.

    1986-01-01

    The directional pattern of soft X-ray radiation produced in a ''polar cap'' on the white dwarf's surface is calculated taking into account the absorption in the axially symmetrical accretion column, homogeneous along its height. An algorithm for the determination of orientation of the magnetic axis of a compact star from orbital curves of soft X-ray flux, is suggested. The values of the orbital inclination i (51 deg <=i<64 deg) and the angle between the rotational and magnetic axes σ (30 deg <=σ<=34 deg) were calculated for the polar AM Herculis for different values of model parameters

  20. Proposed alteration of images of molecular orbitals obtained using a scanning tunneling microscope as a probe of electron correlation.

    Science.gov (United States)

    Toroz, Dimitrios; Rontani, Massimo; Corni, Stefano

    2013-01-04

    Scanning tunneling spectroscopy (STS) allows us to image single molecules decoupled from the supporting substrate. The obtained images are routinely interpreted as the square moduli of molecular orbitals, dressed by the mean-field electron-electron interaction. Here we demonstrate that the effect of electron correlation beyond the mean field qualitatively alters the uncorrelated STS images. Our evidence is based on the ab initio many-body calculation of STS images of planar molecules with metal centers. We find that many-body correlations alter significantly the image spectral weight close to the metal center of the molecules. This change is large enough to be accessed experimentally, surviving to molecule-substrate interactions.

  1. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    Science.gov (United States)

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  2. Investigating On-Orbit Attitude Determination Anomalies for the Solar Dynamics Observatory Mission

    Science.gov (United States)

    Vess, Melissa F.; Starin, Scott R.; Chia-Kuo, Alice Liu

    2011-01-01

    The Solar Dynamics Observatory (SDO) was launched on February 11, 2010 from Kennedy Space Center on an Atlas V launch vehicle into a geosynchronous transfer orbit. SDO carries a suite of three scientific instruments, whose observations are intended to promote a more complete understanding of the Sun and its effects on the Earth's environment. After a successful launch, separation, and initial Sun acquisition, the launch and flight operations teams dove into a commissioning campaign that included, among other things, checkout and calibration of the fine attitude sensors and checkout of the Kalman filter (KF) and the spacecraft s inertial pointing and science control modes. In addition, initial calibration of the science instruments was also accomplished. During that process of KF and controller checkout, several interesting observations were noticed and investigated. The SDO fine attitude sensors consist of one Adcole Digital Sun Sensor (DSS), two Galileo Avionica (GA) quaternion-output Star Trackers (STs), and three Kearfott Two-Axis Rate Assemblies (hereafter called inertial reference units, or IRUs). Initial checkout of the fine attitude sensors indicated that all sensors appeared to be functioning properly. Initial calibration maneuvers were planned and executed to update scale factors, drift rate biases, and alignments of the IRUs. After updating the IRU parameters, the KF was initialized and quickly reached convergence. Over the next few hours, it became apparent that there was an oscillation in the sensor residuals and the KF estimation of the IRU bias. A concentrated investigation ensued to determine the cause of the oscillations, their effect on mission requirements, and how to mitigate them. The ensuing analysis determined that the oscillations seen were, in fact, due to an oscillation in the IRU biases. The low frequencies of the oscillations passed through the KF, were well within the controller bandwidth, and therefore the spacecraft was actually

  3. Application of numerical methods to the determination of molecular wave functions

    International Nuclear Information System (INIS)

    Douady, Jerome

    1969-01-01

    A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [fr

  4. Significance of molecular diagnostics in human papilloma virus (HPV determination

    Directory of Open Access Journals (Sweden)

    Kovačević G.

    2014-01-01

    Full Text Available HPV infection is considered to be the most important etiologic factor in cervical cancer development. In this retrospective study, which included the period from 2000 to 2012, the results of two molecular techniques used in the detection of HPV infection among women of the South Bačka District were analyzed. By using the technique of in situ hybridization and the rPCR method, the proportion of high-risk HPV among women with normal cytology was determined to be 19.8% and 32.7%, respectively, and among women with abnormal cytology 43.1% and 61%, respectively. Among the analyzed women, HPV type 16 was the most prevalent, followed by HPV types 31, 51 and 18. Application of molecular HPV diagnosis is valuable because it increases the sensitivity of the screening test, so that the application of both tests to detect cervical cancer is a true prevention of malignancy.

  5. Molecular and Genetic Determinants of Glioma Cell Invasion

    Directory of Open Access Journals (Sweden)

    Kenta Masui

    2017-12-01

    Full Text Available A diffusely invasive nature is a major obstacle in treating a malignant brain tumor, “diffuse glioma”, which prevents neurooncologists from surgically removing the tumor cells even in combination with chemotherapy and radiation. Recently updated classification of diffuse gliomas based on distinct genetic and epigenetic features has culminated in a multilayered diagnostic approach to combine histologic phenotypes and molecular genotypes in an integrated diagnosis. However, it is still a work in progress to decipher how the genetic aberrations contribute to the aggressive nature of gliomas including their highly invasive capacity. Here we depict a set of recent discoveries involving molecular genetic determinants of the infiltrating nature of glioma cells, especially focusing on genetic mutations in receptor tyrosine kinase pathways and metabolic reprogramming downstream of common cancer mutations. The specific biology of glioma cell invasion provides an opportunity to explore the genotype-phenotype correlation in cancer and develop novel glioma-specific therapeutic strategies for this devastating disease.

  6. Spin and orbital magnetisation densities determined by Compton scattering of photons

    International Nuclear Information System (INIS)

    Collins, S.P.; Laundy, D.; Cooper, M.J.; Lovesey, S.W.; Uppsala Univ.

    1990-03-01

    Compton scattering of a circularly polarized photon beam is shown to provide direct information on orbital and spin magnetisation densities. Experiments are reported which demonstrate the feasibility of the method by correctly predicting the ratio of spin and orbital magnetisation components in iron and cobalt. A partially polarised beam of 45 keV photons from the Daresbury Synchrotron Radiation Source produces charge-magnetic interference scattering which is measured by a field-difference method. Theory shows that the interference cross section contains the Compton profile of polarised electrons modulated by a structure factor which is a weighted sum of spin and orbital magnetisations. In particular, the scattering geometry for which the structure factor vanishes yields a unique value for the ratio of the magnetisation densities. Compton scattering, being an incoherent process, provides data on total unit cell magnetisations which can be directly compared with bulk data. In this respect, Compton scattering complements magnetic neutron and photon Bragg diffraction. (author)

  7. A stochastic phase-field model determined from molecular dynamics

    KAUST Repository

    von Schwerin, Erik; Szepessy, Anders

    2010-01-01

    The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

  8. A stochastic phase-field model determined from molecular dynamics

    KAUST Repository

    von Schwerin, Erik

    2010-03-17

    The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase transformations on a continuum level; it couples the energy equation to a phenomenological Allen-Cahn/Ginzburg-Landau equation modelling the dynamics of an order parameter determining the solid and liquid phases, including also stochastic fluctuations to obtain the qualitatively correct result of dendritic side branching. This work presents a method to determine stochastic phase-field models from atomistic formulations by coarse-graining molecular dynamics. It has three steps: (1) a precise quantitative atomistic definition of the phase-field variable, based on the local potential energy; (2) derivation of its coarse-grained dynamics model, from microscopic Smoluchowski molecular dynamics (that is Brownian or over damped Langevin dynamics); and (3) numerical computation of the coarse-grained model functions. The coarse-grained model approximates Gibbs ensemble averages of the atomistic phase-field, by choosing coarse-grained drift and diffusion functions that minimize the approximation error of observables in this ensemble average. © EDP Sciences, SMAI, 2010.

  9. Using photoelectron diffraction to determine complex molecular adsorption structures

    International Nuclear Information System (INIS)

    Woodruff, D P

    2010-01-01

    Backscattering photoelectron diffraction, particularly in the energy-scan mode, is now an established technique for determining in a quantitative fashion the local structure of adsorbates on surfaces, and has been used successfully for ∼100 adsorbate phases. The elemental and chemical-state specificity afforded by the characteristic core level photoelectron binding energies means that it has particular advantages for molecular adsorbates, as the local geometry of inequivalent atoms in the molecule can be determined in a largely independent fashion. On the other hand, polyatomic molecules present a general problem for all methods of surface structure determination in that a mismatch of intramolecular distances with interatomic distances on the substrate surface means that the atoms in the adsorbed molecule are generally in low-symmetry sites. The quantities measured experimentally then represent an incoherent sum of the properties of each structural domain that is inequivalent with respect to the substrate point group symmetry. This typically leads to greater ambiguity or precision in the structural solutions. The basic principles of the method are described and illustrated with a simple example involving molecule/substrate bonding through only one constituent atom (TiO 2 -(110)/H 2 O). This example demonstrates the importance of obtaining quantitative local structural information. Further examples illustrate both the successes and the problems of this approach when applied to somewhat more complex molecular adsorbates.

  10. The possibility to determine a constant of spin-orbit interaction by scanning tunneling microscopy method

    International Nuclear Information System (INIS)

    Khotkevich, N.V.; Kolesnichenko, Yu.A.; Vovk, N.P.

    2016-01-01

    The electron tunneling from the quasi-two-dimensional (surface) states with the spin-orbit interaction into bulk-mode states is studied in the framework of a model of an infinitely thin inhomogeneous tunnel magnetic barrier. The influence of the scattering of quasi-two-dimensional electrons by a single magnetic defect on the tunnel current is analyzed. Analytic formulas for the conductance of a tunnel point-contact as a function of its distance from the defect are obtained. It is shown that the analysis of the local magnetization density around the defect by means of spin-polarized scanning tunneling microscopy allows finding the constant of spin orbit interaction.

  11. Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase; Determinacao da estrutura molecular do ciclooctano por metodos Ab Initio e difracao de eletrons na fase gasosa

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, Wagner B. de [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica

    2000-10-01

    The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

  12. Molecular mechanisms of mutagenesis determined by the recombinant DNA technology

    International Nuclear Information System (INIS)

    Lee, W.R.

    1985-01-01

    A study of the alteration of the DNA in the mutant gene can determine mechanisms of mutation by distinguishing between mutations induced by transition, transversion, frameshifts of a single base and deletions involving many base pairs. The association of a specific pattern of response with a mutagen will permit detecting mutants induced by the mutagen with a reduced background by removing mutations induced by other mechanisms from the pool of potential mutants. From analyses of studies that have been conducted, it is quite apparent that there are substantial differences among mutagens in their modes of action. Of 31 x-ray induced mutants, 20 were large deletions while only 3 showed normal Southern blots. Only one mutant produced a sub-unit polypeptide of normal molecular weight and charge in the in vivo test whereas in vitro synthesis produced a second one. In contrast, nine of thirteen EMS induced mutants produced cross-reacting proteins with sub-unit polypeptide molecular weights equivalent to wild type. Two of three ENU induced mutants recently analyzed in our laboratory produced protein with sub-unit polypeptide molecular weight and electrical charge similar to the wild type stock in which the mutants were induced. One ENU induced mutation is a large deletion. 21 refs., 1 fig

  13. 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.

  14. Structural Characterization of MAO and Related Aluminum Complexes. 1. Solid-State 27 Al NMR with Comparison to EFG Tensors from ab Initio Molecular Orbital Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bryant, Pamela L.; Harwell, Chris; Mrse, Anthony A.; Emery, Earl F.; Gan, Zhedong; Caldwell, Tod; Reyes, Arneil P.; Kuhns, Philip; Hoyt, David W.; Simeral, Larry S.; Hall, Randall W.; Butler, Leslie G.

    2001-11-07

    Aminato and propanolato aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three 27Al NMR techniques optimized for large 27Al Quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. The 27Al quadrupole coupling constants and asymmetry parameters of molecular species, both experimental and derived from ab initio molecular orbital calculations, are correlated with structure.

  15. Failure of single electron descriptions of molecular orbital collision processes. [Electron promotion mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Elston, S.B.

    1978-01-01

    Inner-shell excitation occurring in low and moderate (keV range) energy collisions between light atomic and ionic systems is frequently describable in terms of molecular promotion mechanisms, which were extensively explored both theoretically and experimentally. The bulk of such studies have concentrated on processes understandable through the use of single- and independent-electron models. Nonetheless, it is possible to find cases of inner-shell excitation in relatively simple collision systems which involve nearly simultaneous multiple-electron transitions and transitions induced by inherently two-electron interactions. Evidence for these many- and nonindependent-electron phenomena in inner-shell excitation processes and the importance of considering such effects in the interpretation of collisionally induced excitation spectra is discussed. 13 references.

  16. Precise orbit determination of the Sentinel-3A altimetry satellite using ambiguity-fixed GPS carrier phase observations

    Science.gov (United States)

    Montenbruck, Oliver; Hackel, Stefan; Jäggi, Adrian

    2017-11-01

    The Sentinel-3 mission takes routine measurements of sea surface heights and depends crucially on accurate and precise knowledge of the spacecraft. Orbit determination with a targeted uncertainty of less than 2 cm in radial direction is supported through an onboard Global Positioning System (GPS) receiver, a Doppler Orbitography and Radiopositioning Integrated by Satellite instrument, and a complementary laser retroreflector for satellite laser ranging. Within this study, the potential of ambiguity fixing for GPS-only precise orbit determination (POD) of the Sentinel-3 spacecraft is assessed. A refined strategy for carrier phase generation out of low-level measurements is employed to cope with half-cycle ambiguities in the tracking of the Sentinel-3 GPS receiver that have so far inhibited ambiguity-fixed POD solutions. Rather than explicitly fixing double-difference phase ambiguities with respect to a network of terrestrial reference stations, a single-receiver ambiguity resolution concept is employed that builds on dedicated GPS orbit, clock, and wide-lane bias products provided by the CNES/CLS (Centre National d'Études Spatiales/Collecte Localisation Satellites) analysis center of the International GNSS Service. Compared to float ambiguity solutions, a notably improved precision can be inferred from laser ranging residuals. These decrease from roughly 9 mm down to 5 mm standard deviation for high-grade stations on average over low and high elevations. Furthermore, the ambiguity-fixed orbits offer a substantially improved cross-track accuracy and help to identify lateral offsets in the GPS antenna or center-of-mass (CoM) location. With respect to altimetry, the improved orbit precision also benefits the global consistency of sea surface measurements. However, modeling of the absolute height continues to rely on proper dynamical models for the spacecraft motion as well as ground calibrations for the relative position of the altimeter reference point and the CoM.

  17. Molecular Determinants of Dissolved Organic Matter Reactivity in Lake Water

    Directory of Open Access Journals (Sweden)

    Alina Mostovaya

    2017-12-01

    Full Text Available Lakes in the boreal region have been recognized as the biogeochemical hotspots, yet many questions regarding the regulators of organic matter processing in these systems remain open. Molecular composition can be an important determinant of dissolved organic matter (DOM fate in freshwater systems, but many aspects of this relationship remain unclear due to the complexity of DOM and its interactions in the natural environment. Here, we combine ultrahigh resolution mass spectrometry (FT-ICR-MS with kinetic modeling of decay of >1,300 individual DOM molecular formulae identified by mass spectrometry, to evaluate the role of specific molecular characteristics in decomposition of lake water DOM. Our data is derived from a 4 months microbial decomposition experiment, carried out on water from three Swedish lakes, with the set-up including natural lake water, as well as the lake water pretreated with UV light. The relative decay rate of every molecular formula was estimated by fitting a single exponential model to the change in FT-ICR-MS signal intensities over decomposition time. We found a continuous range of exponential decay coefficients (kexp within different groups of compounds and show that for highly unsaturated and phenolic compounds the distribution of kexp was shifted toward the lowest values. Contrary to this general trend, plant-derived polyphenols and polycondensed aromatics were on average more reactive than compounds with an intermediate aromaticity. The decay rate of aromatic compounds increased with increasing nominal oxidation state of carbon, and molecular mass in some cases showed an inverse relationship with kexp in the UV-manipulated treatment. Further, we observe an increase in formulae-specific kexp as a result of the UV pretreatment. General trends in reactivity identified among major compound groups emphasize the importance of the intrinsic controllers of lake water DOM decay. However, we additionally indicate that each

  18. Determination of the SNPP VIIRS SDSM Screen Relative Transmittance From Both Yaw Maneuver and Regular On-Orbit Data

    Science.gov (United States)

    Lei, Ning; Chen, Xuexia; Xiong, Xiaoxiong

    2015-01-01

    The Visible Infrared Imaging Radiometer Suiteaboard the Suomi National Polar-orbiting Partnership (SNPP) satellite performs radiometric calibration of its reflective solar bands primarily through observing a sunlit onboard solar diffuser (SD). The SD bidirectional reflectance distribution function(BRDF) degradation factor is determined by an onboard SD stability monitor (SDSM), which observes the Sun through a pinhole screen and the sunlit SD. The transmittance of the SDSM pinhole screen over a range of solar angles was determined prelaunch and used initially to determine the BRDF degradation factor.The degradation-factor-versus-time curves were found to have a number of very large unphysical undulations likely due to the inaccuracy in the prelaunch determined SDSM screen transmittance.To refine the SDSM screen transmittance, satellite yaw maneuvers were carried out. With the SDSM screen relative transmittance determined from the yaw maneuver data, the computed BRDFdegradation factor curves still have large unphysical ripples, indicating that the projected solar horizontal angular step size in the yaw maneuver data is too large to resolve the transmittance at a fine angular scale. We develop a methodology to use both the yaw maneuver and a small portion of regular on-orbit data to determine the SDSM screen relative transmittance at a fine angular scale. We determine that the error standard deviation of the calculated relative transmittance ranges from 0.00030 (672 nm) to 0.00092 (926 nm). With the newly determined SDSM screen relative transmittance, the computed BRDF degradation factor behaves much more smoothly over time.

  19. Discovery and Orbital Determination of the Transient X-Ray Pulsar GRO J1750-27

    Science.gov (United States)

    Scott, D. M.; Finger, M. H.; Wilson, R. B.; Koh, D. T.; Prince, T. A.; Vaughan, B. A.; Chakrabarty, D.

    1997-01-01

    We report on the discovery and hard X-ray (20 - 70 keV) observations of the 4.45 s period transient X-ray pulsar GRO J1750-27 with the BATSE all-sky monitor on board CGRO. A relatively faint out- burst (less than 30 mcrab peak) lasting at least 60 days was observed during which the spin-up rate peaked at 38 pHz/s and was correlated with the pulsed intensity. An orbit with a period of 29.8 days was found. The large spin-up rate, spin period, and orbital period together suggest that accretion is occurring from a disk and that the outburst is a "giant" outburst typical of a Be/X-ray transient system. No optical counterpart has yet been reported.

  20. Optimal parameters determination of the orbital weld technique using microstructural and chemical properties of welded joint

    International Nuclear Information System (INIS)

    Miranda, A.; Echevarria, J.F.; Rondon, S.; Leiva, P.; Sendoya, F.A.; Amalfi, J.; Lopez, M.; Dominguez, H.

    1999-01-01

    The paper deals with the study of the main parameters of thermal cycle in Orbital Automatic Weld, as a particular process of the GTAW Weld technique. Also is concerned with the investigation of microstructural and mechanical properties of welded joints made with Orbital Technique in SA 210 Steel, a particular alloy widely use during the construction of Economizers of Power Plants. A number of PC software were used in this sense in order to anticipate the main mechanical and structural characteristics of Weld metal and the Heat Affected Zone (HAZ). The papers also might be of great value during selection of optimal Weld parameters to produce sound and high quality Welds during the construction / assembling of structural components in high requirements industrial sectors and also to make a reliable prediction of weld properties

  1. Study to determine the clinical significance of HEmolysis During Orbital AtheRectomy (CLEAR study).

    Science.gov (United States)

    Staniloae, Cezar S; Korabathina, Ravikiran; Lane, Thomas A; Dattilo, Raymond; Church, Kevin J; Mody, Kanika P; Mayeda, Guy S

    2011-02-01

    To evaluate the incidence of clinically evident hemolysis associated with orbital atherectomy used to treat severe peripheral artery disease. The observational CLEAR study enrolled 31 subjects (16 men; mean age 71 ± 10 years, range 44-92) with claudication (58.1%) or critical limb ischemia (38.7%) who underwent orbital atherectomy with the Diamondback 360 system at 4 US centers. The 42 lesions in 31 limbs were located in the superficial femoral (n = 19, 45.2%), popliteal (n = 8, 19.0%), and tibial arteries (n = 15, 35.8%). The majority of lesions (34, 81.0%) were de novo; moderate or severe calcification was identified in 90.5% of cases. Lesion and procedural parameters were analyzed at a core laboratory. Blood samples were collected during and post procedure and analyzed for markers of hemolysis. The primary endpoint was the occurrence of clinically significant hemolysis. The secondary endpoints included the occurrence of any clinical symptoms/signs potentially related to hemolysis. Statistical analysis was performed to identify predictors for hemolysis. Laboratory evidence of hemolysis was seen in 11 (35.5%) subjects. No one met the clinical event criteria, and so the primary endpoint of the study was not reached. The secondary endpoints were hypertensive crisis (1, 3.2%) and transient hemoglobinuria (3, 9.7%). Lower glomerular filtration rates, calcified plaque, long atherectomy runs, and solid crown selection were independent predictors of hemolysis. There was no clinically significant hemolysis after orbital atherectomy. The results of this study will enable users to predict conditions that predispose to high levels of red cell hemolysis following orbital atherectomy and to take appropriate measures to limit its occurrence.

  2. Quantitative Determination of Organic Semiconductor Microstructure from the Molecular to Device Scale

    KAUST Repository

    Rivnay, Jonathan; Mannsfeld, Stefan C. B.; Miller, Chad E.; Salleo, Alberto; Toney, Michael F.

    2012-01-01

    A study was conducted to demonstrate quantitative determination of organic semiconductor microstructure from the molecular to device scale. The quantitative determination of organic semiconductor microstructure from the molecular to device scale

  3. THE SYNERGY OF DIRECT IMAGING AND ASTROMETRY FOR ORBIT DETERMINATION OF EXO-EARTHS

    International Nuclear Information System (INIS)

    Shao, Michael; Catanzarite, Joseph; Pan Xiaopei

    2010-01-01

    The holy grail of exoplanet searches is an exo-Earth, an Earth mass planet in the habitable zone (HZ) around a nearby star. Mass is one of the most important characteristics of a planet and can only be measured by observing the motion of the star around the planet-star center of gravity. The planet's orbit can be measured either by imaging the planet at multiple epochs or by measuring the position of the star at multiple epochs by space-based astrometry. The measurement of an exoplanet's orbit by direct imaging is complicated by a number of factors. One is the inner working angle (IWA). A space coronagraph or interferometer imaging an exo-Earth can separate the light from the planet from the light from the star only when the star-planet separation is larger than the IWA. Second, the apparent brightness of a planet depends on the orbital phase. A single image of a planet cannot tell us whether the planet is in the HZ or distinguish whether it is an exo-Earth or a Neptune-mass planet. Third is the confusion that may arise from the presence of multiple planets. With two images of a multiple planet system, it is not possible to assign a dot to a planet based only on the photometry and color of the planet. Finally, the planet-star contrast must exceed a certain minimum value in order for the planet to be detected. The planet may be unobservable even when it is outside the IWA, such as when the bright side of the planet is facing away from us in a 'crescent' phase. In this paper we address the question: 'Can a prior astrometric mission that can identify which stars have Earth-like planets significantly improve the science yield of a mission to image exo-Earths?' In the case of the Occulting Ozone Observatory, a small external occulter mission that cannot measure spectra, we find that the occulter mission could confirm the orbits of ∼4 to ∼5 times as many exo-Earths if an astrometric mission preceded it to identify which stars had such planets. In the case of an

  4. Impact of GPS antenna phase center and code residual variation maps on orbit and baseline determination of GRACE

    Science.gov (United States)

    Mao, X.; Visser, P. N. A. M.; van den IJssel, J.

    2017-06-01

    Precision Orbit Determination (POD) is a prerequisite for the success of many Low Earth Orbiting (LEO) satellite missions. With high-quality, dual-frequency Global Positioning System (GPS) receivers, typically precisions of the order of a few cm are possible for single-satellite POD, and of a few mm for relative POD of formation flying spacecraft with baselines up to hundreds of km. To achieve the best precision, the use of Phase Center Variation (PCV) maps is indispensable. For LEO GPS receivers, often a-priori PCV maps are obtained by a pre-launch ground campaign, which is not able to represent the real space-borne environment of satellites. Therefore, in-flight calibration of the GPS antenna is more widely conducted. This paper shows that a further improvement is possible by including the so-called Code Residual Variation (CRV) maps in absolute/undifferenced and relative/Double-differenced (DD) POD schemes. Orbit solutions are produced for the GRACE satellite formation for a four months test period (August-November, 2014), demonstrating enhanced orbit precision after first using the in-flight PCV maps and a further improvement after including the CRV maps. The application of antenna maps leads to a better consistency with independent Satellite Laser Ranging (SLR) and K-band Ranging (KBR) low-low Satellite-to-Satellite Tracking (ll-SST) observations. The inclusion of the CRV maps results also in a much better consistency between reduced-dynamic and kinematic orbit solutions for especially the cross-track direction. The improvements are largest for GRACE-B, where a cross-talk between the GPS main antenna and the occultation antenna yields higher systematic observation residuals. For high-precision relative POD which necessitates DD carrier-phase ambiguity fixing, in principle frequency-dependent PCV maps would be required. To this aim, use is made of an Extended Kalman Filter (EKF) that is capable of optimizing relative spacecraft dynamics and iteratively fixing

  5. 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.

  6. Orbital momentum distribution and binding energies for the complete valence shell of molecular chlorine by electron momentum spectroscopy

    International Nuclear Information System (INIS)

    Frost, L.; Grisogono, A.M.; McCarthy, I.E.

    1986-10-01

    The complete valence shell binding energy spectrum (10-50 eV) of Cl 2 has been determined using electron momentum (binary (e,2e)) spectroscopy. The inner valence region, corresponding to 4σ u and 4σ g ionization, has been measured for the first time and shows extensive splitting of the ionization strength due to electron correlation effects. These measurements are compared with the results of many-body calculations using Green's function and CI methods employing unpolarised as well as polarised wave functions. Momentum distributions, measured in both the outer and inner valence regions, are compared with calculations using a range of unpolarised and polarised wave functions. Computed orbital density maps in momentum and position space for oriented Cl 2 molecules are discussed in comparison with the measured and calculated spherically averaged momentum distributions

  7. AN ANALYTIC METHOD TO DETERMINE HABITABLE ZONES FOR S-TYPE PLANETARY ORBITS IN BINARY STAR SYSTEMS

    International Nuclear Information System (INIS)

    Eggl, Siegfried; Pilat-Lohinger, Elke; Gyergyovits, Markus; Funk, Barbara; Georgakarakos, Nikolaos

    2012-01-01

    With more and more extrasolar planets discovered in and around binary star systems, questions concerning the determination of the classical habitable zone have arisen. Do the radiative and gravitational perturbations of the second star influence the extent of the habitable zone significantly, or is it sufficient to consider the host star only? In this article, we investigate the implications of stellar companions with different spectral types on the insolation a terrestrial planet receives orbiting a Sun-like primary. We present time-independent analytical estimates and compare them to insolation statistics gained via high precision numerical orbit calculations. Results suggest a strong dependence of permanent habitability on the binary's eccentricity, as well as a possible extension of habitable zones toward the secondary in close binary systems.

  8. X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

    International Nuclear Information System (INIS)

    Teterin, Yu. A.; Ivanov, K. E.

    1997-01-01

    Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

  9. Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

    Science.gov (United States)

    Petruzielo, F R; Toulouse, Julien; Umrigar, C J

    2011-02-14

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

  10. X-ray spectroscopy of electronic quasimolecules. I. Isolation and study of particular K molecular-orbital transitions

    International Nuclear Information System (INIS)

    Liarokapis, E.; Zouros, T.J.M.; Greenberg, J.S.

    1987-01-01

    Selected K molecular-orbital (MO) transitions in collisions of 100-, 160-, and 200-MeV /sup 93/Nb on /sup 93/Nb and 200-MeV /sup 93/Nb on /sup 120/Sn have been isolated in a MO x-ray--K x-ray coincidence measurement. This experiment exploits the cascade relationship between the MO x rays emitted in transitions from the (2pπ/sub x/, 2pσ) MO's into the 1sσ MO and the characteristic K x ray which follows from the filling of the ensuing vacancy in the projectile or target atoms after their separation. In both symmetric and asymmetric systems, most of the high-energy MO x rays (C2 radiation) were found to be in coincidence with characteristic K x rays while the low-energy MO x rays (C1 radiation) were not correlated to the K x rays. Noncascade processes due to multiple vacancies in the 1sσ and 2pσ MO's were also found to contribute a small amount to the true MO x-ray--K x-ray coincidences. Theoretical estimates of the relative contributions of the isolated transitions as well as contributions from multiple vacancies are discussed

  11. Fullerene/layered antiferromagnetic reconstructed spinterface: Subsurface layer dominates molecular orbitals' spin-split and large induced magnetic moment

    Science.gov (United States)

    Shao, Yangfan; Pang, Rui; Pan, Hui; Shi, Xingqiang

    2018-03-01

    The interfaces between organic molecules and magnetic metals have gained increasing interest for both fundamental reasons and applications. Among them, the C60/layered antiferromagnetic (AFM) interfaces have been studied only for C60 bonded to the outermost ferromagnetic layer [S. L. Kawahara et al., Nano Lett. 12, 4558 (2012) and D. Li et al., Phys. Rev. B 93, 085425 (2016)]. Here, via density functional theory calculations combined with evidence from the literature, we demonstrate that C60 adsorption can reconstruct the layered-AFM Cr(001) surface at elevated annealing temperatures so that C60 bonds to both the outermost and the subsurface Cr layers in opposite spin directions. Surface reconstruction drastically changes the adsorbed molecule spintronic properties: (1) the spin-split p-d hybridization involves multi-orbitals of C60 and top two layers of Cr with opposite spin-polarization, (2) the subsurface Cr atom dominates the C60 electronic properties, and (3) the reconstruction induces a large magnetic moment of 0.58 μB in C60 as a synergistic effect of the top two Cr layers. The induced magnetic moment in C60 can be explained by the magnetic direct-exchange mechanism, which can be generalized to other C60/magnetic metal systems. Understanding these complex hybridization behaviors is a crucial step for molecular spintronic applications.

  12. Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

    DEFF Research Database (Denmark)

    García Lastra, Juan Maria; Cook, P. L.; Himpsel, F. J.

    2010-01-01

    Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied...... molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift...

  13. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  14. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

    International Nuclear Information System (INIS)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-01-01

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF

  15. A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

    Science.gov (United States)

    Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

    2015-07-07

    In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

  16. Gas flow parameter determination by molecular beam method

    International Nuclear Information System (INIS)

    Zarvin, A.E.; Sharafutdinov, R.G.

    1977-01-01

    This paper describes a molecular-beam system intended for studying nonequilibrium processes in supersonic rarefied gas flows. The system represented is a small molecular beam source placed inside the low intensity wind tunnel of the Institute of Thermophysics, Siberian Branch of the USSR Academy of Sciences. The time-of-flight method is used for measuring molecular velocity distribution functions on molecular beam axis. (Auth.)

  17. Determination of molecular parameters by electron collisions and laser techniques

    International Nuclear Information System (INIS)

    Colon, C.

    1989-01-01

    In this work a general procedure to study diatomic molecules in intermediate coupling scheme has been developed. This study allows to obtain expressions to calculate molecular line strengths and rotational transition intensities. These results are used in a numerical program to synthetize vibrational and rotational band spectra of any diatomic molecule. With this technique the experimental spectra of the first negative system of N 2 + and the fist positive system of N 2 are reproduced theoretically and it is possible to deduce its electronic transition moments values by comparison. Also the method has been applied to compare the synthetized bands with the experimental spectra of the B O u + -- x 1 Σ g + system of Au 2 and the A 2 Σ--- x 2 π system of OH. From these comparison band intensities and electronic moments can be deduced. The branching ratio method to measure the relative spectral response in the 1100-1560 A o =wavelength range of a vacuum uv monochromator has been used. Relative intensity of rotational lines with origine in a common upper vibrational-rotational level of Warner and Lyman systems of H 2 , have been measured. Also in this work, the deexcitation of the B 3 π + (0 + u ), v'=14 level of I 2 after pulsed laser excitation has been studied. The quenching cross sections by collisions with I 2 , H 2 , CO 2 and CH 4 have been determin-ed. (Author)

  18. Tutorial: Determination of thermal boundary resistance by molecular dynamics simulations

    Science.gov (United States)

    Liang, Zhi; Hu, Ming

    2018-05-01

    Due to the high surface-to-volume ratio of nanostructured components in microelectronics and other advanced devices, the thermal resistance at material interfaces can strongly affect the overall thermal behavior in these devices. Therefore, the thermal boundary resistance, R, must be taken into account in the thermal analysis of nanoscale structures and devices. This article is a tutorial on the determination of R and the analysis of interfacial thermal transport via molecular dynamics (MD) simulations. In addition to reviewing the commonly used equilibrium and non-equilibrium MD models for the determination of R, we also discuss several MD simulation methods which can be used to understand interfacial thermal transport behavior. To illustrate how these MD models work for various interfaces, we will show several examples of MD simulation results on thermal transport across solid-solid, solid-liquid, and solid-gas interfaces. The advantages and drawbacks of a few other MD models such as approach-to-equilibrium MD and first-principles MD are also discussed.

  19. Determination of errors in derived magnetic field directions in geosynchronous orbit: results from a statistical approach

    Science.gov (United States)

    Chen, Yue; Cunningham, Gregory; Henderson, Michael

    2016-09-01

    This study aims to statistically estimate the errors in local magnetic field directions that are derived from electron directional distributions measured by Los Alamos National Laboratory geosynchronous (LANL GEO) satellites. First, by comparing derived and measured magnetic field directions along the GEO orbit to those calculated from three selected empirical global magnetic field models (including a static Olson and Pfitzer 1977 quiet magnetic field model, a simple dynamic Tsyganenko 1989 model, and a sophisticated dynamic Tsyganenko 2001 storm model), it is shown that the errors in both derived and modeled directions are at least comparable. Second, using a newly developed proxy method as well as comparing results from empirical models, we are able to provide for the first time circumstantial evidence showing that derived magnetic field directions should statistically match the real magnetic directions better, with averaged errors ˜ 5°. In addition, our results suggest that the errors in derived magnetic field directions do not depend much on magnetospheric activity, in contrast to the empirical field models. Finally, as applications of the above conclusions, we show examples of electron pitch angle distributions observed by LANL GEO and also take the derived magnetic field directions as the real ones so as to test the performance of empirical field models along the GEO orbits, with results suggesting dependence on solar cycles as well as satellite locations. This study demonstrates the validity and value of the method that infers local magnetic field directions from particle spin-resolved distributions.

  20. 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.

  1. Sunlight effects on the 3D polar current system determined from low Earth orbit measurements

    DEFF Research Database (Denmark)

    Laundal, Karl M.; Finlay, Chris; Olsen, Nils

    2016-01-01

    Interaction between the solar wind and the Earth’s magnetosphere is associated with large-scale currents in the ionosphere at polar latitudes that flow along magnetic field lines (Birkeland currents) and horizontally. These current systems are tightly linked, but their global behaviors are rarely...... analyzed together. In this paper, we present estimates of the average global Birkeland currents and horizontal ionospheric currents from the same set of magnetic field measurements. The magnetic field measurements, from the low Earth orbiting Swarm and CHAMP satellites, are used to co-estimate poloidal...... and toroidal parts of the magnetic disturbance field, represented in magnetic apex coordinates. The use of apex coordinates reduces effects of longitudinal and hemispheric variations in the Earth’s main field. We present global currents from both hemispheres during different sunlight conditions. The results...

  2. Analysis of spin-Hamiltonian and molecular orbital coefficients of Cu2+ doped C8H11KO8 single crystal through EPR technique

    Science.gov (United States)

    Juliet sheela, K.; Krishnan, S. Radha; Shanmugam, V. M.; Subramanian, P.

    2018-04-01

    Electron paramagnetic resonance (EPR) studies have been investigated at X-band microwave frequency on Cu2+ ion incorporated into the single crystal of potassium succinate-succinic acid (KSSA) at room temperature. The angular variation of the EPR spectra has shown two magnetically in-equivalent Cu2+ sites in the KSSA single crystal system. The spin Hamiltonian parameters g and A are determined which reveals that the site I and site II occupied in rhombic and axial local field symmetry around the impurity ion. Among the two paramagnetic impurity ions, sites one occupies at substituitional position in the place of monovalent cation (K+) in the crystal whereas the other enters in its lattice interstitially by the correlation of EPR and crystal structure data. From the calculated principle values gxx, gyy, gzz and Axx, Ayy, Azz of both the sites, the admixture coefficients and molecular orbital coefficients were evaluated which gives the information of ground state wave function and types of bonding of impurity ions with the ligands.

  3. New molecular imprinted voltammetric sensor for determination of ochratoxin A

    Energy Technology Data Exchange (ETDEWEB)

    Yola, Mehmet Lütfi, E-mail: mehmetyola@gmail.com [Department of Metallurgical and Materials Engineering, Faculty of Engineering, Sinop University, Sinop (Turkey); Gupta, Vinod Kumar, E-mail: vinodfcy@iitr.ac.in [Indian Institute of Technology, Department of Chemistry, Roorkee, Roorkee 247667 (India); Department of Applied Chemistry, University of Johannesburg, Johannesburg (South Africa); Atar, Necip [Department of Chemical Engineering, Faculty of Engineering, Pamukkale University, Denizli (Turkey)

    2016-04-01

    In this report, a novel molecular imprinted voltammetric sensor based on silver nanoparticles (AgNPs) involved in a polyoxometalate (H{sub 3}PW{sub 12}O{sub 40}, POM) functionalized reduced graphene oxide (rGO) modified glassy carbon electrode (GCE) was presented for determination of ochrattoxin A (OCH). The developed surfaces were characterized using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. OCH imprinted GCE was prepared via electropolymerization process of 100 mM phenol as monomer in the presence of phosphate buffer solution (pH 6.0) containing 25 mM OCH. The linearity range and the detection limit of the method were calculated as 5.0 × 10{sup −11} − 1.5 × 10{sup −9} M and 1.6 × 10{sup −11} M, respectively. The voltammetric sensor was applied to grape juice and wine samples with good selectivity and recovery. The stability of the voltammetric sensor was also reported. - Highlights: • Ochratoxin A-imprinted electrochemical sensor is developed for the sensitive detection of ochratoxin A • The nanomaterial and ochratoxin A-imprinted surfaces were characterized by several methods • Ochratoxin A-imprinted electrochemical sensor is sensitive and selective in analysis of food • Ochratoxin A-imprinted electrochemical sensor is preferred to the other methods.

  4. Sensitive determination of citrinin based on molecular imprinted electrochemical sensor

    Energy Technology Data Exchange (ETDEWEB)

    Atar, Necip [Department of Chemical Engineering, Faculty of Engineering, Pamukkale University, Denizli (Turkey); Yola, Mehmet Lütfi, E-mail: mehmetyola@gmail.com [Department of Metallurgical and Materials Engineering, Faculty of Engineering, Sinop University, Sinop (Turkey); Eren, Tanju [Department of Chemical Engineering, Faculty of Engineering, Pamukkale University, Denizli (Turkey)

    2016-01-30

    Graphical abstract: - Highlights: • Citrinin-imprinted electrochemical sensor is developed for the sensitive detection of citrinin. • The nanomaterial and citrinin-imprinted surfaces were characterized by several methods. • Citrinin-imprinted electrochemical sensor is sensitive and selective in analysis of food. • Citrinin-imprinted electrochemical sensor is preferred to the other methods. - Abstract: In this report, a novel molecular imprinted voltammetric sensor based on glassy carbon electrode (GCE) modified with platinum nanoparticles (PtNPs) involved in a polyoxometalate (H{sub 3}PW{sub 12}O{sub 40}, POM) functionalized reduced graphene oxide (rGO) was prepared for the determination of citrinin (CIT). The developed surfaces were characterized by using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. CIT imprinted GCE was prepared via electropolymerization process of 80.0 mM pyrrole as monomer in the presence of phosphate buffer solution (pH 6.0) containing 20.0 mM CIT. The linearity range and the detection limit of the developed method were calculated as 1.0 × 10{sup −12}–1.0 × 10{sup −10} M and 2.0 × 10{sup −13} M, respectively. In addition, the voltammetric sensor was applied to rye samples. The stability and selectivity of the voltammetric sensor were also reported.

  5. Sensitive determination of citrinin based on molecular imprinted electrochemical sensor

    International Nuclear Information System (INIS)

    Atar, Necip; Yola, Mehmet Lütfi; Eren, Tanju

    2016-01-01

    Graphical abstract: - Highlights: • Citrinin-imprinted electrochemical sensor is developed for the sensitive detection of citrinin. • The nanomaterial and citrinin-imprinted surfaces were characterized by several methods. • Citrinin-imprinted electrochemical sensor is sensitive and selective in analysis of food. • Citrinin-imprinted electrochemical sensor is preferred to the other methods. - Abstract: In this report, a novel molecular imprinted voltammetric sensor based on glassy carbon electrode (GCE) modified with platinum nanoparticles (PtNPs) involved in a polyoxometalate (H_3PW_1_2O_4_0, POM) functionalized reduced graphene oxide (rGO) was prepared for the determination of citrinin (CIT). The developed surfaces were characterized by using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. CIT imprinted GCE was prepared via electropolymerization process of 80.0 mM pyrrole as monomer in the presence of phosphate buffer solution (pH 6.0) containing 20.0 mM CIT. The linearity range and the detection limit of the developed method were calculated as 1.0 × 10"−"1"2–1.0 × 10"−"1"0 M and 2.0 × 10"−"1"3 M, respectively. In addition, the voltammetric sensor was applied to rye samples. The stability and selectivity of the voltammetric sensor were also reported.

  6. New molecular imprinted voltammetric sensor for determination of ochratoxin A.

    Science.gov (United States)

    Yola, Mehmet Lütfi; Gupta, Vinod Kumar; Atar, Necip

    2016-04-01

    In this report, a novel molecular imprinted voltammetric sensor based on silver nanoparticles (AgNPs) involved in a polyoxometalate (H3PW12O40, POM) functionalized reduced graphene oxide (rGO) modified glassy carbon electrode (GCE) was presented for determination of ochrattoxin A (OCH). The developed surfaces were characterized using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. OCH imprinted GCE was prepared via electropolymerization process of 100mM phenol as monomer in the presence of phosphate buffer solution (pH6.0) containing 25 mM OCH. The linearity range and the detection limit of the method were calculated as 5.0 × 10(-11) - 1.5 × 10(-9)M and 1.6 × 10(-11) M, respectively. The voltammetric sensor was applied to grape juice and wine samples with good selectivity and recovery. The stability of the voltammetric sensor was also reported. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. New molecular imprinted voltammetric sensor for determination of ochratoxin A

    International Nuclear Information System (INIS)

    Yola, Mehmet Lütfi; Gupta, Vinod Kumar; Atar, Necip

    2016-01-01

    In this report, a novel molecular imprinted voltammetric sensor based on silver nanoparticles (AgNPs) involved in a polyoxometalate (H_3PW_1_2O_4_0, POM) functionalized reduced graphene oxide (rGO) modified glassy carbon electrode (GCE) was presented for determination of ochrattoxin A (OCH). The developed surfaces were characterized using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. OCH imprinted GCE was prepared via electropolymerization process of 100 mM phenol as monomer in the presence of phosphate buffer solution (pH 6.0) containing 25 mM OCH. The linearity range and the detection limit of the method were calculated as 5.0 × 10"−"1"1 − 1.5 × 10"−"9 M and 1.6 × 10"−"1"1 M, respectively. The voltammetric sensor was applied to grape juice and wine samples with good selectivity and recovery. The stability of the voltammetric sensor was also reported. - Highlights: • Ochratoxin A-imprinted electrochemical sensor is developed for the sensitive detection of ochratoxin A • The nanomaterial and ochratoxin A-imprinted surfaces were characterized by several methods • Ochratoxin A-imprinted electrochemical sensor is sensitive and selective in analysis of food • Ochratoxin A-imprinted electrochemical sensor is preferred to the other methods

  8. Molecularly Imprinted Polypyrrole Based Impedimentric Sensor for Theophylline Determination

    International Nuclear Information System (INIS)

    Ratautaite, Vilma; Janssens, Stoffel D.; Haenen, Ken; Nesládek, Milos; Ramanaviciene, Almira; Baleviciute, Ieva; Ramanavicius, Arunas

    2014-01-01

    Highlights: • Sensor based on polypyrrole imprinted by theophylline (MIP) deposited on oxygen terminated boron-doped nanocrystalline diamond was developed. • This structure was applied as impedimetric sensor sensitive for theophylline. • Optimal polymer formation conditions suitable for MIP formation were elaborated. • Some analytical parameters were determined and evaluated. - Abstract: In this study development of impedimetric sensor based on oxygen terminated boron-doped nanocrystalline diamond (B:NCD:O) modified with theophylline imprinted polypyrrole is described. Hydrogen peroxide induced chemical formation of polypyrrole molecularly imprinted by theophylline was applied for the modification of conducting silicon substrate covered by B:NCD:O film. Non-imprinted polypyrrole layer was formed on similar substrate in order to prove efficiency of imprinted polypyrrole. Electrochemical impedance spectroscopy was applied for the evaluation of analyte-induced changes in electrochemical capacitance/resistance. The impact of polymerization duration on the capacitance of impedimetric sensor was estimated. A different impedance behavior was observed at different ratio of polymerized monomer and template molecule in the polymerization media. The influence of ethanol as additive to polymerization media on registered changes in capacitance/resistance was evaluated. Degradation of sensor stored in buffer solution was evaluated

  9. Molecular Determinants of Influenza Virus Pathogenesis in Mice

    Science.gov (United States)

    Katz, Jaqueline M.; York, Ian A.

    2015-01-01

    Mice are widely used for studying influenza virus pathogenesis and immunology because of their low cost, the wide availability of mouse-specific reagents, and the large number of mouse strains available, including knockout and transgenic strains. However, mice do not fully recapitulate the signs of influenza infection of humans: transmission of influenza between mice is much less efficient than in humans, and influenza viruses often require adaptation before they are able to efficiently replicate in mice. In the process of mouse adaptation, influenza viruses acquire mutations that enhance their ability to attach to mouse cells, replicate within the cells, and suppress immunity, among other functions. Many such mouse-adaptive mutations have been identified, covering all 8 genomic segments of the virus. Identification and analysis of these mutations have provided insight into the molecular determinants of influenza virulence and pathogenesis, not only in mice but also in humans and other species. In particular, several mouse-adaptive mutations of avian influenza viruses have proved to be general mammalian-adaptive changes that are potential markers of pre-pandemic viruses. As well as evaluating influenza pathogenesis, mice have also been used as models for evaluation of novel vaccines and anti-viral therapies. Mice can be a useful animal model for studying influenza biology as long as differences between human and mice infections are taken into account. PMID:25038937

  10. Sensitive determination of citrinin based on molecular imprinted electrochemical sensor

    Science.gov (United States)

    Atar, Necip; Yola, Mehmet Lütfi; Eren, Tanju

    2016-01-01

    In this report, a novel molecular imprinted voltammetric sensor based on glassy carbon electrode (GCE) modified with platinum nanoparticles (PtNPs) involved in a polyoxometalate (H3PW12O40, POM) functionalized reduced graphene oxide (rGO) was prepared for the determination of citrinin (CIT). The developed surfaces were characterized by using scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) method. CIT imprinted GCE was prepared via electropolymerization process of 80.0 mM pyrrole as monomer in the presence of phosphate buffer solution (pH 6.0) containing 20.0 mM CIT. The linearity range and the detection limit of the developed method were calculated as 1.0 × 10-12-1.0 × 10-10 M and 2.0 × 10-13 M, respectively. In addition, the voltammetric sensor was applied to rye samples. The stability and selectivity of the voltammetric sensor were also reported.

  11. Molecular Bases and Phenotypic Determinants of Aromatase Excess Syndrome

    Directory of Open Access Journals (Sweden)

    Maki Fukami

    2012-01-01

    Full Text Available Aromatase excess syndrome (AEXS is a rare autosomal dominant disorder characterized by gynecomastia. This condition is caused by overexpression of CYP19A1 encoding aromatase, and three types of cryptic genomic rearrangement around CYP19A1, that is, duplications, deletions, and inversions, have been identified in AEXS. Duplications appear to have caused CYP19A1 overexpression because of an increased number of physiological promoters, whereas deletions and inversions would have induced wide CYP19A1 expression due to the formation of chimeric genes consisting of a noncoding exon(s of a neighboring gene and CYP19A1 coding exons. Genotype-phenotype analysis implies that phenotypic severity of AEXS is primarily determined by the expression pattern of CYP19A1 and the chimeric genes and by the structural property of the fused exons with a promoter function (i.e., the presence or the absence of a natural translation start codon. These results provide novel information about molecular mechanisms of human genetic disorders and biological function of estrogens.

  12. Molecular determinants of nucleolar translocation of RNA helicase A

    International Nuclear Information System (INIS)

    Liu Zhe; Kenworthy, Rachael; Green, Christopher; Tang, Hengli

    2007-01-01

    RNA helicase A (RHA) is a member of the DEAH-box family of DNA/RNA helicases involved in multiple cellular processes and the life cycles of many viruses. The subcellular localization of RHA is dynamic despite its steady-state concentration in the nucleoplasm. We have previously shown that it shuttles rapidly between the nucleus and the cytoplasm by virtue of a bidirectional nuclear transport domain (NTD) located in its carboxyl terminus. Here, we investigate the molecular determinants for its translocation within the nucleus and, more specifically, its redistribution from the nucleoplasm to nucleolus or the perinucleolar region. We found that low temperature treatment, transcription inhibition or replication of hepatitis C virus caused the intranuclear redistribution of the protein, suggesting that RHA shuttles between the nucleolus and nucleoplasm and becomes trapped in the nucleolus or the perinucleolar region upon blockade of transport to the nucleoplasm. Both the NTD and ATPase activity were essential for RHA's transport to the nucleolus or perinucleolar region. One of the double-stranded RNA binding domains (dsRBD II) was also required for this nucleolar translocation (NoT) phenotype. RNA interference studies revealed that RHA is essential for survival of cultured hepatoma cells and the ATPase activity appears to be important for this critical role

  13. Mechanical Properties of Nanostructured Materials Determined Through Molecular Modeling Techniques

    Science.gov (United States)

    Clancy, Thomas C.; Gates, Thomas S.

    2005-01-01

    The potential for gains in material properties over conventional materials has motivated an effort to develop novel nanostructured materials for aerospace applications. These novel materials typically consist of a polymer matrix reinforced with particles on the nanometer length scale. In this study, molecular modeling is used to construct fully atomistic models of a carbon nanotube embedded in an epoxy polymer matrix. Functionalization of the nanotube which consists of the introduction of direct chemical bonding between the polymer matrix and the nanotube, hence providing a load transfer mechanism, is systematically varied. The relative effectiveness of functionalization in a nanostructured material may depend on a variety of factors related to the details of the chemical bonding and the polymer structure at the nanotube-polymer interface. The objective of this modeling is to determine what influence the details of functionalization of the carbon nanotube with the polymer matrix has on the resulting mechanical properties. By considering a range of degree of functionalization, the structure-property relationships of these materials is examined and mechanical properties of these models are calculated using standard techniques.

  14. Molecular Determinants of Mutant Phenotypes, Inferred from Saturation Mutagenesis Data.

    Science.gov (United States)

    Tripathi, Arti; Gupta, Kritika; Khare, Shruti; Jain, Pankaj C; Patel, Siddharth; Kumar, Prasanth; Pulianmackal, Ajai J; Aghera, Nilesh; Varadarajan, Raghavan

    2016-11-01

    Understanding how mutations affect protein activity and organismal fitness is a major challenge. We used saturation mutagenesis combined with deep sequencing to determine mutational sensitivity scores for 1,664 single-site mutants of the 101 residue Escherichia coli cytotoxin, CcdB at seven different expression levels. Active-site residues could be distinguished from buried ones, based on their differential tolerance to aliphatic and charged amino acid substitutions. At nonactive-site positions, the average mutational tolerance correlated better with depth from the protein surface than with accessibility. Remarkably, similar results were observed for two other small proteins, PDZ domain (PSD95 pdz3 ) and IgG-binding domain of protein G (GB1). Mutational sensitivity data obtained with CcdB were used to derive a procedure for predicting functional effects of mutations. Results compared favorably with those of two widely used computational predictors. In vitro characterization of 80 single, nonactive-site mutants of CcdB showed that activity in vivo correlates moderately with thermal stability and solubility. The inability to refold reversibly, as well as a decreased folding rate in vitro, is associated with decreased activity in vivo. Upon probing the effect of modulating expression of various proteases and chaperones on mutant phenotypes, most deleterious mutants showed an increased in vivo activity and solubility only upon over-expression of either Trigger factor or SecB ATP-independent chaperones. Collectively, these data suggest that folding kinetics rather than protein stability is the primary determinant of activity in vivo This study enhances our understanding of how mutations affect phenotype, as well as the ability to predict fitness effects of point mutations. © The Author 2016. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution.

  15. Molecular determinants of magnolol targeting both RXRα and PPARγ.

    Directory of Open Access Journals (Sweden)

    Haitao Zhang

    Full Text Available Nuclear receptors retinoic X receptor α (RXRα and peroxisome proliferator activated receptor γ (PPARγ function potently in metabolic diseases, and are both important targets for anti-diabetic drugs. Coactivation of RXRα and PPARγ is believed to synergize their effects on glucose and lipid metabolism. Here we identify the natural product magnolol as a dual agonist targeting both RXRα and PPARγ. Magnolol was previously reported to enhance adipocyte differentiation and glucose uptake, ameliorate blood glucose level and prevent development of diabetic nephropathy. Although magnolol can bind and activate both of these two nuclear receptors, the transactivation assays indicate that magnolol exhibits biased agonism on the transcription of PPAR-response element (PPRE mediated by RXRα:PPARγ heterodimer, instead of RXR-response element (RXRE mediated by RXRα:RXRα homodimer. To further elucidate the molecular basis for magnolol agonism, we determine both the co-crystal structures of RXRα and PPARγ ligand-binding domains (LBDs with magnolol. Structural analyses reveal that magnolol adopts its two 5-allyl-2-hydroxyphenyl moieties occupying the acidic and hydrophobic cavities of RXRα L-shaped ligand-binding pocket, respectively. While, two magnolol molecules cooperatively accommodate into PPARγ Y-shaped ligand-binding pocket. Based on these two complex structures, the key interactions for magnolol activating RXRα and PPARγ are determined. As the first report on the dual agonist targeting RXRα and PPARγ with receptor-ligand complex structures, our results are thus expected to help inspect the potential pharmacological mechanism for magnolol functions, and supply useful hits for nuclear receptor multi-target ligand design.

  16. Molecular determinants of epidermal growth factor binding: a molecular dynamics study.

    Directory of Open Access Journals (Sweden)

    Jeffrey M Sanders

    Full Text Available The epidermal growth factor receptor (EGFR is a member of the receptor tyrosine kinase family that plays a role in multiple cellular processes. Activation of EGFR requires binding of a ligand on the extracellular domain to promote conformational changes leading to dimerization and transphosphorylation of intracellular kinase domains. Seven ligands are known to bind EGFR with affinities ranging from sub-nanomolar to near micromolar dissociation constants. In the case of EGFR, distinct conformational states assumed upon binding a ligand is thought to be a determining factor in activation of a downstream signaling network. Previous biochemical studies suggest the existence of both low affinity and high affinity EGFR ligands. While these studies have identified functional effects of ligand binding, high-resolution structural data are lacking. To gain a better understanding of the molecular basis of EGFR binding affinities, we docked each EGFR ligand to the putative active state extracellular domain dimer and 25.0 ns molecular dynamics simulations were performed. MM-PBSA/GBSA are efficient computational approaches to approximate free energies of protein-protein interactions and decompose the free energy at the amino acid level. We applied these methods to the last 6.0 ns of each ligand-receptor simulation. MM-PBSA calculations were able to successfully rank all seven of the EGFR ligands based on the two affinity classes: EGF>HB-EGF>TGF-α>BTC>EPR>EPG>AR. Results from energy decomposition identified several interactions that are common among binding ligands. These findings reveal that while several residues are conserved among the EGFR ligand family, no single set of residues determines the affinity class. Instead we found heterogeneous sets of interactions that were driven primarily by electrostatic and Van der Waals forces. These results not only illustrate the complexity of EGFR dynamics but also pave the way for structure-based design of

  17. Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

  18. Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

    International Nuclear Information System (INIS)

    Panitz, J.C.; Lippert, T.; Wokaun, A.

    1994-01-01

    PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

  19. Molecular mechanism and genetic determinants of buprofezin degradation.

    Science.gov (United States)

    Chen, Xueting; Ji, Junbin; Zhao, Leizhen; Qiu, Jiguo; Dai, Chen; Wang, Weiwu; He, Jian; Jiang, Jiandong; Hong, Qing; Yan, Xin

    2017-07-14

    . However, the molecular mechanism and genetic determinants of microbial degradation of buprofezin has not been well identified. This work revealed that gene cluster bfzBA3A4A1A2C is responsible for the upstream catabolic pathway of buprofezin in R. qingshengii YL-1. The products of bfzBA3A4A1A2C could also degrade bifenthrin, a widely used pyrethroid insecticide. These findings enhance our understanding of the microbial degradation mechanism of buprofezin and benefit the application of strain YL-1 and bfzBA3A4A1A2C in the bioremediation of buprofezin contamination. Copyright © 2017 American Society for Microbiology.

  20. Improved Orbit Determination and Forecasts with an Assimilative Tool for Atmospheric Density and Satellite Drag Specification

    Science.gov (United States)

    Crowley, G.; Pilinski, M.; Sutton, E. K.; Codrescu, M.; Fuller-Rowell, T. J.; Matsuo, T.; Fedrizzi, M.; Solomon, S. C.; Qian, L.; Thayer, J. P.

    2016-12-01

    Much as aircraft are affected by the prevailing winds and weather conditions in which they fly, satellites are affected by the variability in density and motion of the near earth space environment. Drastic changes in the neutral density of the thermosphere, caused by geomagnetic storms or other phenomena, result in perturbations of LEO satellite motions through drag on the satellite surfaces. This can lead to difficulties in locating important satellites, temporarily losing track of satellites, and errors when predicting collisions in space. We describe ongoing work to build a comprehensive nowcast and forecast system for specifying the neutral atmospheric state related to orbital drag conditions. The system outputs include neutral density, winds, temperature, composition, and the satellite drag derived from these parameters. This modeling tool is based on several state-of-the-art coupled models of the thermosphere-ionosphere as well as several empirical models running in real-time and uses assimilative techniques to produce a thermospheric nowcast. This software will also produce 72 hour predictions of the global thermosphere-ionosphere system using the nowcast as the initial condition and using near real-time and predicted space weather data and indices as the inputs. Features of this technique include: • Satellite drag specifications with errors lower than current models • Altitude coverage up to 1000km • Background state representation using both first principles and empirical models • Assimilation of satellite drag and other datatypes • Real time capability • Ability to produce 72-hour forecasts of the atmospheric state In this paper, we will summarize the model design and assimilative architecture, and present preliminary validation results. Validation results will be presented in the context of satellite orbit errors and compared with several leading atmospheric models including the High Accuracy Satellite Drag Model, which is currently used

  1. Comparative molecular-orbital and atomic-orbital study of electron transfer and excitation in He++Na(3s) collisions at energies of 0.05 to 20 keV/amu

    International Nuclear Information System (INIS)

    Fritsch, W.; Kimura, M.; Lane, N.F.

    1990-01-01

    Electron transfer and excitation in 0.05- to 20-keV/amu He + +Na(3s) collisions is studied theoretically within the close-coupling method with two-electron molecular- and atomic-orbital expansion basis sets. Results agree with the trend of other information on this system. Remaining discrepancies that are larger than those in similar contemporary studies of one-electron systems are discussed with reference to the convergence of this two-electron study. Results for the integral alignment parameter A 20 are also presented as a guideline for future experimental study

  2. Numerical determination of families of three-dimensional double-symmetric periodic orbits in the restricted three-body problem. Pt. 1

    International Nuclear Information System (INIS)

    Kazantzis, P.G.

    1979-01-01

    New families of three-dimensional double-symmetric periodic orbits are determined numerically in the Sun-Jupiter case of the restricted three-body problem. These families bifurcate from the 'vertical-critical' orbits (αsub(ν) = -1, csub(ν) = 0) of the 'basic' plane families i. g 1 g 2 h, a, m and I. Further the numerical procedure employed in the determination of these families has been described and interesting results have been pointed out. Also, computer plots of the orbits of these families have been shown in conical projections. (orig.)

  3. 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

  4. Determinants of molecular marker based classification of rice (Oryza ...

    African Journals Online (AJOL)

    mr devi singh

    2015-01-07

    Jan 7, 2015 ... 1Molecular Biology Laboratory, Department of Genetics and Plant Breeding, SVP University of Agriculture and ... Basmati and non-Basmati rice adapted to different agro- ecological ..... acid soils in southern New South Wales?

  5. Molecular screening of antibiotic-resistant determinants among ...

    African Journals Online (AJOL)

    In Nigeria, increase in bacterial resistance has been phenotypically established but due to high cost, few molecular studies ... ocomial opportunistic infections such as urinary tract .... Twelve (20%) of these MDR isolates were from children.

  6. Determining the stereochemical structures of molecular ions by ''Coulomb-explosion'' techniques with fast (MeV) molecular ion beams

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1980-01-01

    Recent studies on the dissociation of fast (MeV) molecular ion beams in thin foils suggest a novel alternative approach to the determination of molecular ion structures. In this article we review some recent high-resolution studies on the interactions of fast molecular ion beams with solid and gaseous targets and indicate how such studies may be applied to the problem of determining molecular ion structures. The main features of the Coulomb explosion of fast-moving molecular ion projectiles and the manner in which Coulomb-explosion techniques may be applied to the problem (difficult to attack by more conventional means) of determining the stereochemical structures of molecular ions has been described in this paper. Examples have been given of early experiments designed to elicit structure information. The techniques are still in their infancy, and it is to be expected that as both the technology and the analysis are refined, the method will make valuable contributions to the determination of molecular ion structures

  7. Orbital evolution of a test particle around a black hole: indirect determination of the self-force in the post-Newtonian approximation

    International Nuclear Information System (INIS)

    Burko, Lior M

    2006-01-01

    Comparing the corrections to Kepler's law with orbital evolution under a self-force, we extract the finite, already regularized part of the latter in a specific gauge. We apply this method to a quasi-circular orbit around a Schwarzschild black hole of an extreme mass ratio binary, and determine the first- and second-order conservative gravitational self-force in a post-Newtonian expansion. We use these results in the construction of the gravitational waveform, and revisit the question of the relative contribution of the self-force and spin-orbit coupling

  8. 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.

  9. A General Method for Determining Molecular Interfaces and Layers.

    Czech Academy of Sciences Publication Activity Database

    Škvor, J.; Škvára, J.; Jirsák, Jan; Nezbeda, Ivo

    2017-01-01

    Roč. 76, SEP 2017 (2017), s. 17-35 ISSN 1093-3263 R&D Projects: GA ČR GA15-19542S Institutional support: RVO:67985858 Keywords : interface * molecular layers * percolating cluster Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.754, year: 2016

  10. Molecular screening of antibiotic-resistant determinants among ...

    African Journals Online (AJOL)

    Background: Globally, and particularly in developing countries, the menace of anti-microbial resistance is an accelerating problem. In Nigeria, increase in bacterial resistance has been phenotypically established but due to high cost, few molecular studies have been reported. Objectives: This study screened for presence of ...

  11. Electronic Rydberg wavepacket effects on molecular vibration

    International Nuclear Information System (INIS)

    Hughes, I.G.; Meacher, D.R.

    1994-01-01

    Electronic wavepacket states of molecular hydrogen are considered which represent the situation of a spectator electron orbiting a molecular core. A quantum defect theory approach is used to determine the energy level structure, wavefunctions and molecular potentials, which is valid in regions where the quantum defects approach zero. In such a region the orbital motion of the wavepacket leads to a periodic variation in the molecular vibration frequency of the order of 100 cm -1 . Possible detection schemes are discussed. (author)

  12. Earth rotation, station coordinates and orbit determination from satellite laser ranging

    Science.gov (United States)

    Murata, Masaaki

    The Project MERIT, a special program of international colaboration to Monitor Earth Rotation and Intercompare the Techniques of observation and analysis, has come to an end with great success. Its major objective was to evaluate the ultimate potential of space techniques such as VLBI and satellite laser ranging, in contrast with the other conventional techniques, in the determination of rotational dynamics of the earth. The National Aerospace Laboratory (NAL) has officially participated in the project as an associate analysis center for satellite laser technique for the period of the MERIT Main Campaign (September 1983-October 1984). In this paper, the NAL analysis center results are presented.

  13. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

    Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

  14. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

    The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

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

    International Nuclear Information System (INIS)

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

    1991-01-01

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

  16. Molecular Mechanism and Genetic Determinants of Buprofezin Degradation

    OpenAIRE

    Chen, Xueting; Ji, Junbin; Zhao, Leizhen; Qiu, Jiguo; Dai, Chen; Wang, Weiwu; He, Jian; Jiang, Jiandong; Hong, Qing; Yan, Xin

    2017-01-01

    Buprofezin is a widely used insect growth regulator whose residue has been frequently detected in the environment, posing a threat to aquatic organisms and nontarget insects. Microorganisms play an important role in the degradation of buprofezin in the natural environment. However, the relevant catabolic pathway has not been fully characterized, and the molecular mechanism of catabolism is still completely unknown. Rhodococcus qingshengii YL-1 can utilize buprofezin as a sole source of carbon...

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

    Science.gov (United States)

    Magnasco, Valerio

    2008-01-01

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

  18. Role of orbital dynamics and cloud-cloud collisions in the formation of giant molecular clouds in global spiral structures

    International Nuclear Information System (INIS)

    Roberts, W.W. Jr.; Stewart, G.R.

    1987-01-01

    The role of orbit crowding and cloud-cloud collisions in the formation of GMCs and their organization in global spiral structure is investigated. Both N-body simulations of the cloud system and a detailed analysis of individual particle orbits are used to develop a conceptual understanding of how individual clouds participate in the collective density response. Detailed comparisons are made between a representative cloud-particle simulation in which the cloud particles collide inelastically with one another and give birth to and subsequently interact with young star associations and stripped down simulations in which the cloud particles are allowed to follow ballistic orbits in the absence of cloud-cloud collisions or any star formation processes. Orbit crowding is then related to the behavior of individual particle trajectories in the galactic potential field. The conceptual picture of how GMCs are formed in the clumpy ISMs of spiral galaxies is formulated, and the results are compared in detail with those published by other authors. 68 references

  19. An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

    Science.gov (United States)

    Asada, Naoya; Fedorov, Dmitri G.; Kitaura, Kazuo; Nakanishi, Isao; Merz, Kenneth M.

    2012-01-01

    We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4′-hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein-ligand interaction energies. PMID:23050059

  20. Space Gravity Spectroscopy - determination of the Earth’s gravitational field by means of Newton interpolated LEO ephemeris Case studies on dynamic (CHAMP Rapid Science Orbit and kinematic orbits

    Directory of Open Access Journals (Sweden)

    T. Reubelt

    2003-01-01

    Full Text Available An algorithm for the (kinematic orbit analysis of a Low Earth Orbiting (LEO GPS tracked satellite to determine the spherical harmonic coefficients of the terrestrial gravitational field is presented. A contribution to existing long wavelength gravity field models is expected since the kinematic orbit of a LEO satellite can nowadays be determined with very high accuracy in the range of a few centimeters. To demonstrate the applicability of the proposed method, first results from the analysis of real CHAMP Rapid Science (dynamic Orbits (RSO and kinematic orbits are illustrated. In particular, we take advantage of Newton’s Law of Motion which balances the acceleration vector and the gradient of the gravitational potential with respect to an Inertial Frame of Reference (IRF. The satellite’s acceleration vector is determined by means of the second order functional of Newton’s Interpolation Formula from relative satellite ephemeris (baselines with respect to the IRF. Therefore the satellite ephemeris, which are normally given in a Body fixed Frame of Reference (BRF have to be transformed into the IRF. Subsequently the Newton interpolated accelerations have to be reduced for disturbing gravitational and non-gravitational accelerations in order to obtain the accelerations caused by the Earth’s gravitational field. For a first insight in real data processing these reductions have been neglected. The gradient of the gravitational potential, conventionally expressed in vector-valued spherical harmonics and given in a Body Fixed Frame of Reference, must be transformed from BRF to IRF by means of the polar motion matrix, the precession-nutation matrices and the Greenwich Siderial Time Angle (GAST. The resulting linear system of equations is solved by means of a least squares adjustment in terms of a Gauss-Markov model in order to estimate the spherical harmonics coefficients of the Earth’s gravitational field.Key words. space gravity spectroscopy

  1. Ion-molecular equilibria and activity determination in the RbF-ZrF4 system

    International Nuclear Information System (INIS)

    Skokan, E.V.; Nikitin, M.I.; Sorokin, I.D.; Korenev, Yu.M.; Sidorov, L.N.

    1983-01-01

    Activity of zirconium tetrofluoride in 100-33.3 mol % ZrF 4 concentration range was determined during isothermal evaporation of samples of different initial composition of RbF-ZrF 4 system, using ion-molecular equilibrium method. It became possible, using the exchange ion-molecular reactions to determine ZrF 4 activity approximately 10 -10 in the region of state diagram of RbF-ZrF 4 system, adjoining to rubidium fluoride. The comparative analysis of results, obtained by the methods of isothermal evaporation, ion-molecular equilibria is given; the advantages and restrictions of ion-molecular equilibrium method are presented

  2. 16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2015-01-01

    The structures of superdeformed (SD) states in 34 S have been investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band. (author)

  3. 16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

    International Nuclear Information System (INIS)

    Taniguchi, Yasutaka

    2014-01-01

    The structures of superdeformed (SD) states in 34 S are investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16 O + 16 O + two valence neutrons in molecular orbitals around the two 16 O cores in a cluster picture. The configurations of the two valence neutrons are δ 2 and π 2 for the positive-parity SD bands and π 1 δ 1 for the negative-parity SD band

  4. Mass Transport Properties of LiD-U Mixtures from Orbital FreeMolecular Dynamics Simulations and a Pressure-Matching Mixing Rule

    International Nuclear Information System (INIS)

    Burakovsky, Leonid; Kress, Joel D.; Collins, Lee A.

    2012-01-01

    Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk B T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, Dαβ, and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.

  5. Molecular Determinants of Radio Resistance in Prostate Cancer

    National Research Council Canada - National Science Library

    Bristow, Robert

    2003-01-01

    ... (given in vivo tumor cell populations). An in vivo program of prostate xenograft radioresponse and patient biopsy studies will determine the level of DNA repair in situ using immunohistochemistry and immunoflorescent markers...

  6. [Molecular mechanisms in sex determination: from gene regulation to pathology].

    Science.gov (United States)

    Ravel, C; Chantot-Bastaraud, S; Siffroi, J-P

    2004-01-01

    Testis determination is the complex process by which the bipotential gonad becomes a normal testis during embryo development. As a consequence, this process leads to sexual differentiation corresponding to the masculinization of both genital track and external genitalia. The whole phenomenon is under genetic control and is particularly driven by the presence of the Y chromosome and by the SRY gene, which acts as the key initiator of the early steps of testis determination. However, many other autosomal genes, present in both males and females, are expressed during testis formation in a gene activation pathway, which is far to be totally elucidated. All these genes act in a dosage-sensitive manner by which quantitative gene abnormalities, due to chromosomal deletions, duplications or mosaicism, may lead to testis determination failure and sex reversal.

  7. Molecular determinants of Ebola virus virulence in mice.

    Directory of Open Access Journals (Sweden)

    Hideki Ebihara

    2006-07-01

    Full Text Available Zaire ebolavirus (ZEBOV causes severe hemorrhagic fever in humans and nonhuman primates, with fatality rates in humans of up to 90%. The molecular basis for the extreme virulence of ZEBOV remains elusive. While adult mice resist ZEBOV infection, the Mayinga strain of the virus has been adapted to cause lethal infection in these animals. To understand the pathogenesis underlying the extreme virulence of Ebola virus (EBOV, here we identified the mutations responsible for the acquisition of the high virulence of the adapted Mayinga strain in mice, by using reverse genetics. We found that mutations in viral protein 24 and in the nucleoprotein were primarily responsible for the acquisition of high virulence. Moreover, the role of these proteins in virulence correlated with their ability to evade type I interferon-stimulated antiviral responses. These findings suggest a critical role for overcoming the interferon-induced antiviral state in the pathogenicity of EBOV and offer new insights into the pathogenesis of EBOV infection.

  8. Molecular Characterization of Putative Virulence Determinants in Burkholderia pseudomallei

    Directory of Open Access Journals (Sweden)

    Suat Moi Puah

    2014-01-01

    Full Text Available The Gram-negative saprophyte Burkholderia pseudomallei is the causative agent of melioidosis, an infectious disease which is endemic in Southeast Asia and northern Australia. This bacterium possesses many virulence factors which are thought to contribute to its survival and pathogenicity. Using a virulent clinical isolate of B. pseudomallei and an attenuated strain of the same B. pseudomallei isolate, 6 genes BPSL2033, BP1026B_I2784, BP1026B_I2780, BURPS1106A_A0094, BURPS1106A_1131, and BURPS1710A_1419 were identified earlier by PCR-based subtractive hybridization. These genes were extensively characterized at the molecular level, together with an additional gene BPSL3147 that had been identified by other investigators. Through a reverse genetic approach, single-gene knockout mutants were successfully constructed by using site-specific insertion mutagenesis and were confirmed by PCR. BPSL2033::Km and BURPS1710A_1419::Km mutants showed reduced rates of survival inside macrophage RAW 264.7 cells and also low levels of virulence in the nematode infection model. BPSL2033::Km demonstrated weak statistical significance (P=0.049 at 8 hours after infection in macrophage infection study but this was not seen in BURPS1710A_1419::Km. Nevertheless, complemented strains of both genes were able to partially restore the gene defects in both in vitro and in vivo studies, thus suggesting that they individually play a minor role in the virulence of B. pseudomallei.

  9. Evaluation of geomagnetic field models using magnetometer measurements for satellite attitude determination system at low earth orbits: Case studies

    Science.gov (United States)

    Cilden-Guler, Demet; Kaymaz, Zerefsan; Hajiyev, Chingiz

    2018-01-01

    In this study, different geomagnetic field models are compared in order to study the errors resulting from the representation of magnetic fields that affect the satellite attitude system. For this purpose, we used magnetometer data from two Low Earth Orbit (LEO) spacecraft and the geomagnetic models IGRF-12 (Thébault et al., 2015) and T89 (Tsyganenko, 1989) models to study the differences between the magnetic field components, strength and the angle between the predicted and observed vector magnetic fields. The comparisons were made during geomagnetically active and quiet days to see the effects of the geomagnetic storms and sub-storms on the predicted and observed magnetic fields and angles. The angles, in turn, are used to estimate the spacecraft attitude and hence, the differences between model and observations as well as between two models become important to determine and reduce the errors associated with the models under different space environment conditions. We show that the models differ from the observations even during the geomagnetically quiet times but the associated errors during the geomagnetically active times increase. We find that the T89 model gives closer predictions to the observations, especially during active times and the errors are smaller compared to the IGRF-12 model. The magnitude of the error in the angle under both environmental conditions was found to be less than 1°. For the first time, the geomagnetic models were used to address the effects of the near Earth space environment on the satellite attitude.

  10. Comparison of precise orbit determination methods of zero-difference kinematic, dynamic and reduced-dynamic of GRACE-A satellite using SHORDE software

    Science.gov (United States)

    Li, Kai; Zhou, Xuhua; Guo, Nannan; Zhao, Gang; Xu, Kexin; Lei, Weiwei

    2017-09-01

    Zero-difference kinematic, dynamic and reduced-dynamic precise orbit determination (POD) are three methods to obtain the precise orbits of Low Earth Orbit satellites (LEOs) by using the on-board GPS observations. Comparing the differences between those methods have great significance to establish the mathematical model and is usefull for us to select a suitable method to determine the orbit of the satellite. Based on the zero-difference GPS carrier-phase measurements, Shanghai Astronomical Observatory (SHAO) has improved the early version of SHORDE and then developed it as an integrated software system, which can perform the POD of LEOs by using the above three methods. In order to introduce the function of the software, we take the Gravity Recovery And Climate Experiment (GRACE) on-board GPS observations in January 2008 as example, then we compute the corresponding orbits of GRACE by using the SHORDE software. In order to evaluate the accuracy, we compare the orbits with the precise orbits provided by Jet Propulsion Laboratory (JPL). The results show that: (1) If we use the dynamic POD method, and the force models are used to represent the non-conservative forces, the average accuracy of the GRACE orbit is 2.40cm, 3.91cm, 2.34cm and 5.17cm in radial (R), along-track (T), cross-track (N) and 3D directions respectively; If we use the accelerometer observation instead of non-conservative perturbation model, the average accuracy of the orbit is 1.82cm, 2.51cm, 3.48cm and 4.68cm in R, T, N and 3D directions respectively. The result shows that if we use accelerometer observation instead of the non-conservative perturbation model, the accuracy of orbit is better. (2) When we use the reduced-dynamic POD method to get the orbits, the average accuracy of the orbit is 0.80cm, 1.36cm, 2.38cm and 2.87cm in R, T, N and 3D directions respectively. This method is carried out by setting up the pseudo-stochastic pulses to absorb the errors of atmospheric drag and other

  11. Quantitative Determination of Ceramide Molecular Species in Dendritic Cells

    Directory of Open Access Journals (Sweden)

    Samar Al Makdessi

    2016-09-01

    Full Text Available Background/Aims: The activation of acid sphingomyelinase by cellular stress or receptors or the de novo synthesis lead to the formation of ceramide (N-acylsphingosine, which in turn modifies the biophysical properties of cellular membrane and greatly amplifies the intensity of the initial signal. Ceramide, which acts by re-organizing a given signalosome rather than being a second messenger, has many functions in infection biology, cancer, cardiovascular syndromes, and immune regulation. Experimental studies on the infection of human cells with different bacterial agents demonstrated the activation of the acid sphingomyelinase/ceramide system. Moreover, the release of ceramide was found to be a requisite for the uptake of the pathogen. Considering the particular importance of the cellular role of ceramide, it was necessary to develop sensitive and accurate methods for its quantification. Methods: Here, we describe a method quantifying ceramide in dendritic cells and defining the different fatty acids (FA bound to sphingosine. The main steps of the method include extraction of total lipids, separation of the ceramide by thin-layer chromatography, derivatization of ceramide-fatty acids (Cer-FA, and quantitation of these acids in their methyl form by gas chromatography on polar capillary columns. The identification of FA was achieved by means of known standards and confirmed by mass spectrometry. Results: FA ranging between C10 and C24 could be detected and quantified. The concentration of the sum of Cer-FA amounted to 14.88 ± 8.98 nmol/106 cells (n=10. Oleic acid, which accounted for approximately half of Cer-FA (7.73 ± 6.52 nmol/106 cells was the predominant fatty acid followed by palmitic acid (3.47 ± 1.54 nmol/106 cells. Conclusion: This highly sensitive method allows the quantification of different molecular species of ceramides.

  12. Determination of molecular ionization cross sections in an ICR spectrometer

    International Nuclear Information System (INIS)

    Takashima, K.; Riveros, J.M.

    1976-01-01

    Ionization cross sections have been determined for simple gases at 75eV in an ICR spectrometer. Results obtained using a calibrated ion gauge as a pressure indicator yield values which are consistently higher than accepted values by as much as 15%. These results suggest that a more convenient way to measure pressure in ICR experiments might be to record the total ion current and to use the tabulated ionization cross sections where available [pt

  13. Manipulation of arthropod sex determination by endosymbionts : Diversity and molecular mechanisms

    NARCIS (Netherlands)

    Ma, W. -J.; Vavre, F.; Beukeboom, L. W.

    2014-01-01

    Arthropods exhibit a large variety of sex determination systems both at the chromosomal and molecular level. Male heterogamety, female heterogamety, and haplodiploidy occur frequently, but partially different genes are involved. Endosymbionts, such as Wolbachia, Cardinium, Rickettsia, and

  14. Enhancing Accuracy in Molecular Weight Determination of Highly Heterogeneously Glycosylated Proteins by Native Tandem Mass Spectrometry

    NARCIS (Netherlands)

    Wang, Guanbo; de Jong, Rob N; van den Bremer, Ewald T J; Parren, Paul W H I; Heck, Albert J R

    2017-01-01

    The determination of molecular weights (MWs) of heavily glycosylated proteins is seriously hampered by the physicochemical characteristics and heterogeneity of the attached carbohydrates. Glycosylation impacts protein migration during sodium dodecyl sulfate (SDS)-polyacrylamide gel electrophoresis

  15. Determination of molecular configuration by debye length modulation.

    Science.gov (United States)

    Vacic, Aleksandar; Criscione, Jason M; Rajan, Nitin K; Stern, Eric; Fahmy, Tarek M; Reed, Mark A

    2011-09-07

    Silicon nanowire field effect transistors (FETs) have emerged as ultrasensitive, label-free biodetectors that operate by sensing bound surface charge. However, the ionic strength of the environment (i.e., the Debye length of the solution) dictates the effective magnitude of the surface charge. Here, we show that control of the Debye length determines the spatial extent of sensed bound surface charge on the sensor. We apply this technique to different methods of antibody immobilization, demonstrating different effective distances of induced charge from the sensor surface.

  16. In-flight performance analysis of MEMS GPS receiver and its application to precise orbit determination of APOD-A satellite

    Science.gov (United States)

    Gu, Defeng; Liu, Ye; Yi, Bin; Cao, Jianfeng; Li, Xie

    2017-12-01

    An experimental satellite mission termed atmospheric density detection and precise orbit determination (APOD) was developed by China and launched on 20 September 2015. The micro-electro-mechanical system (MEMS) GPS receiver provides the basis for precise orbit determination (POD) within the range of a few decimetres. The in-flight performance of the MEMS GPS receiver was assessed. The average number of tracked GPS satellites is 10.7. However, only 5.1 GPS satellites are available for dual-frequency navigation because of the loss of many L2 observations at low elevations. The variations in the multipath error for C1 and P2 were estimated, and the maximum multipath error could reach up to 0.8 m. The average code noises are 0.28 m (C1) and 0.69 m (P2). Using the MEMS GPS receiver, the orbit of the APOD nanosatellite (APOD-A) was precisely determined. Two types of orbit solutions are proposed: a dual-frequency solution and a single-frequency solution. The antenna phase center variations (PCVs) and code residual variations (CRVs) were estimated, and the maximum value of the PCVs is 4.0 cm. After correcting the antenna PCVs and CRVs, the final orbit precision for the dual-frequency and single-frequency solutions were 7.71 cm and 12.91 cm, respectively, validated using the satellite laser ranging (SLR) data, which were significantly improved by 3.35 cm and 25.25 cm. The average RMS of the 6-h overlap differences in the dual-frequency solution between two consecutive days in three dimensions (3D) is 4.59 cm. The MEMS GPS receiver is the Chinese indigenous onboard receiver, which was successfully used in the POD of a nanosatellite. This study has important reference value for improving the MEMS GPS receiver and its application in other low Earth orbit (LEO) nanosatellites.

  17. Orbit and clock determination of BDS regional navigation satellite system based on IGS M-GEX and WHU BETS tracking network

    Science.gov (United States)

    GENG, T.; Zhao, Q.; Shi, C.; Shum, C.; Guo, J.; Su, X.

    2013-12-01

    BeiDou Navigation Satellite System (BDS) began to provide the regional open service on December 27th 2012 and will provide the global open service by the end of 2020. Compared to GPS, the space segment of BDS Regional System consists of 5 Geostationary Earth Orbit satellites (GEO), 5 Inclined Geosynchronous Orbit satellites (IGSO) and 4 Medium Earth orbit (MEO) satellites. Since 2011, IGS Multiple-GNSS Experiment (M-GEX) focuses on tracking the newly available GNSS signals. This includes all signals from the modernized satellites of the GPS and GLONASS systems, as well as signals of the BDS, Galileo and QZSS systems. Up to now, BDS satellites are tracked by around 25 stations with a variety of different antennas and receivers from different GNSS manufacture communities in M-GEX network. Meanwhile, there are 17 stations with Unicore Communications Incorporation's GPS/BDS receivers in BeiDou Experimental Tracking Stations (BETS) network by Wuhan University. In addition, 5 BDS satellites have been tracking by the International Laser Ranging Service (ILRS). BDS performance is expected to be further studied by the GNSS communities. Following an introduction of the BDS system and above different tracking network, this paper discusses the achieved BDS characterization and performance assessment. Firstly, the BDS signal and measurement quality are analyzed with different antennas and receivers in detail compared to GPS. This includes depth of coverage for satellite observation, carrier-to-noise-density ratios, code noise and multipath, carrier phase errors. Secondly, BDS Precise Orbit Determination (POD) is processed. Different arc lengths and sets of orbit parameters are tested using Position And Navigation Data Analysis software (PANDA) which is developed at the Wuhan University. GEO, IGSO and MEO satellites orbit quality will be assessed using overlap comparison, 2-day orbit fit and external validations with Satellite Laser Range (SLR). Then BDS satellites are equipped

  18. Determining uranium speciation in Fernald soils by molecular spectroscopic methods

    International Nuclear Information System (INIS)

    Allen, P.G.; Berg, J.M.; Crisholm-Brause, C.J.; Conradson, S.D.; Donohoe, R.J.; Morris, D.E.; Musgrave, J.A.; Tait, C.D.

    1994-07-01

    This progress report describes new experimental results and interpretations for data collected from October 1, 1992, through September 30, 1993, as part of the Characterization Task of the Uranium in Soils Integrated Demonstration of the Office of Technology Development, Office of Environmental Restoration and Waste Management of the US Department of Energy. X-ray absorption, optical luminescence, and Raman vibrational spectroscopies were used to determine uranium speciation in contaminated soils from the US DOE's former uranium production facility at Fernald, Ohio. These analyses were carried out both before and after application of one of the various decontamination technologies being developed within the Integrated Demonstration. This year the program focused on characterization of the uranium speciation remaining in the soils after decontamination treatment. X-ray absorption and optical luminescence spectroscopic data were collected for approximately 40 Fernald soil samples, which were treated by one or more of the decontamination technologies

  19. Determination of Viscosity-Average Molecular Weight of Chitosan using Intrinsic Viscosity Measurement

    International Nuclear Information System (INIS)

    Norzita Yacob; Norhashidah Talip; Maznah Mahmud

    2011-01-01

    Molecular weight of chitosan can be determined by different techniques such as Gel Permeation Chromatography (GPC), Static Light Scattering (SLS) and intrinsic viscosity measurement. Determination of molecular weight by intrinsic viscosity measurement is a simple method for characterization of chitosan. Different concentrations of chitosan were prepared and measurement was done at room temperature. The flow time data was used to calculate the intrinsic viscosity by extrapolating the reduced viscosity to zero concentration. The value of intrinsic viscosity was then recalculated into the viscosity-average molecular weight using Mark-Houwink equation. (author)

  20. Proteomic-Biostatistic Integrated Approach for Finding the Underlying Molecular Determinants of Hypertension in Human Plasma.

    Science.gov (United States)

    Gajjala, Prathibha R; Jankowski, Vera; Heinze, Georg; Bilo, Grzegorz; Zanchetti, Alberto; Noels, Heidi; Liehn, Elisa; Perco, Paul; Schulz, Anna; Delles, Christian; Kork, Felix; Biessen, Erik; Narkiewicz, Krzysztof; Kawecka-Jaszcz, Kalina; Floege, Juergen; Soranna, Davide; Zidek, Walter; Jankowski, Joachim

    2017-08-01

    Despite advancements in lowering blood pressure, the best approach to lower it remains controversial because of the lack of information on the molecular basis of hypertension. We, therefore, performed plasma proteomics of plasma from patients with hypertension to identify molecular determinants detectable in these subjects but not in controls and vice versa. Plasma samples from hypertensive subjects (cases; n=118) and controls (n=85) from the InGenious HyperCare cohort were used for this study and performed mass spectrometric analysis. Using biostatistical methods, plasma peptides specific for hypertension were identified, and a model was developed using least absolute shrinkage and selection operator logistic regression. The underlying peptides were identified and sequenced off-line using matrix-assisted laser desorption ionization orbitrap mass spectrometry. By comparison of the molecular composition of the plasma samples, 27 molecular determinants were identified differently expressed in cases from controls. Seventy percent of the molecular determinants selected were found to occur less likely in hypertensive patients. In cross-validation, the overall R 2 was 0.434, and the area under the curve was 0.891 with 95% confidence interval 0.8482 to 0.9349, P hypertensive patients were found to be -2.007±0.3568 and 3.383±0.2643, respectively, P hypertensives and normotensives. The identified molecular determinants may be the starting point for further studies to clarify the molecular causes of hypertension. © 2017 American Heart Association, Inc.

  1. 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.

  2. Brane orbits

    CERN Document Server

    Bergshoeff, Eric A; Riccioni, Fabio

    2012-01-01

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

  3. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.

    Science.gov (United States)

    Bultinck, Patrick; Van Neck, Dimitri; Acke, Guillaume; Ayers, Paul W

    2012-02-21

    The Fukui function is considered as the diagonal element of the Fukui matrix in position space, where the Fukui matrix is the derivative of the one particle density matrix (1DM) with respect to the number of electrons. Diagonalization of the Fukui matrix, expressed in an orthogonal orbital basis, explains why regions in space with negative Fukui functions exist. Using a test set of molecules, electron correlation is found to have a remarkable effect on the eigenvalues of the Fukui matrix. The Fukui matrices at the independent electron model level are mathematically proven to always have an eigenvalue equal to exactly unity while the rest of the eigenvalues possibly differ from zero but sum to zero. The loss of idempotency of the 1DM at correlated levels of theory causes the loss of these properties. The influence of electron correlation is examined in detail and the frontier molecular orbital concept is extended to correlated levels of theory by defining it as the eigenvector of the Fukui matrix with the largest eigenvalue. The effect of degeneracy on the Fukui matrix is examined in detail, revealing that this is another way by which the unity eigenvalue and perfect pairing of eigenvalues can disappear.

  4. 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).

  5. Application of the Fenske-Hall molecular orbital method to the calculation of 11B NMR chemical shifts. Antipodal substituent effects in deltahedral clusters

    International Nuclear Information System (INIS)

    Fehlner, T.P.; Czech, P.T.; Fenske, R.F.

    1990-01-01

    Utilizing Fenske-Hall wave functions and eigenvalues combined with the Ramsey sum over states (SOS) approximation, it is demonstrated that the sign and magnitude of the paramagnetic contribution to the shielding correlates well with the observed 11 B chemical shifts of a substantial variety of boron- and metal-containing compounds. Analysis of the molecular orbital (MO) contributions in the SOS approximation leads to an explanation of the large downfield shifts associated with metal-rich metallaboranes. A similar analysis demonstrates the importance of selected cluster occupied and unoccupied MO's in explaining both exo-cage substituent effects in which the antipodal boron resonance is shifted upfield and endo-cage substituent effects (interchange of isolobal fragments within the cage framework) in which the antipodal boron resonance is shifted downfield. Exo- and endo-cage substitution perturbs these MO's in an understandable fashion, leading to an internally consistent explanation of the observed chemical shift changes. 36 refs., 8 figs., 4 tabs

  6. Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity

    International Nuclear Information System (INIS)

    Yamamoto, S.; Yamaguchi, K.; Nasu, K.

    1990-01-01

    Ab initio molecular-orbital calculations for CuO 6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-T c superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the A g state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-T c superconductivity

  7. Structural characterization of MAO and related aluminum complexes. 1. Solid-state (27)Al NMR with comparison to EFG tensors from ab initio molecular orbital calculations.

    Science.gov (United States)

    Bryant, P L; Harwell, C R; Mrse, A A; Emery, E F; Gan, Z; Caldwell, T; Reyes, A P; Kuhns, P; Hoyt, D W; Simeral, L S; Hall, R W; Butler, L G

    2001-12-05

    Experimental and ab initio molecular orbital techniques are developed for study of aluminum species with large quadrupole coupling constants to test structural models for methylaluminoxanes (MAO). The techniques are applied to nitrogen- and oxygen-containing complexes of aluminum and to solid MAO isolated from active commercial MAO preparations. (Aminato)- and (propanolato)aluminum clusters with 3-, 4-, and 6-coordinate aluminum sites are studied with three (27)Al NMR techniques optimized for large (27)Al quadrupole coupling constants: field-swept, frequency-stepped, and high-field MAS NMR. Four-membered (aminato)aluminum complexes with AlN(4) coordination yield slightly smaller C(q) values than similar AlN(2)C(2) sites: 12.2 vs 15.8 MHz. Planar 3-coordinate AlN(2)C sites have the largest C(q) values, 37 MHz. In all cases, molecular orbital calculations of the electric field gradient tensors yields C(q) and eta values that match with experiment, even for a large hexameric (aminato)aluminum cage. A D(3d) symmetry hexaaluminum oxane cluster, postulated as a model for MAO, yields a calculated C(q) of -23.7 MHz, eta = 0.7474, and predicts a spectrum that is too broad to match the field-swept NMR of methylaluminoxane, which shows at least three sites, all with C(q) values greater than 15 MHz but less than 21 MHz. Thus, the proposed hexaaluminum cluster, with its strained four-membered rings, is not a major component of MAO. However, calculations for dimers of the cage complex, either edge-bridged or face-bridged, show a much closer match to experiment. Also, MAO preparations differ, with a gel form of MAO having significantly larger (27)Al C(q) values than a nongel form, a conclusion reached on the basis of (27)Al NMR line widths in field-swept NMR spectra acquired from 13 to 24 T.

  8. Model-independent and fast determination of optical functions in storage rings via multiturn and closed-orbit data

    Directory of Open Access Journals (Sweden)

    Bernard Riemann

    2011-06-01

    Full Text Available Multiturn (or turn-by-turn data acquisition has proven to be a new source of direct measurements for Twiss parameters in storage rings. On the other hand, closed-orbit measurements are a long-known tool for analyzing closed-orbit perturbations with conventional beam position monitor (BPM systems and are necessarily available at every storage ring. This paper aims at combining the advantages of multiturn measurements and closed-orbit data. We show that only two multiturn BPMs and four correctors in one localized drift space in the storage ring (diagnostic drift are sufficient for model-independent and absolute measuring of β and φ functions at all BPMs, including the conventional ones, instead of requiring all BPMs being equipped with multiturn electronics.

  9. Model-independent and fast determination of optical functions in storage rings via multiturn and closed-orbit data

    Science.gov (United States)

    Riemann, Bernard; Grete, Patrick; Weis, Thomas

    2011-06-01

    Multiturn (or turn-by-turn) data acquisition has proven to be a new source of direct measurements for Twiss parameters in storage rings. On the other hand, closed-orbit measurements are a long-known tool for analyzing closed-orbit perturbations with conventional beam position monitor (BPM) systems and are necessarily available at every storage ring. This paper aims at combining the advantages of multiturn measurements and closed-orbit data. We show that only two multiturn BPMs and four correctors in one localized drift space in the storage ring (diagnostic drift) are sufficient for model-independent and absolute measuring of β and φ functions at all BPMs, including the conventional ones, instead of requiring all BPMs being equipped with multiturn electronics.

  10. Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles

    Science.gov (United States)

    Petrini, Paula A.; Silva, Ricardo M. L.; de Oliveira, Rafael F.; Merces, Leandro; Bof Bufon, Carlos C.

    2018-06-01

    Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into devices. Typically, the molecular electronic properties are investigated using sophisticated techniques incompatible with a practical device technology, such as the scanning tunneling microscopy. The incorporation of molecular materials in devices is not a trivial task as the typical dimensions of electrical contacts are much larger than the molecular ones. To tackle this issue, we report on hybrid capacitors using mechanically-compliant nanomembranes to encapsulate ultrathin molecular ensembles for the investigation of molecular dielectric properties. As the prototype material, copper (II) phthalocyanine (CuPc) has been chosen as information on its dielectric constant (k CuPc) at the molecular scale is missing. Here, hybrid nanomembrane-based capacitors containing metallic nanomembranes, insulating Al2O3 layers, and the CuPc molecular ensembles have been fabricated and evaluated. The Al2O3 is used to prevent short circuits through the capacitor plates as the molecular layer is considerably thin (electrical measurements of devices with molecular layers of different thicknesses, the CuPc dielectric constant has been reliably determined (k CuPc = 4.5 ± 0.5). These values suggest a mild contribution of the molecular orientation on the CuPc dielectric properties. The reported nanomembrane-based capacitor is a viable strategy for the dielectric characterization of ultrathin molecular ensembles integrated into a practical, real device technology.

  11. Hybrid nanomembrane-based capacitors for the determination of the dielectric constant of semiconducting molecular ensembles.

    Science.gov (United States)

    Petrini, Paula Andreia; Lopes da Silva, Ricardo Magno; de Oliveira, Rafael Furlan; Merces, Leandro; Bufon, Carlos César Bof

    2018-04-06

    Considerable advances in the field of molecular electronics have been achieved over the recent years. One persistent challenge, however, is the exploitation of the electronic properties of molecules fully integrated into devices. Typically, the molecular electronic properties are investigated using sophisticated techniques incompatible with a practical device technology, such as the scanning tunneling microscope (STM). The incorporation of molecular materials in devices is not a trivial task since the typical dimensions of electrical contacts are much larger than the molecular ones. To tackle this issue, we report on hybrid capacitors using mechanically-compliant nanomembranes to encapsulate ultrathin molecular ensembles for the investigation of molecular dielectric properties. As the prototype material, copper (II) phthalocyanine (CuPc) has been chosen as information on its dielectric constant (kCuPc) at the molecular scale is missing. Here, hybrid nanomembrane-based capacitors containing metallic nanomembranes, insulating Al2O3 layers, and the CuPc molecular ensemble have been fabricated and evaluated. The Al2O3 is used to prevent short circuits through the capacitor plates as the molecular layer is considerably thin (< 30 nm). From the electrical measurements of devices with molecular layers of different thicknesses, the CuPc dielectric constant has been reliably determined (kCuPc = 4.5 ± 0.5). These values suggest a mild contribution of molecular orientation in the CuPc dielectric properties. The reported nanomembrane-based capacitor is a viable strategy for the dielectric characterization of ultrathin molecular ensembles integrated into a practical, real device technology. © 2018 IOP Publishing Ltd.

  12. Molecular orbital (SCF-X-α-SW) theory of Fe2+-Mn3+, Fe3+-Mn2+, and Fe3+-Mn3+ charge transfer and magnetic exchange in oxides and silicates

    Science.gov (United States)

    Sherman, David M.

    1990-01-01

    Metal-metal charge-transfer and magnetic exchange interactions have important effects on the optical spectra, crystal chemistry, and physics of minerals. Previous molecular orbital calculations have provided insight on the nature of Fe2+-Fe3+ and Fe2+-Ti4+ charge-transfer transitions in oxides and silicates. In this work, spin-unrestricted molecular orbital calculations on (FeMnO10) clusters are used to study the nature of magnetic exchange and electron delocalization (charge transfer) associated with Fe3+-Mn2+, Fe3+-Mn3+, and Fe2+-Mn3+ interactions in oxides and silicates. 

  13. Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

    Science.gov (United States)

    Mewes, Stefanie A; Plasser, Felix; Dreuw, Andreas

    2017-03-16

    The exciton size of the lowest singlet excited state in a diverse set of organic π-conjugated polymers is studied and found to be a universal, system-independent quantity of approximately 7 Å in the single-chain picture. With time-dependent density functional theory (TDDFT), its value as well as the overall description of the exciton is almost exclusively governed by the amount of nonlocal orbital exchange. This is traced back to the lack of the Coulomb attraction between the electron and hole quasiparticles in pure TDDFT, which is reintroduced only with the admixture of nonlocal orbital exchange.

  14. Determination of viscosity-average molecular weight of chitosan using intrinsic viscosity measurement

    International Nuclear Information System (INIS)

    Norzita Yacob; Norhashidah Talip; Maznah Mahmud; Nurul Aizam Idayu Mat Sani; Nor Akma Samsuddin; Norafifah Ahmad Fabillah

    2013-01-01

    Determination of molecular weight by intrinsic viscosity measurement is a simple method for characterization of chitosan. To study the effect of radiation on molecular weight, chitosan was first irradiated using electron beam at different doses prior to measurement. Different concentrations of chitosan were prepared and measurement was done at room temperature. The flow time data was used to calculate the intrinsic viscosity by extrapolating the reduced viscosity to zero concentration. The value of intrinsic viscosity was then recalculated into the viscosity-average molecular weight using Mark-Houwink equation. (Author)

  15. Simultaneous all-optical determination of molecular concentration and extinction coefficient.

    Science.gov (United States)

    Cho, Byungmoon; Tiwari, Vivek; Jonas, David M

    2013-06-04

    Absolute molecular number concentration and extinction coefficient are simultaneously determined from linear and nonlinear spectroscopic measurements. This method is based on measurements of absolute femtosecond pump-probe signals. Accounting for pulse propagation, we present a closed form expression for molecular number concentration in terms of absorbance, fluorescence, absolute pump-probe signal, and laser pulse parameters (pulse energy, spectrum, and spatial intensity profile); all quantities are measured optically. As in gravimetric and coulometric determinations of concentration, no standard samples are needed for calibration. The extinction coefficient can then be determined from the absorbance spectrum and the concentration. For fluorescein in basic methanol, the optically determined molar concentrations and extinction coefficients match gravimetric determinations to within 10% for concentrations from 0.032 to 0.540 mM, corresponding to absorbance from 0.06 to 1. In principle, this photonumeric method is extensible to transient chemical species for which other methods are not available.

  16. Molecular weight determination of bisbenzyl-isoquinoline alkaloids by 252Cf-plasma desorption mass spectrometer

    International Nuclear Information System (INIS)

    Kohno, Hiroyuki; Tatsunami, Shinobu; Hiroi, Tomoko; Kouyama, Hiroshi; Taniguchi, Masashi; Yago, Nagasumi; Nakamura, Iwao

    1995-01-01

    Bisbenzylisoquinoline alkaloids of Stephania cepharantha have been used for various clinical purposes and recently reevaluated as stimulators of interleukin secretion in tissues. We analyzed molecular stuctures of bisbenzylisoquinoline alkaloids by determining their molecular weights using the 252 Cf-plasma desorption mass spectrometry (PDMS). The spectra were accumulated for 500 000 fission events. The acceleration voltage used here was 15 kV. Samples were analyzed using nitrocellulose-coated sample targets. Of the 5 alkaloids studied here, cepharanthine gave a main peak of molecular weight of 606.1 for the theoretical molecular weight of 606.7. The other minor peaks were considered to be demethylated fragment ions. 252 Cf-PDMS should be quite useful in studying structure, metabolism and pharmacokinetics of various drugs with extremely low coefficients of variation. (author)

  17. On experimental determination of characteristics of nuclear fusion reactions from mu-molecular resonance states

    International Nuclear Information System (INIS)

    Bystritskij, V.M.; Pen'kov, F.M.

    1997-01-01

    Charge-nonsymmetrical deuterium-helium muon complexes (dμHe) are studied. A method is proposed for experimentally determining the rates of nuclear fusion reactions in dμHe molecules in the J=1 and J=0 states (J is the orbital moment of the system) and the partial rates for radiative decay of these complexes in these states. Experiments are supposed to be carried out at meson factories with gaseous and cryogenic targets filled with a mixture of deuterium and helium

  18. Quantitative Determination of Organic Semiconductor Microstructure from the Molecular to Device Scale

    KAUST Repository

    Rivnay, Jonathan

    2012-10-10

    A study was conducted to demonstrate quantitative determination of organic semiconductor microstructure from the molecular to device scale. The quantitative determination of organic semiconductor microstructure from the molecular to device scale was key to obtaining precise description of the molecular structure and microstructure of the materials of interest. This information combined with electrical characterization and modeling allowed for the establishment of general design rules to guide future rational design of materials and devices. Investigations revealed that a number and variety of defects were the largest contributors to the existence of disorder within a lattice, as organic semiconductor crystals were dominated by weak van der Waals bonding. Crystallite size, texture, and variations in structure due to spatial confinement and interfaces were also found to be relevant for transport of free charge carriers and bound excitonic species over distances that were important for device operation.

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  20. Adhesives, fillers & potting compounds: Special report molecular weight determinations of dimethypolysiloxane polymers

    Energy Technology Data Exchange (ETDEWEB)

    Luthey, Z.A.

    1968-09-03

    Using a Mechrolab Vapor Phase Osmometer and a Hallikainen Automatic Membrane Osmometer the number-average molecular weight of two samples of dimethylpolysiloxane - 2300 and 8000 cstk - as well as samples made by mixing the two previously mentioned materials were determined.

  1. Molecular effects in the neutrino mass determination from beta-decay of the tritium molecule

    International Nuclear Information System (INIS)

    Fackler, O.; Jeziorski, B.; Kolos, W.; Szalewicz, K.; Monkhorst, H.J.; Mugge, M.

    1986-03-01

    Molecular final state energies and transition probabilities have been computed for beta-decay of the tritium molecule. The results are of sufficient accuracy to make a determination of the electron neutrino rest mass with an error not exceeding a few tenths of an electron volt. Effects of approximate models of tritium beta-decay on the neutrino mass determination are discussed. 14 refs., 3 figs., 1 tab

  2. Determination of the spin orbit coupling and crystal field splitting in wurtzite InP by polarization resolved photoluminescence

    Science.gov (United States)

    Chauvin, Nicolas; Mavel, Amaury; Jaffal, Ali; Patriarche, Gilles; Gendry, Michel

    2018-02-01

    Excitation photoluminescence spectroscopy is usually used to extract the crystal field splitting (ΔCR) and spin orbit coupling (ΔSO) parameters of wurtzite (Wz) InP nanowires (NWs). However, the equations expressing the valence band splitting are symmetric with respect to these two parameters, and a choice ΔCR > ΔSO or ΔCR InP NWs grown on silicon. The experimental results combined with a theoretical model and finite difference time domain calculations allow us to conclude that ΔCR > ΔSO in Wz InP.

  3. Conjugate gradient determination of optimal plane changes for a class of three-impulse transfers between noncoplanar circular orbits

    Science.gov (United States)

    Burrows, R. R.

    1972-01-01

    A particular type of three-impulse transfer between two circular orbits is analyzed. The possibility of three plane changes is recognized, and the problem is to optimally distribute these plane changes to minimize the sum of the individual impulses. Numerical difficulties and their solution are discussed. Numerical results obtained from a conjugate gradient technique are presented for both the case where the individual plane changes are unconstrained and for the case where they are constrained. Possibly not unexpectedly, multiple minima are found. The techniques presented could be extended to the finite burn case, but primarily the contents are addressed to preliminary mission design and vehicle sizing.

  4. 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

  5. Variable contact gap single-molecule conductance determination for a series of conjugated molecular bridges

    DEFF Research Database (Denmark)

    Haiss, W.; Wang, Christian; Jitchati, R.

    2008-01-01

    It is now becoming clear that the characteristics of the whole junction are important in determining the conductance of single molecules bound between two metal contacts. This paper shows through measurements on a series of seven conjugated molecular bridges that contact separation is an importan...... that conductance increases rather dramatically at higher tilt angle away from the normal for conformationally rigid molecular wires and that this increase in conductance arises from increased electronic coupling between the molecular bridge and the gold contacts.......It is now becoming clear that the characteristics of the whole junction are important in determining the conductance of single molecules bound between two metal contacts. This paper shows through measurements on a series of seven conjugated molecular bridges that contact separation is an important......-distance curves and knowledge of the terminal to terminal length of the molecular wire. The contact gap separation dependence is interpreted as arising from tilting of these molecules in the junction and this model is underpinned by ab initio transport computations. In this respect we make the general observation...

  6. Incorporation of star measurements for the determination of orbit and attitude parameters of a geosynchronous satellite: An iterative application of linear regression

    Science.gov (United States)

    Phillips, D.

    1980-01-01

    Currently on NOAA/NESS's VIRGS system at the World Weather Building star images are being ingested on a daily basis. The image coordinates of the star locations are measured and stored. Subsequently, the information is used to determine the attitude, the misalignment angles between the spin axis and the principal axis of the satellite, and the precession rate and direction. This is done for both the 'East' and 'West' operational geosynchronous satellites. This orientation information is then combined with image measurements of earth based landmarks to determine the orbit of each satellite. The method for determining the orbit is simple. For each landmark measurement one determines a nominal position vector for the satellite by extending a ray from the landmark's position towards the satellite and intersecting the ray with a sphere with center coinciding with the Earth's center and with radius equal to the nominal height for a geosynchronous satellite. The apparent motion of the satellite around the Earth's center is then approximated with a Keplerian model. In turn the variations of the satellite's height, as a function of time found by using this model, are used to redetermine the successive satellite positions by again using the Earth based landmark measurements and intersecting rays from these landmarks with the newly determined spheres. This process is performed iteratively until convergence is achieved. Only three iterations are required.

  7. Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

    Science.gov (United States)

    Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

    1997-09-01

    In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

  8. Thermochemistry of the reactions of PH +2 ( 1A 1) and PH +2 ( 3B 1) with CO. A G2 molecular orbital study

    Science.gov (United States)

    Esseffar, M.; Luna, A.; Mó, O.; Yáñez, M.

    1994-06-01

    The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to study the potential energy surfaces corresponding to gas phase reactions between PH +2 singlet and triplet state cations with carbon monoxide. Important differences between singlets and triplets, both regarding their bonding and their stabilities have been found. The most outstanding result is that, although the first 3B 1 excited state of PH +2 is only about 20 kcal/mol above the 1A 1 ground state, the singlet global minimum of the [H 2, P, C, O] + potential energy surface lies 61 kcal/mol below the triplet global minimum. This is so because, in general, triplet state cations are ion—dipole complexes, while the singlets are covalently bound species. In agreement with experimental evidence, only the formation of the adduct is exothermic, while all processes yielding PO or PC containing species as well as the proton transfer reaction, are strongly endothermic. Estimates of the heats of formation of H 2PO + and HCP species are given.

  9. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Y.; Lu, Y.H.; Wang, X.D.; Cao, Q.P.; Zhang, D.X.; Jiang, J.Z.

    2014-01-01

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al 2 Cu and Al 2 Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al 2 Cu and Al 2 Au

  10. A full-potential linear-muffin-tin-orbital molecular-dynamics study of B{sub 7}, B{sub 10} and B{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Cao Peilin Cao; Zhao Wei; Li Baoxing; Song Bin; Zhou Xuyan [Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang (China)

    2001-06-04

    The structures of B{sub 7}, B{sub 10} and B{sub 13} boron clusters are studied using the full-potential linear-muffin-tin-orbital molecular-dynamics method. Seven stable structures for B{sub 7} and fifteen for B{sub 10} have been obtained. C{sub 2h}-B{sub 10} is the most stable among the 15 structures, but C{sub 2v}-B{sub 10} is not stable. For B{sub 13}, three degenerate ground-state structures have been found. The potential surface near C{sub 2v}-B{sub 7} (ground state) and D{sub 6h}-B{sub 7} is very flat. As a fundamental unit in constructing bigger clusters, C{sub 2v}-B{sub 7} will change its form easily. The most stable structures for B{sub 7}, B{sub 10} and B{sub 13} clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the 'Aufbau principle'. (author)

  11. 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.

  12. Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

    Science.gov (United States)

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2014-11-11

    The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

  13. Molecular imprinting-chemiluminescence determination of trimethoprim using trimethoprim-imprinted polymer as recognition material.

    Science.gov (United States)

    He, Yunhua; Lu, Jiuru; Liu, Mei; Du, Jianxiu

    2005-07-01

    A new molecular imprinting-chemiluminescence method for the determination of trimethoprim was developed, in which trimethoprim-imprinted polymer was used as the molecular recognition material and the CL reaction of trimethoprim with potassium permanganate in acidic medium was used as the detection system. The CL intensity responds linearly to the concentration of trimethoprim within the 5.0 x 10(-8)-5.0 x 10(-6) g mL(-1) range (r= 0.9983) with a detection limit of 2 x 10(-8) g mL(-1). The relative standard deviation for the determination of 1.0 x 10(-7) g mL(-1) trimethoprim solutions is 4.8% (n= 9). The method has been applied to the determination of trimethoprim in pharmaceutical preparations and body fluids, and satisfactory results were obtained.

  14. [Orbital inflammation].

    Science.gov (United States)

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

    2014-12-01

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

  15. The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

    Directory of Open Access Journals (Sweden)

    Der-you Kao

    2017-10-01

    Full Text Available Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional formalism to a simple tetra-coordinated Fe(II-porphyrin molecule and show that the energetic orderings of the S = 1 and S = 2 spin states are changed qualitatively relative to the results of Generalized Gradient Approximation (developed by Perdew, Burke, and Ernzerhof, PBE-GGA and Local Density Approximation (developed by Perdew and Wang, PW92-LDA. Because the energetics, associated with changes in total spin, are small, we have also calculated the second-order spin–orbit energies and the zero-point vibrational energies to determine whether such corrections could be important in metal-substituted porphins. Our results find that the size of the spin–orbit and vibrational corrections to the energy orderings are small compared to the changes due to the self-interaction correction. Spin dependencies in the Infrared (IR/Raman spectra and the zero-field splittings are provided as a possible means for identifying the spin in porphyrins containing Fe(II.

  16. A Comprehensive Experiment for Molecular Biology: Determination of Single Nucleotide Polymorphism in Human REV3 Gene Using PCR-RFLP

    Science.gov (United States)

    Zhang, Xu; Shao, Meng; Gao, Lu; Zhao, Yuanyuan; Sun, Zixuan; Zhou, Liping; Yan, Yongmin; Shao, Qixiang; Xu, Wenrong; Qian, Hui

    2017-01-01

    Laboratory exercise is helpful for medical students to understand the basic principles of molecular biology and to learn about the practical applications of molecular biology. We have designed a lab course on molecular biology about the determination of single nucleotide polymorphism (SNP) in human REV3 gene, the product of which is a subunit of…

  17. Frontier orbital engineering of photo-hydrogen-evolving molecular devices: a clear relationship between the H2-evolving activity and the energy level of the LUMO.

    Science.gov (United States)

    Masaoka, Shigeyuki; Mukawa, Yuichiro; Sakai, Ken

    2010-07-07

    Two new Ru(II)Pt(II) dimers, [Ru(bpy)(2)(mu-L2)PtCl(2)](2+) (5) and [Ru(bpy)(2)(mu-L3)PtCl(2)](2+) (6), were synthesized and characterized, and their electrochemical and spectroscopic properties together with their photo-hydrogen-evolving activities were evaluated (bpy = 2,2'-bypridine; L2 = 4'-[1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid ethyl ester; L3 = 4'-methyl-[2,2']bipyridinyl-4-carboxylic acid [1,10]phenanthrolin-5-ylamide). The structures of 5 and 6 are basically identical with that of the first active model of a photo-hydrogen-evolving molecular device developed in our group, [Ru(bpy)(2)(mu-L1)PtCl(2)](2+) (4) (L1 = 4'-([1,10]phenanthrolin-5-ylcarbamoyl)-[2,2']bipyridinyl-4-carboxylic acid), except for the difference in the substituent group at the 4-position of the bpy moiety bound to Pt(II) (-COOH for 4; -COOEt for 5; -CH(3) for 6). Electrochemical studies revealed that the first reduction potential of 5 (E(1/2) = -1.23 V) is nearly consistent with that of 4 (E(1/2) = -1.20 V) but is more positive than that of 6 (E(1/2) = -1.39 V), where the first reduction is associated with the reduction of the bpy moiety bound to Pt(II), consistent with a general tendency that the first reduction of bpy shows an anodic shift upon introduction of electron-withdrawing group. Density functional theory (DFT) calculations for 5 and 6 also show that the lowest unoccupied molecular orbital (LUMO) corresponds to the pi* orbital of the bpy moiety bound to Pt(II) for all the Ru(II)Pt(II) dimers, and the energy level of the LUMO of 6 is destabilized compared with those of 4 and 5, consistent with the results of the electrochemical studies. The photochemical hydrogen evolution from water driven by 4-6 in the presence a sacrificial electron donor (EDTA) was investigated. 5 was found to be active as an H(2)-evolving catalyst, while 6 shows no activity at all. However, 6 was found to drive photochemical H(2) evolution in the presence of both EDTA and

  18. Peripheral orbit model

    CERN Document Server

    Hara, Yasuo

    1975-01-01

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

  19. A COMPARISON OF METHODS FOR DETERMINING THE MOLECULAR CONTENT OF MODEL GALAXIES

    International Nuclear Information System (INIS)

    Krumholz, Mark R.; Gnedin, Nickolay Y.

    2011-01-01

    Recent observations indicate that star formation occurs only in the molecular phase of a galaxy's interstellar medium. A realistic treatment of star formation in simulations and analytic models of galaxies therefore requires that one determine where the transition from the atomic to molecular gas occurs. In this paper, we compare two methods for making this determination in cosmological simulations where the internal structures of molecular clouds are unresolved: a complex time-dependent chemistry network coupled to a radiative transfer calculation of the dissociating ultraviolet (UV) radiation field and a simple time-independent analytic approximation. We show that these two methods produce excellent agreement at all metallicities ∼>10 -2 of the Milky Way value across a very wide range of UV fields. At lower metallicities the agreement is worse, likely because time-dependent effects become important; however, there are no observational calibrations of molecular gas content at such low metallicities, so it is unclear if either method is accurate. The comparison suggests that, in many but not all applications, the analytic approximation provides a viable and nearly cost-free alternative to full time-dependent chemistry and radiative transfer.

  20. Ultrafast molecular imaging by laser-induced electron diffraction

    International Nuclear Information System (INIS)

    Peters, M.; Nguyen-Dang, T. T.; Cornaggia, C.; Saugout, S.; Charron, E.; Keller, A.; Atabek, O.

    2011-01-01

    We address the feasibility of imaging geometric and orbital structures of a polyatomic molecule on an attosecond time scale using the laser-induced electron diffraction (LIED) technique. We present numerical results for the highest molecular orbitals of the CO 2 molecule excited by a near-infrared few-cycle laser pulse. The molecular geometry (bond lengths) is determined within 3% of accuracy from a diffraction pattern which also reflects the nodal properties of the initial molecular orbital. Robustness of the structure determination is discussed with respect to vibrational and rotational motions with a complete interpretation of the laser-induced mechanisms.

  1. Update on orbital reconstruction.

    Science.gov (United States)

    Chen, Chien-Tzung; Chen, Yu-Ray

    2010-08-01

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

  2. Size and number of DNA molecules from Chinese hamster ovary cells determined by molecular autoradiography

    International Nuclear Information System (INIS)

    Todd, M.B.

    1980-06-01

    A new method for visualization of separable subunits of DNA is described. Autoradiography of tritium-labeled DNA from one or a few nuclei, lysed with detergent, moderate salt, and proteases, and gently deposited on a filter, allows determination of subunit molecular weight, size distribution, number per nucleus, and organization. The shape of the size distribution of CHO subunit images is similar to that of CHO mitotic chromosomes, and the numbers of subunits per nucleus supports a model of eight subunits per chromosome

  3. Molecular assays for determining Mycobacterium leprae viability in tissues of experimentally infected mice.

    Science.gov (United States)

    Davis, Grace L; Ray, Nashone A; Lahiri, Ramanuj; Gillis, Thomas P; Krahenbuhl, James L; Williams, Diana L; Adams, Linda B

    2013-01-01

    The inability of Mycobacterium leprae to grow on axenic media has necessitated specialized techniques in order to determine viability of this organism. The purpose of this study was to develop a simple and sensitive molecular assay for determining M. leprae viability directly from infected tissues. Two M. leprae-specific quantitative reverse transcription PCR (qRT-PCR) assays based on the expression levels of esxA, encoding the ESAT-6 protein, and hsp18, encoding the heat shock 18 kDa protein, were developed and tested using infected footpad (FP) tissues of both immunocompetent and immunocompromised (athymic nu/nu) mice. In addition, the ability of these assays to detect the effects of anti-leprosy drug treatment on M. leprae viability was determined using rifampin and rifapentine, each at 10 mg/kg for 1, 5, or 20 daily doses, in the athymic nu/nu FP model. Molecular enumeration (RLEP PCR) and viability determinations (qRT-PCR) were performed via Taqman methodology on DNA and RNA, respectively, purified from ethanol-fixed FP tissue and compared with conventional enumeration (microscopic counting of acid fast bacilli) and viability assays (radiorespirometry, viability staining) which utilized bacilli freshly harvested from the contralateral FP. Both molecular and conventional assays demonstrated growth and high viability of M. leprae in nu/nu FPs over a 4 month infection period. In contrast, viability was markedly decreased by 8 weeks in immunocompetent mice. Rifapentine significantly reduced bacterial viability after 5 treatments, whereas rifampin required up to 20 treatments for the same efficacy. Neither drug was effective after a single treatment. In addition, host gene expression was monitored with the same RNA preparations. hsp18 and esxA qRT-PCR are sensitive molecular indicators, reliably detecting viability of M. leprae in tissues without the need for bacterial isolation or immediate processing, making these assays applicable for in vivo drug screening and

  4. Molecular orbital theory. Spinor representation

    International Nuclear Information System (INIS)

    Aono, Shigeyuki

    2003-01-01

    The algebra representing electron is spinor. The many electron problem is investigated with the Nambu 2x2 spinor. Operators then are expressed 2x2 matrices. The electron-electron interaction is decomposed into couplings between various electron densities by using the Pauli spin matrices. The diagonal ones of them refer to the direct and exchange interactions and the off-diagonal terms to those for superconducting. The Roothaan theory is rewritten. The approximation beyond the Hartree-Fock is discussed. (author)

  5. The 'Outcome Reporting in Brief Intervention Trials: Alcohol' (ORBITAL) framework: protocol to determine a core outcome set for efficacy and effectiveness trials of alcohol screening and brief intervention.

    Science.gov (United States)

    Shorter, G W; Heather, N; Bray, Jeremy W; Giles, E L; Holloway, A; Barbosa, C; Berman, A H; O'Donnell, A J; Clarke, M; Stockdale, K J; Newbury-Birch, D

    2017-12-22

    The evidence base to assess the efficacy and effectiveness of alcohol brief interventions (ABI) is weakened by variation in the outcomes measured and by inconsistent reporting. The 'Outcome Reporting in Brief Intervention Trials: Alcohol' (ORBITAL) project aims to develop a core outcome set (COS) and reporting guidance for its use in future trials of ABI in a range of settings. An international Special Interest Group was convened through INEBRIA (International Network on Brief Interventions for Alcohol and Other Drugs) to inform the development of a COS for trials of ABI. ORBITAL will incorporate a systematic review to map outcomes used in efficacy and effectiveness trials of ABI and their measurement properties, using the COnsensus-based Standards for the selection of health Measurement INstruments (COSMIN) criteria. This will support a multi-round Delphi study to prioritise outcomes. Delphi panellists will be drawn from a range of settings and stakeholder groups, and the Delphi study will also be used to determine if a single COS is relevant for all settings. A consensus meeting with key stakeholder representation will determine the final COS and associated guidance for its use in trials of ABI. ORBITAL will develop a COS for alcohol screening and brief intervention trials, with outcomes stratified into domains and guidance on outcome measurement instruments. The standardisation of ABI outcomes and their measurement will support the ongoing development of ABI studies and a systematic synthesis of emerging research findings. We will track the extent to which the COS delivers on this promise through an exploration of the use of the guidance in the decade following COS publication.

  6. Alternative method for the quantitative determination of Rashba- and Dresselhaus spin–orbit interaction using the magnetization

    International Nuclear Information System (INIS)

    Wilde, M A; Grundler, D

    2013-01-01

    The quantum oscillatory magnetization M of a two-dimensional electron system in a magnetic field B is found to provide quantitative information on both the Rashba- and Dresselhaus spin–orbit interaction (SOI). This is shown by first numerically solving the model Hamiltonian including the linear Rashba- and Dresselhaus SOI and the Zeeman term in particular in a doubly tilted magnetic field and second evaluating the intrinsically anisotropic magnetization for different directions of the in-plane magnetic field component. The amplitude of specific magnetic quantum oscillations in M(B) is found to be a direct measure of the SOI strength at fields B where SOI-induced Landau level anticrossings occur. The anisotropic M allows one to quantify the magnitude of both contributions as well as their relative sign. The influence of cubic Dresselhaus SOI on the results is discussed. We use realistic sample parameters and show that recently reported experimental techniques provide a sensitivity which allows for the detection of the predicted phenomena. (paper)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-09-15

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

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

    International Nuclear Information System (INIS)

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

    2003-01-01

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

  9. Study of the equation of state and determination of molecular parameters of some fluorinated gases

    International Nuclear Information System (INIS)

    Morizot, Pierre

    1972-01-01

    Volumetric and dielectric techniques are used to determine non-ideality and molar polarization of UF 6 , MoF 6 , WF 6 and ClF 3 . Comparisons are made between these dielectric non-ideality parameters and those obtained by MAGNUSON and volumetry method. It is demonstrated that dielectric non-ideality parameters are unsettled by an adsorption phenomena on the electrodes. The volumetric second virial coefficients are interpreted with known transport coefficients to determine molecular parameters of the three hexafluorides. Using viscosity data, the existence of a dimerization in the vapor of ClF 3 was demonstrated. Its effect on the observed second virial coefficient was evaluated. (author) [fr

  10. Corrigendum to ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; [J. Mol. Struct. 1137 (2017) 440-452

    Science.gov (United States)

    Sıdır, Yadigar Gülseven; Sıdır, İsa; Demiray, Ferhat

    2017-08-01

    The authors regret to inform that three references in the article titled ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; are not given in the manuscript. This is purely an oversight mistake. The references are as shown in this correction. The authors would like to apologize for any inconvenience caused.

  11. Accelerated testing for synchronous orbits

    Science.gov (United States)

    Mcdermott, P.

    1981-01-01

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

  12. Preoperative core needle biopsy is accurate in determining molecular subtypes in invasive breast cancer

    International Nuclear Information System (INIS)

    Chen, Xiaosong; Yuan, Ying; Fei, Xiaochun; Jin, Xiaolong; Shen, Kunwei; Sun, Long; Mao, Yan; Zhu, Siji; Wu, Jiayi; Huang, Ou; Li, Yafen; Chen, Weiguo; Wang, Jianhua

    2013-01-01

    Estrogen receptor (ER), progesterone receptor (PgR), HER2, and Ki67 have been increasingly evaluated by core needle biopsy (CNB) and are recommended for classifying breast cancer into molecular subtypes. However, the concordance rate between CNB and open excision biopsy (OEB) has not been well documented. Patients with paired CNB and OEB samples from Oct. 2009 to Feb. 2012 in Ruijin Hospital were included. ER, PgR, HER2, and Ki67 were determined by immunohistochemistry (IHC). Patients with HER2 IHC 2+ were further examined by FISH. Cutoff value for Ki67 high expression was 14%. Molecular subtypes were constructed as follows: Luminal A, Luminal B, Triple Negative, and HER2 positive. There were 298 invasive breast cancer patients analyzed. Concordance rates for ER, PgR, and HER2 were 93.6%, 85.9%, and 96.3%, respectively. Ki67 expression was slightly higher in OEB than in CNB samples (29.3% vs. 26.8%, P = 0.046). Good agreement (κ = 0.658) was demonstrated in evaluating molecular subtypes between CNB and OEB, with a concordance rate of 77.2%. We also used a different Ki67 cutoff value (20%) for determining Luminal A and B subtypes in HR (hormone receptor) +/HER2- diseases and the overall concordance rate was 79.2%. However, using a cut-point of Ki67 either 14% or 20% for both specimens, there will be about 14% of HR+/HER2- specimens that are called Luminal A on CNB and Luminal B on OEB. CNB was accurate in determining ER, PgR, and HER2 status as well as non-Luminal molecular subtypes in invasive breast cancer. Ki67 should be retested on OEB samples in HR+/HER2- patients to accurately distinguish Luminal A from B tumors

  13. a Chiral Tagging Strategy for Determining Absolute Configuration and Enantiomeric Excess by Molecular Rotational Spectroscopy

    Science.gov (United States)

    Evangelisti, Luca; Caminati, Walther; Patterson, David; Thomas, Javix; Xu, Yunjie; West, Channing; Pate, Brooks

    2017-06-01

    The introduction of three wave mixing rotational spectroscopy by Patterson, Schnell, and Doyle [1,2] has expanded applications of molecular rotational spectroscopy into the field of chiral analysis. Chiral analysis of a molecule is the quantitative measurement of the relative abundances of all stereoisomers of the molecule and these include both diastereomers (with distinct molecular rotational spectra) and enantiomers (with equivalent molecular rotational spectra). This work adapts a common strategy in chiral analysis of enantiomers to molecular rotational spectroscopy. A "chiral tag" is attached to the molecule of interest by making a weakly bound complex in a pulsed jet expansion. When this tag molecule is enantiopure, it will create diastereomeric complexes with the two enantiomers of the molecule being analyzed and these can be differentiated by molecule rotational spectroscopy. Identifying the structure of this complex, with knowledge of the absolute configuration of the tag, establishes the absolute configuration of the molecule of interest. Furthermore, the diastereomer complex spectra can be used to determine the enantiomeric excess of the sample. The ability to perform chiral analysis will be illustrated by a study of solketal using propylene oxide as the tag. The possibility of using current methods of quantum chemistry to assign a specific structure to the chiral tag complex will be discussed. Finally, chiral tag rotational spectroscopy offers a "gold standard" method for determining the absolute configuration of the molecule through determination of the substitution structure of the complex. When this measurement is possible, rotational spectroscopy can deliver a quantitative three dimensional structure of the molecule with correct stereochemistry as the analysis output. [1] David Patterson, Melanie Schnell, John M. Doyle, Nature 497, 475 (2013). [2] David Patterson, John M. Doyle, Phys. Rev. Lett. 111, 023008 (2013).

  14. Molecular species composition of plant cardiolipin determined by liquid chromatography mass spectrometry

    Science.gov (United States)

    Zhou, Yonghong; Peisker, Helga

    2016-01-01

    Cardiolipin (CL), an anionic phospholipid of the inner mitochondrial membrane, provides essential functions for stabilizing respiratory complexes and is involved in mitochondrial morphogenesis and programmed cell death in animals. The role of CL and its metabolism in plants are less well understood. The measurement of CL in plants, including its molecular species composition, is hampered by the fact that CL is of extremely low abundance, and that plants contain large amounts of interfering compounds including galactolipids, neutral lipids, and pigments. We used solid phase extraction by anion exchange chromatography to purify CL from crude plant lipid extracts. LC/MS was used to determine the content and molecular species composition of CL. Thus, up to 23 different molecular species of CL were detected in different plant species, including Arabidopsis, mung bean, spinach, barley, and tobacco. Similar to animals, plant CL is dominated by highly unsaturated species, mostly containing linoleic and linolenic acid. During phosphate deprivation or exposure to an extended dark period, the amount of CL decreased in Arabidopsis, accompanied with an increased degree in unsaturation. The mechanism of CL remodeling during stress, and the function of highly unsaturated CL molecular species, remains to be defined. PMID:27179363

  15. Control of radio degradation of natural polymers by measurement of viscosity and molecular weight determination

    International Nuclear Information System (INIS)

    Nabinger Machado, Patricia; Cerchietti, Maria Luciana; Mondino, Angel V.; Smolko, Eduardo E.

    2009-01-01

    Applications are now being made in various fields of oligosaccharides obtained by the depolymerization of large molecules such as natural alginates, carrageenan, pectin and chitosan. Find use in various disciplines such as crop production, sanitation, pharmacy, cosmetics, etc. Given the diversity of origins of these materials, almost all of marine origin, was the need for universal methods for recognition and composition, then the possible ways to get processed. A centralized program by the IAEA is promoting the use of ionizing radiation for these changes. This paper resents the calculations used to obtain the molecular weight of polysaccharides from determinations of viscosity. It has been found the molecular weight of sodium alginate and kappa-carrageenan irradiated with cobalt-60 gamma rays at doses between 2 and 35 kGy in solid state. We used a capillary Cannon Viscometer Ubbelohde-type and a protocol for standardized calculation procedure for this purpose. Were obtained reading times for passage through the capillary Viscometer, with various concentrations of polymer solutions of virgin material and the irradiated and from there calculated the relative viscosities, specific, inherent, reduced and intrinsic and then using the ratio of Mark-Houwink-SAKURADA calculate the viscosity average molecular weight of the different polymers. The changes found in the molecular weights by radio-depolymerization reach two orders of magnitude in some cases giving oligosaccharides of 8-12 monomer units. It is considered that this depolymerization method is effective and inexpensive compared to enzymatic or chemical methods. (author)

  16. COMET C/2011 W3 (LOVEJOY): ORBIT DETERMINATION, OUTBURSTS, DISINTEGRATION OF NUCLEUS, DUST-TAIL MORPHOLOGY, AND RELATIONSHIP TO NEW CLUSTER OF BRIGHT SUNGRAZERS

    Energy Technology Data Exchange (ETDEWEB)

    Sekanina, Zdenek; Chodas, Paul W., E-mail: Zdenek.Sekanina@jpl.nasa.gov, E-mail: Paul.W.Chodas@jpl.nasa.gov [Jet Propulsion Laboratory, California Institute of Technology, 4800 Oak Grove Drive, Pasadena, CA 91109 (United States)

    2012-10-01

    We describe the physical and orbital properties of C/2011 W3. After surviving perihelion passage, the comet was observed to undergo major physical changes. The permanent loss of the nuclear condensation and the formation of a narrow spine tail were observed first at Malargue, Argentina, on December 20 and then systematically at Siding Spring, Australia. The process of disintegration culminated with a terminal fragmentation event on December 17.6 UT. The postperihelion dust tail, observed for {approx}3 months, was the product of activity over <2 days. The nucleus' breakup and crumbling were probably caused by thermal stress due to the penetration of the intense heat pulse deep into the nucleus' interior after perihelion. The same mechanism may be responsible for cascading fragmentation of sungrazers at large heliocentric distances. The delayed response to the hostile environment in the solar corona is at odds with the rubble-pile model, since the residual mass of the nucleus, estimated at {approx}10{sup 12} g (equivalent to a sphere 150-200 m across) just before the terminal event, still possessed nontrivial cohesive strength. The high production rates of atomic oxygen, observed shortly after perihelion, are compatible with a subkilometer-sized nucleus. The spine tail-the product of the terminal fragmentation-was a synchronic feature, whose brightest part contained submillimeter-sized dust grains, released at velocities of up to 30 m s{sup -1}. The loss of the nuclear condensation prevented an accurate orbital-period determination by traditional techniques. Since the missing nucleus must have been located on the synchrone, whose orientation and sunward tip have been measured, we compute the astrometric positions of this missing nucleus as the coordinates of the points of intersection of the spine tail's axis with the lines of forced orbital-period variation, derived from the orbital solutions based on high-quality preperihelion astrometry from the

  17. COMET C/2011 W3 (LOVEJOY): ORBIT DETERMINATION, OUTBURSTS, DISINTEGRATION OF NUCLEUS, DUST-TAIL MORPHOLOGY, AND RELATIONSHIP TO NEW CLUSTER OF BRIGHT SUNGRAZERS

    International Nuclear Information System (INIS)

    Sekanina, Zdenek; Chodas, Paul W.

    2012-01-01

    We describe the physical and orbital properties of C/2011 W3. After surviving perihelion passage, the comet was observed to undergo major physical changes. The permanent loss of the nuclear condensation and the formation of a narrow spine tail were observed first at Malargue, Argentina, on December 20 and then systematically at Siding Spring, Australia. The process of disintegration culminated with a terminal fragmentation event on December 17.6 UT. The postperihelion dust tail, observed for ∼3 months, was the product of activity over 12 g (equivalent to a sphere 150-200 m across) just before the terminal event, still possessed nontrivial cohesive strength. The high production rates of atomic oxygen, observed shortly after perihelion, are compatible with a subkilometer-sized nucleus. The spine tail—the product of the terminal fragmentation—was a synchronic feature, whose brightest part contained submillimeter-sized dust grains, released at velocities of up to 30 m s –1 . The loss of the nuclear condensation prevented an accurate orbital-period determination by traditional techniques. Since the missing nucleus must have been located on the synchrone, whose orientation and sunward tip have been measured, we compute the astrometric positions of this missing nucleus as the coordinates of the points of intersection of the spine tail's axis with the lines of forced orbital-period variation, derived from the orbital solutions based on high-quality preperihelion astrometry from the ground. The resulting orbit gives 698 ± 2 yr for the osculating orbital period, showing that C/2011 W3 is the first member of the expected new, 21st-century cluster of bright Kreutz-system sungrazers, whose existence was predicted by these authors in 2007. From the spine tail's evolution, we determine that its measured tip, populated by dust particles 1-2 mm in diameter, receded antisunward from the computed position of the missing nucleus. The bizarre appearance of the comet's dust

  18. Determination and Quantification of Molecular Interactions in Protein Films: A Review

    Directory of Open Access Journals (Sweden)

    Felicia Hammann

    2014-12-01

    Full Text Available Protein based films are nowadays also prepared with the aim of replacing expensive, crude oil-based polymers as environmentally friendly and renewable alternatives. The protein structure determines the ability of protein chains to form intra- and intermolecular bonds, whereas the degree of cross-linking depends on the amino acid composition and molecular weight of the protein, besides the conditions used in film preparation and processing. The functionality varies significantly depending on the type of protein and affects the resulting film quality and properties. This paper reviews the methods used in examination of molecular interactions in protein films and discusses how these intermolecular interactions can be quantified. The qualitative determination methods can be distinguished by structural analysis of solutions (electrophoretic analysis, size exclusion chromatography and analysis of solid films (spectroscopy techniques, X-ray scattering methods. To quantify molecular interactions involved, two methods were found to be the most suitable: protein film swelling and solubility. The importance of non-covalent and covalent interactions in protein films can be investigated using different solvents. The research was focused on whey protein, whereas soy protein and wheat gluten were included as further examples of proteins.

  19. Determination and Quantification of Molecular Interactions in Protein Films: A Review.

    Science.gov (United States)

    Hammann, Felicia; Schmid, Markus

    2014-12-10

    Protein based films are nowadays also prepared with the aim of replacing expensive, crude oil-based polymers as environmentally friendly and renewable alternatives. The protein structure determines the ability of protein chains to form intra- and intermolecular bonds, whereas the degree of cross-linking depends on the amino acid composition and molecular weight of the protein, besides the conditions used in film preparation and processing. The functionality varies significantly depending on the type of protein and affects the resulting film quality and properties. This paper reviews the methods used in examination of molecular interactions in protein films and discusses how these intermolecular interactions can be quantified. The qualitative determination methods can be distinguished by structural analysis of solutions (electrophoretic analysis, size exclusion chromatography) and analysis of solid films (spectroscopy techniques, X-ray scattering methods). To quantify molecular interactions involved, two methods were found to be the most suitable: protein film swelling and solubility. The importance of non-covalent and covalent interactions in protein films can be investigated using different solvents. The research was focused on whey protein, whereas soy protein and wheat gluten were included as further examples of proteins.

  20. Antisymmetric Orbit Functions

    Directory of Open Access Journals (Sweden)

    Anatoliy Klimyk

    2007-02-01

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

  1. The place of molecular methods in the identification of dermatophytes and the determination of their feasibility

    Directory of Open Access Journals (Sweden)

    Fatma Bıyık

    2013-03-01

    Full Text Available Background and Design: Unlike opportunistic fungi, dermatophytes cannot be isolated on the conventional culture media in a few days. Their growing periods cover approximately two weeks in a suitable media and identification are made with conventional methods as typical macroscopic and microscopic appearance. However, successful results are not always obtained with the phenotypic features, and thus, diagnostic problems and delay in diagnosis and treatment may arise. For this reason, the methods based on nucleic acid amplification have been necessary. In this study, we aimed to identify 56 dermatophytes strains, which were identified by conventional methods, by molecular methods and to investigate the correlation between the two methods and to determine the usability of molecular methods in routine laboratories. Materials and Methods: Several clinical samples of 270 patients with suspected dermatophytoses (hair+scalp, skin and nail scrapings were examined by conventional methods; Sabouraud dextrose agar, corn meal agar and potato dextrose agar were used for isolation. In case of necessity to hydrolyze urea, to be used different vitamins in Trichophyton agar media were investigated. Polymerase chain reaction (PCR and sequence analyses were done for the molecular diagnosis. Results: Using conventional methods, 37 strains (66,1% were identified as Trichophyton(T rubrum, four (7.1% - T.mentagrophytes, four (7.1% - T.tonsurans, one (1.8% - T.violaceum, eight (14.3% - Trichophyton spp., one (1.8% - Microsporum(M canis, and one (1.8% - Microsporum spp. According to the molecular and sequence analyses results (T1PCR, 25GAPCR, ITSPCR-RFLP and sequence analyses, 41 (73.8% strains were identified as T.rubrum, 10 (17.8% - T.interdigitale, one (1.8% - T. violaceum, two (3.6% - M. canis, one (1.8% - Peacilomyces lilacinus, and one (1,8% - Aspergillus fumigatus. Discussion: This study suggests that, molecular methods offer fast and reliable results in

  2. Determination of Quantum Chemistry Based Force Fields for Molecular Dynamics Simulations of Aromatic Polymers

    Science.gov (United States)

    Jaffe, Richard; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Ab initio quantum chemistry calculations for model molecules can be used to parameterize force fields for molecular dynamics simulations of polymers. Emphasis in our research group is on using quantum chemistry-based force fields for molecular dynamics simulations of organic polymers in the melt and glassy states, but the methodology is applicable to simulations of small molecules, multicomponent systems and solutions. Special attention is paid to deriving reliable descriptions of the non-bonded and electrostatic interactions. Several procedures have been developed for deriving and calibrating these parameters. Our force fields for aromatic polyimide simulations will be described. In this application, the intermolecular interactions are the critical factor in determining many properties of the polymer (including its color).

  3. Molecular imprinted polypyrrole modified glassy carbon electrode for the determination of tobramycin

    International Nuclear Information System (INIS)

    Gupta, Vinod Kumar; Yola, Mehmet Lütfi; Özaltın, Nuran; Atar, Necip; Üstündağ, Zafer; Uzun, Lokman

    2013-01-01

    Graphical abstract: Atomic force microscopic images of (A) bare GCE and (B) TOB imprinted PPy/GCE surface. - Highlights: • Glassy carbon electrode based on molecularly imprinted polypyrrole was prepared. • The developed surfaces were characterized by AFM, FTIR, EIS and CV. • The developed nanosensor was applied to egg and milk samples. - Abstract: Over the past two decades, molecular imprinted polymers have attracted a broad interest from scientists in sensor development. In the preparation of molecular imprinted polymers the desired molecule (template) induces the creation of specific recognition sites in the polymer. In this study, the glassy carbon electrode (GCE) based on molecularly imprinted polypyrrole (PPy) was fabricated for the determination of tobramycin (TOB). The developed electrode was prepared by incorporation of a template molecule (TOB) during the electropolymerization of pyrrole on GCE in aqueous solution using cyclic voltammetry (CV) method. The performance of the imprinted and non-imprinted electrodes was evaluated by square wave voltammetry (SWV). The effect of pH, monomer and template concentrations, electropolymerization cycles on the performance of the imprinted and non-imprinted electrodes was investigated and optimized. The non-modified and TOB-imprinted surfaces were characterized by using atomic force microscopy (AFM), Fourier transform infrared spectroscopy (FTIR), electrochemical impedance spectroscopy (EIS) and CV. The linearity range of TOB was 5.0 × 10 −10 –1.0 × 10 −8 M with the detection limit of 1.4 × 10 −10 M. The developed nanosensor was applied successfully for the determination of TOB in egg and milk

  4. Molecular sizes of lichen ice nucleation sites determined by gamma radiation inactivation analysis

    International Nuclear Information System (INIS)

    Kieft, T.L.; Ruscetti, T.

    1992-01-01

    It has previously been shown that some species of lichen fungi contain proteinaceous ice nuclei which are active at temperatures as warm as −2 °C. This experiment was undertaken to determine the molecular sizes of ice nuclei in the lichen fungus Rhizoplaca chrysoleuca and to compare them to bacterial ice nuclei from Pseudomonas syringae. Gamma radiation inactivation analysis was used to determine molecular weights. Radiation inactivation analysis is based on target theory, which states that the likelihood of a molecule being inactivated by gamma rays increases as its size increases. Three different sources of ice nuclei from the lichen R. chrysoleuca were tested: field-collected lichens, extract of lichen fungus, and a pure culture of the fungus R. chrysoleuca. P. syringae strain Cit7 was used as a source of bacterial ice nuclei. Samples were lyophilized, irradiated with gamma doses ranging from 0 to 10.4 Mrads, and then tested for ice nucleation activity using a droplet-freezing assay. Data for all four types of samples were in rough agreement; sizes of nucleation sites increased logarithmically with increasing temperatures of ice nucleation activity. Molecular weights of nucleation sites active between −3 and −4 °C from the bacteria and from the field-collected lichens were approximately 1.0 × 10 6 Da. Nuclei from the lichen fungus and in the lichen extract appeared to be slightly smaller but followed the same log-normal pattern with temperature of ice nucleation activity. The data for both the bacterial and lichen ice nuclei are in agreement with ice nucleation theory which states that the size of ice nucleation sites increases logarithmically as the temperature of nucleation increases linearly. This suggests that although some differences exist between bacterial and lichen ice nucleation sites, their molecular sizes are quite similar

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

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1981-01-01

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

  6. Sex determination of Pohnpei Micronesian kingfishers using morphological and molecular genetic techniques

    Science.gov (United States)

    Kesler, Dylan C.; Lopes, I.F.; Haig, Susan M.

    2006-01-01

    Conservation-oriented studies of Micronesian Kingfishers (Todiramphus cinnamominus) have been hindered by a lack of basic natural history information, despite the status of the Guam subspecies (T. c. cinnamominus) as one of the most endangered species in the world. We used tissue samples and morphometric measures from museum specimens and wild-captured Pohnpei Micronesian Kingfishers (T. c. reichenbachii) to develop methods for sex determination. We present a modified molecular protocol and a discriminant function that yields the probability that a particular individual is male or female. Our results revealed that females were significantly larger than males, and the discriminant function correctly predicted sex in 73% (30/41) of the individuals. The sex of 86% (18/21) of individuals was correctly assigned when a moderate reliability threshold was set. Sex determination using molecular genetic techniques was more reliable than methods based on morphology. Our results will facilitate recovery efforts for the critically endangered Guam Micronesian Kingfisher and provide a basis for sex determination in the 11 other endangered congeners in the Pacific Basin.

  7. Molecular Machines Determining the Fate of Endocytosed Synaptic Vesicles in Nerve Terminals.

    Science.gov (United States)

    Fassio, Anna; Fadda, Manuela; Benfenati, Fabio

    2016-01-01

    The cycle of a synaptic vesicle (SV) within the nerve terminal is a step-by-step journey with the final goal of ensuring the proper synaptic strength under changing environmental conditions. The SV cycle is a precisely regulated membrane traffic event in cells and, because of this, a plethora of membrane-bound and cytosolic proteins are devoted to assist SVs in each step of the journey. The cycling fate of endocytosed SVs determines both the availability for subsequent rounds of release and the lifetime of SVs in the terminal and is therefore crucial for synaptic function and plasticity. Molecular players that determine the destiny of SVs in nerve terminals after a round of exo-endocytosis are largely unknown. Here we review the functional role in SV fate of phosphorylation/dephosphorylation of SV proteins and of small GTPases acting on membrane trafficking at the synapse, as they are emerging as key molecules in determining the recycling route of SVs within the nerve terminal. In particular, we focus on: (i) the cyclin-dependent kinase-5 (cdk5) and calcineurin (CN) control of the recycling pool of SVs; (ii) the role of small GTPases of the Rab and ADP-ribosylation factor (Arf) families in defining the route followed by SV in their nerve terminal cycle. These regulatory proteins together with their synaptic regulators and effectors, are molecular nanomachines mediating homeostatic responses in synaptic plasticity and potential targets of drugs modulating the efficiency of synaptic transmission.

  8. MOLECULAR MACHINES DETERMINING THE FATE OF ENDOCYTOSED SYNAPTIC VESICLES IN NERVE TERMINALS

    Directory of Open Access Journals (Sweden)

    Anna eFassio

    2016-05-01

    Full Text Available The cycle of a synaptic vesicle (SV within the nerve terminal is a step-by-step journey with the final goal of ensuring the proper synaptic strength under changing environmental conditions.The SV cycle is a precisely regulated membrane traffic event in cells and, because of this, a plethora of membrane-bound and cytosolic proteins are devoted to assist SVs in each step of the journey. The cycling fate of endocytosed SVs determines both the availability for subsequent rounds of release and the lifetime of SVs in the terminal and is therefore crucial for synaptic function and plasticity. Molecular players that determine the destiny of SVs in nerve terminals after a round of exo-endocytosis are largely unknown. Here we review the functional role in SV fate of phosphorylation/dephosphorylation of SV proteins and of small GTPases acting on membrane trafficking at the synapse, as they are emerging as key molecules in determining the recycling route of SVs within the nerve terminal. In particular, we focus on (i the cyclin-dependent kinase-5 and calcineurin control of the recycling pool of SVs; (ii the role of small GTPases of the Rab and ADP-ribosylation factor (Arf families in defining the route followed by SV in their nerve terminal cycle. These regulatory proteins together with their synaptic regulators and effectors, are molecular nanomachines mediating homeostatic responses in synaptic plasticity and potential targets of drugs modulating the efficiency of synaptic transmission.

  9. K- and L-edge X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) Determination of Differential Orbital Covalency (DOC) of Transition Metal Sites.

    Science.gov (United States)

    Baker, Michael L; Mara, Michael W; Yan, James J; Hodgson, Keith O; Hedman, Britt; Solomon, Edward I

    2017-08-15

    Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as K resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3d orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of and donor bonding and back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. The application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.

  10. Orbital transport

    International Nuclear Information System (INIS)

    Oertel, H. Jr.; Koerner, H.

    1993-01-01

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

  11. Using an electrostatic accelerator to determine the stereochemical structures of molecular ions

    International Nuclear Information System (INIS)

    Gemmell, D.S.

    1980-01-01

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

  12. 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.

  13. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

    KAUST Repository

    Miller, Nichole Cates

    2012-09-05

    The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

    KAUST Repository

    Miller, Nichole Cates; Cho, Eunkyung; Junk, Matthias J N; Gysel, Roman; Risko, Chad; Kim, Dongwook; Sweetnam, Sean; Miller, Chad E.; Richter, Lee J.; Kline, Regis Joseph; Heeney, Martin J.; McCulloch, Iain A.; Amassian, Aram; Acevedo-Feliz, Daniel; Knox, Christopher; Hansen, Michael Ryan; Dudenko, Dmytro V.; Chmelka, Bradley F.; Toney, Michael F.; Bré das, Jean Luc; McGehee, Michael D.

    2012-01-01

    The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. A study to explore the use of orbital remote sensing to determine native arid plant distribution. [Arizona

    Science.gov (United States)

    Mcginnies, W. G. (Principal Investigator); Conn, J. S.; Haase, E. F.; Lepley, L. K.; Musick, H. B.; Foster, K. E.

    1975-01-01

    The author has identified the following significant results. Research results include a method for determining the reflectivities of natural areas from ERTS data taking into account sun angle and atmospheric effects on the radiance seen by the satellite sensor. Ground truth spectral signature data for various types of scenes, including ground with and without annuals, and various shrubs were collected. Large areas of varnished desert pavement are visible and mappable on ERTS and high altitude aircraft imagery. A large scale and a small scale vegetation pattern were found to be correlated with presence of desert pavement. A comparison of radiometric data with video recordings shows quantitatively that for most areas of desert vegetation, soils are the most influential factor in determining the signature of a scene. Additive and subtractive image processing techniques were applied in the dark room to enhance vegetational aspects of ERTS.

  16. Determination of sulfur in food by high resolution continuum source flame molecular absorption spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zambrzycka, Elżbieta; Godlewska-Żyłkiewicz, Beata, E-mail: bgodlew@uwb.edu.pl

    2014-11-01

    In the present work, a fast, simple and sensitive analytical method for determination of sulfur in food and beverages by high resolution continuum source flame molecular absorption spectrometry was developed. The determination was performed via molecular absorption of carbon monosulfide, CS. Different CS rotational lines (257.959 nm, 258.033 nm, 258.055 nm), number of pixels and types of standard solution of sulfur, namely: sulfuric acid, sodium sulfate, ammonium sulfate, sodium sulfite, sodium sulfide, DL-cysteine, and L-cystine, were studied in terms of sensitivity, repeatability of results as well as limit of detection and limit of quantification. The best results were obtained for measurements of absorption of the CS molecule at 258.055 nm at the wavelength range covering 3 pixels and DL-cysteine in 0.2 mol L{sup −1} HNO{sub 3} solution as a calibration standard. Under optimized conditions the limit of detection and the limit of quantification achieved for sulfur were 10.9 mg L{sup −1} and 36.4 mg L{sup −1}, respectively. The repeatability of the results expressed as relative standard deviation was typically < 5%. The accuracy of the method was tested by analysis of digested biological certified reference materials (soya bean flour, corn flour and herbs) and recovery experiment for beverage samples with added known amount of sulfur standard. The recovery of analyte from such samples was in the range of 93–105% with the repeatability in the range of 4.1–5.0%. The developed method was applied for the determination of sulfur in milk (194 ± 10 mg kg{sup −1}), egg white (2188 ± 29 mg kg{sup −1}), mineral water (31.0 ± 0.9 mg L{sup −1}), white wine (260 ± 4 mg L{sup −1}) and red wine (82 ± 2 mg L{sup −1}), as well as in sample rich in ions, such as bitter mineral water (6900 ± 100 mg L{sup −1}). - Highlights: • HR-CS FMAS technique was used for sulfur measurement via molecular absorption of carbon monosulfide, CS. • Organic DL

  17. A molecular imprinted SPR biosensor for sensitive determination of citrinin in red yeast rice.

    Science.gov (United States)

    Atar, Necip; Eren, Tanju; Yola, Mehmet Lütfi

    2015-10-01

    A novel and sensitive molecular imprinted surface plasmon resonance (SPR) biosensor was developed for selective determination of citrinin (CIT) in red yeast rice. Firstly, the gold surface of SPR chip was modified with allyl mercaptane. Then, CIT-imprinted poly(2-hydroxyethyl methacrylate-methacryloylamidoglutamic acid) (p(HEMA-MAGA)) film was generated on the gold surface modified with allyl mercaptane. The unmodified and imprinted surfaces were characterized by Fourier transform infrared (FTIR) spectroscopy, atomic force microscopy (AFM) and contact angle measurements. The linearity range and the detection limit were obtained as 0.005-1.0 ng/mL and 0.0017 ng/mL, respectively. The SPR biosensor was applied to determination of CIT in red yeast rice sample. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. A Molecularly Imprinted Polymer with Incorporated Graphene Oxide for Electrochemical Determination of Quercetin

    Directory of Open Access Journals (Sweden)

    Xiwen He

    2013-04-01

    Full Text Available The molecularly imprinted polymer based on polypyrrole film with incorporated graphene oxide was fabricated and used for electrochemical determination of quercetin. The electrochemical behavior of quercetin on the modified electrode was studied in detail using differential pulse voltammetry. The oxidation peak current of quercetin in B-R buffer solution (pH = 3.5 at the modified electrode was regressed with the concentration in the range from 6.0 × 10−7 to 1.5 × 10−5 mol/L (r2 = 0.997 with a detection limit of 4.8 × 10−8 mol/L (S/N = 3. This electrode showed good stability and reproducibility. In the above mentioned range, rutin or morin which has similar structures and at the same concentration as quercetin did not interfere with the determination of quercetin. The applicability of the method for complex matrix analysis was also evaluated.

  19. Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Fay, P.J.; Ray, J.R.; Wolf, R.J.

    1994-01-01

    We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

  20. A sol-gel based molecular imprint incorporating carbon dots for fluorometric determination of nicotinic acid

    International Nuclear Information System (INIS)

    Zuo, Pengli; Gao, Junfa; Liu, Jianha; Zhao, Mingming; Zhao, Jiahong; Peng, Jun; Zuo, Pengjian; He, Hua

    2016-01-01

    We are introducing functionalized carbon dots (C-dots) coated with a shell of molecularly imprinted sol-gel as a new tool in molecular imprint-based detection. Specifically, an imprint recognizing nicotinic acid (NA) was prepared in two steps. The first involves pyrolytic decomposition of citric acid in the presence of aminopropyltriethoxysilane to yield triethoxysilyl-modified C-dots with a typical size of 2.8 ± 1.1 nm. These are then polycondensed in the presence of tetraethoxysilane and NA at room temperature to give spherical silica nanoparticles (SiNPs) with a typical size of ∼300 nm and containing C-dots and NA in the silica matrix. NA was then removed by extraction. The resulting SiNPs are well permeable to NA, photostable, display strong blue luminescence and can bind NA fairly selectively. The fluorometric detection scheme is based on the finding that increasing concentrations of NA quench the fluorescence of the C-dots in the SiNPs. NA can be determined by this method in the 0.5 to 10.5 μM concentration range, with a 12.6 nM detection limit. The composite was successfully utilized as a fluorescent probe for the determination of NA in spiked human urine samples. The method is believed to have a wider scope in being applicable to other analytes that are capable of quenching the fluorescence of C-dots. (author)

  1. Determination of urine metabolites containing radioactivatable elements by molecular neutron activation analysis

    International Nuclear Information System (INIS)

    Blotcky, A.J.; Rack, E.P.

    1986-01-01

    As urine is a final stage for the metabolic pathways of essential trace elements or chemical toxins, it is becoming increasingly important to not only report levels of trace elements but to determine the molecular or ionic identity of these trace elements. For a biological system such as urine, a molecular neutron activation analysis (MONAA) approach must involve a deproteinization step, where necessary, to ensure that metabolites such as amino acids, bases, r nucleosides are not protein bound prior to chemical separation. This can involve the simple application of ammonia or acid hydrolysis. All separations for the metabolites containing the radioactivatable element must be performed prior to neutron irradiation and subsequent radioassay for the metabolite. Separation procedures can include high-pressure liquid chromotography (HPLC), ion-exchange chromatography, size exclusion chromatography, solvent extraction, and/or gas chromatography. After separation, the separated metabolite is neutron irradiated and and radioassayed for the radioactivity in the metabolite. A review of previous work involving the determination of hormonal iodine, iodoamino acids, chlorinated pesticides, trimethyl-selenonium, and selenoamino acids in urine is discussed

  2. Structure determination of an 11-subunit exosome in complex with RNA by molecular replacement

    International Nuclear Information System (INIS)

    Makino, Debora Lika; Conti, Elena

    2013-01-01

    The crystallographic steps towards the structure determination of a complete eukaryotic exosome complex bound to RNA are presented. Phasing of this 11-protein subunit complex was carried out via molecular replacement. The RNA exosome is an evolutionarily conserved multi-protein complex involved in the 3′ degradation of a variety of RNA transcripts. In the nucleus, the exosome participates in the maturation of structured RNAs, in the surveillance of pre-mRNAs and in the decay of a variety of noncoding transcripts. In the cytoplasm, the exosome degrades mRNAs in constitutive and regulated turnover pathways. Several structures of subcomplexes of eukaryotic exosomes or related prokaryotic exosome-like complexes are known, but how the complete assembly is organized to fulfil processive RNA degradation has been unclear. An atomic snapshot of a Saccharomyces cerevisiae 420 kDa exosome complex bound to an RNA substrate in the pre-cleavage state of a hydrolytic reaction has been determined. Here, the crystallographic steps towards the structural elucidation, which was carried out by molecular replacement, are presented

  3. Molecularly Imprinted Polymers as Extracting Media for the Chromatographic Determination of Antibiotics in Milk

    Directory of Open Access Journals (Sweden)

    Dimitrios Bitas

    2018-02-01

    Full Text Available Milk-producing animals are typically kept stationary in overcrowded large-scale farms and in most cases under unsanitary conditions, which promotes the development of infections. In order to maintain sufficient health status among the herd or promote growth and increase production, farmers administer preventative antibiotic doses to the animals through their feed. However, many antibiotics used in cattle farms are intended for the treatment of bacterial infections in humans. This results in the development of antibiotic-resistant bacteria which pose a great risk for public health. Additionally, antibiotic residues are found in milk and dairy products, with potential toxic effects for the consumers. Hence the need of antibiotic residues monitoring in milk arises. Analytical methods were developed for the determination of antibiotics in milk, with key priority given to the analyte extraction and preconcentration step. Extraction can benefit from the production of molecularly imprinted polymers (MIPs that can be applied as sorbents for the extraction of specific antibiotics. This review focuses on the principals of molecular imprinting technology and synthesis methods of MIPs, as well as the application of MIPs and MIPs composites for the chromatographic determination of various antibiotic categories in milk found in the recent literature.

  4. Electrochemical sensor based on magnetic molecularly imprinted nanoparticles modified magnetic electrode for determination of Hb.

    Science.gov (United States)

    Sun, Binghua; Ni, Xinjiong; Cao, Yuhua; Cao, Guangqun

    2017-05-15

    A fast and selective electrochemical sensor for determination of hemoglobin (Hb) was developed based on magnetic molecularly imprinted nanoparticles modified on the magnetic glassy carbon electrode. The nanoparticles Fe 3 O 4 @SiO 2 with a magnetic core and a molecularly imprinted shell had regular structures and good monodispersity. Hb could be determined directly by electrochemical oxidization with the modified electrode. A magnetic field increased electrochemical response to Hb by two times. Imprinting Hb on the surface of Fe 3 O 4 @SiO 2 shortened the response time within 7min. Under optimum conditions, the imprinting factor toward the non-imprinted sensor was 2.8, and the separation factor of Hb to horseradish peroxidase was 2.6. The oxidation peak current had a linear relationship with Hb concentration ranged from 0.005mg/ml to 0.1mg/ml with a detection limit (S/N =3) of 0.0010mg/ml. The sensors were successfully applied to analysis of Hb in whole blood samples with recoveries between 95.7% and 105%. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. E-Orbit Functions

    Directory of Open Access Journals (Sweden)

    Jiri Patera

    2008-01-01

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

  6. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ --> Ti4+ charge transfer transitions in oxides and silicates

    Science.gov (United States)

    Sherman, David M.

    1987-01-01

    A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

  7. Molecular Determinants of Human T-lymphotropic Virus Type 1 Transmission and Spread

    Directory of Open Access Journals (Sweden)

    Patrick L. Green

    2011-07-01

    Full Text Available Human T-lymphotrophic virus type-1 (HTLV-1 infects approximately 15 to 20 million people worldwide, with endemic areas in Japan, the Caribbean, and Africa. The virus is spread through contact with bodily fluids containing infected cells, most often from mother to child through breast milk or via blood transfusion. After prolonged latency periods, approximately 3 to 5% of HTLV-1 infected individuals will develop either adult T-cell leukemia/lymphoma (ATL, or other lymphocyte-mediated disorders such as HTLV-1-associated myelopathy/tropical spastic paraparesis (HAM/TSP. The genome of this complex retrovirus contains typical gag, pol, and env genes, but also unique nonstructural proteins encoded from the pX region. These nonstructural genes encode the Tax and Rex regulatory proteins, as well as novel proteins essential for viral spread in vivo such as, p30, p12, p13 and the antisense encoded HBZ. While progress has been made in the understanding of viral determinants of cell transformation and host immune responses, host and viral determinants of HTLV-1 transmission and spread during the early phases of infection are unclear. Improvements in the molecular tools to test these viral determinants in cellular and animal models have provided new insights into the early events of HTLV-1 infection. This review will focus on studies that test HTLV-1 determinants in context to full length infectious clones of the virus providing insights into the mechanisms of transmission and spread of HTLV-1.

  8. Cold excitation and determination of hydrogen sulfide by dielectric barrier discharge molecular emission spectrometry.

    Science.gov (United States)

    Wu, Zhongchen; Jiang, Jie; Li, Na

    2015-11-01

    A low-temperature microplasma generated in a dielectric barrier discharge (DBD) was used as a radiation source for the excitation of hydrogen sulfide and its determination by molecular emission spectrometry (MES). The excitation/emission chamber was enclosed to eliminate spectral interference from ambient air. The spectral emission lines of hydrogen sulfide were clearly discriminated from the background spectrum, and the emission line at 365.06 nm was selected for parameter optimization and quantitative analysis. The S(2-) ions in aqueous samples were reacted with acid to generate hydrogen sulfide and then determined. The experimental parameters affecting the determination of hydrogen sulfide and S(2-) were optimized. The limits of detection were 1.4 mg m(-3) for H2S and 11.2 mg L(-1) for S(2-). The repeatability of the method was satisfactory, as the RSD values were 2.3% for H2S and 1.8% for S(2-). The enclosed DBD-MES system was demonstrated to be a useful tool for the determination of hydrogen sulfide in gas samples and S(2-) in aqueous samples. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Determination of sulfur in food by high resolution continuum source flame molecular absorption spectrometry

    Science.gov (United States)

    Zambrzycka, Elżbieta; Godlewska-Żyłkiewicz, Beata

    2014-11-01

    In the present work, a fast, simple and sensitive analytical method for determination of sulfur in food and beverages by high resolution continuum source flame molecular absorption spectrometry was developed. The determination was performed via molecular absorption of carbon monosulfide, CS. Different CS rotational lines (257.959 nm, 258.033 nm, 258.055 nm), number of pixels and types of standard solution of sulfur, namely: sulfuric acid, sodium sulfate, ammonium sulfate, sodium sulfite, sodium sulfide, DL-cysteine, and L-cystine, were studied in terms of sensitivity, repeatability of results as well as limit of detection and limit of quantification. The best results were obtained for measurements of absorption of the CS molecule at 258.055 nm at the wavelength range covering 3 pixels and DL-cysteine in 0.2 mol L- 1 HNO3 solution as a calibration standard. Under optimized conditions the limit of detection and the limit of quantification achieved for sulfur were 10.9 mg L- 1 and 36.4 mg L- 1, respectively. The repeatability of the results expressed as relative standard deviation was typically beverage samples with added known amount of sulfur standard. The recovery of analyte from such samples was in the range of 93-105% with the repeatability in the range of 4.1-5.0%. The developed method was applied for the determination of sulfur in milk (194 ± 10 mg kg- 1), egg white (2188 ± 29 mg kg- 1), mineral water (31.0 ± 0.9 mg L- 1), white wine (260 ± 4 mg L- 1) and red wine (82 ± 2 mg L- 1), as well as in sample rich in ions, such as bitter mineral water (6900 ± 100 mg L- 1).

  10. High resolution chronology of late Cretaceous-early Tertiary events determined from 21,000 yr orbital-climatic cycles in marine sediments

    Science.gov (United States)

    Herbert, Timothy D.; Dhondt, Steven

    1988-01-01

    A number of South Atlantic sites cored by the Deep Sea Drilling Project (DSDP) recovered late Cretaceous and early Tertiary sediments with alternating light-dark, high-low carbonate content. The sedimentary oscillations were turned into time series by digitizing color photographs of core segments at a resolution of about 5 points/cm. Spectral analysis of these records indicates prominent periodicity at 25 to 35 cm in the Cretaceous intervals, and about 15 cm in the early Tertiary sediments. The absolute period of the cycles that is determined from paleomagnetic calibration at two sites is 20,000 to 25,000 yr, and almost certainly corresponds to the period of the earth's precessional cycle. These sequences therefore contain an internal chronometer to measure events across the K/T extinction boundary at this scale of resolution. The orbital metronome was used to address several related questions: the position of the K/T boundary within magnetic chron 29R, the fluxes of biogenic and detrital material to the deep sea immediately before and after the K/T event, the duration of the Sr anomaly, and the level of background climatic variability in the latest Cretaceous time. The carbonate/color cycles that were analyzed contain primary records of ocean carbonate productivity and chemistry, as evidenced by bioturbational mixing of adjacent beds and the weak lithification of the rhythmic sequences. It was concluded that sedimentary sequences that contain orbital cyclicity are capable of providing resolution of dramatic events in earth history with much greater precision than obtainable through radiometric methods. The data show no evidence for a gradual climatic deterioration prior to the K/T extinction event, and argue for a geologically rapid revolution at this horizon.

  11. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    Science.gov (United States)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  12. Spin-Orbit Effect on the Molecular Properties of TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4): A Density Functional Theory and Ab Initio Study.

    Science.gov (United States)

    Moon, Jiwon; Kim, Joonghan

    2016-09-29

    Density functional theory (DFT) and ab initio calculations, including spin-orbit coupling (SOC), were performed to investigate the spin-orbit (SO) effect on the molecular properties of tellurium halides, TeXn (X = F, Cl, Br, and I; n = 1, 2, and 4). SOC elongates the Te-X bond and slightly reduces the vibrational frequencies. Consideration of SOC leads to better agreement with experimental values. Møller-Plesset second-order perturbation theory (MP2) seriously underestimates the Te-X bond lengths. In contrast, B3LYP significantly overestimates them. SO-PBE0 and multireference configuration interactions with the Davidson correction (MRCI+Q), which include SOC via a state-interaction approach, give the Te-I bond length of TeI2 that matches the experimental value. On the basis of the calculated thermochemical energy and optimized molecular structure, TeI4 is unlikely to be stable. The use of PBE0 including SOC is strongly recommended for predicting the molecular properties of Te-containing compounds.

  13. Active Gating, Molecular Pumping, and Turnover Determination in Biomimetic Lipidic Cubic Mesophases with Reconstituted Membrane Proteins.

    Science.gov (United States)

    Speziale, Chiara; Zabara, Alexandru Florian; Drummond, Calum John; Mezzenga, Raffaele

    2017-11-28

    Understanding the mechanisms controlling molecular transport in bioinspired materials is a central topic in many branches of nanotechnology. In this work, we show that biomolecules of fundamental importance in biological processes, such as glucose, can be transported in an active, controlled, and selective manner across macroscopic lipidic cubic mesophases, by correctly reconstituting within them their corresponding membrane protein transporters, such as Staphylococcus epidermidis (GlcP Se ). Importantly, by duly exploiting the symporter properties of GlcP Se of coupled glucose/H + transport, the diffusion of glucose can further be tuned by independent physiological stimuli, such as parallel or antiparallel pH gradients, offering an important model to study molecular exchange processes in cellular machinery. We finally show that by measuring the transport properties of the lipidic mesophases with and without the GlcP Se membrane protein reconstituted within, it becomes possible to determine its intrinsic conductance. We generalize these findings to other membrane proteins from the antiporters family, such as the bacterial ClC exchanger from Escherichia coli (EcClC), providing a robust method for evaluating the turnover rate of the membrane proteins in general.

  14. Photoresponsive molecularly imprinted hydrogel casting membrane for the determination of trace tetracycline in milk.

    Science.gov (United States)

    Wang, Qiang; Lv, Zhen; Tang, Qian; Gong, Cheng-Bin; Lam, Michael Hon Wah; Ma, Xue-Bing; Chow, Cheuk-Fai

    2016-03-01

    This study aimed to develop a photoresponsive molecularly imprinted hydrogel (MIH) casting membrane for the determination of trace tetracycline (TC) in milk. This MIH casting membrane combined the specificity of MIHs, the photoresponsive properties of azobenzene, and the portable properties of a membrane. Photoresponsive TC-imprinted MIHs were initially fabricated and then cast on sodium dodecyl sulfonate polyacrylamide gel. After TC removal, a photoresponsive MIH casting membrane was obtained. The photoresponsive properties of the MIH casting membrane were robust, and no obvious photodegradation was observed after 20 cycles. The MIH casting membrane displayed specific affinity to TC upon alternate irradiation at 365 and 440 nm; it could quantitatively uptake and release TC. The TC concentration (0.0-2.0 × 10(-4) mol l(-1)) in aqueous solution displayed a linear relationship with the photoisomerization rate constant of azobenzene within the MIH casting membrane. As such, a quick detection method for trace TC in aqueous foodstuff samples was established. The recovery of this method for TC in milk was investigated with a simple pretreatment of milk, and a high recovery of 100.54-106.35% was obtained. Therefore, the fabricated membrane can be used as a portable molecular sensor that can be easily recycled. Copyright © 2015 John Wiley & Sons, Ltd.

  15. Molecular determinants of tetramerization in the KcsA cytoplasmic domain.

    Science.gov (United States)

    Kamnesky, Guy; Hirschhorn, Orel; Shaked, Hadassa; Chen, Jingfei; Yao, Lishan; Chill, Jordan H

    2014-10-01

    The cytoplasmic C-terminal domain (CTD) of KcsA, a bacterial homotetrameric potassium channel, is an amphiphilic domain that forms a helical bundle with four-fold symmetry mediated by hydrophobic and electrostatic interactions. Previously we have established that a CTD-derived 34-residue peptide associates into a tetramer in a pH-dependent manner (Kamnesky et al., JMB 2012;418:237-247). Here we further investigate the molecular determinants of tetramer formation in the CTD by characterizing the kinetics of monomer-tetramer equilibrium for 10 alanine mutants using NMR, sedimentation equilibrium (SE) and molecular dynamics simulation. NMR and SE concur in finding single-residue contributions to tetramer stability to be in the 0.5 to 3.5 kcal/mol range. Hydrophobic interactions between residues lining the tetramer core generally contributed more to formation of tetramer than electrostatic interactions between residues R147, D149 and E152. In particular, alanine replacement of residue R147, a key contributor to inter-subunit salt bridges, resulted in only a minor effect on tetramer dissociation. Mutations outside of the inter-subunit interface also influenced tetramer stability by affecting the tetramerization on-rate, possibly by changing the inherent helical propensity of the peptide. These findings are interpreted in the context of established paradigms of protein-protein interactions and protein folding, and lay the groundwork for further studies of the CTD in full-length KcsA channels. © 2014 The Protein Society.

  16. Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires

    Energy Technology Data Exchange (ETDEWEB)

    Douady, Jerome

    1969-10-01

    A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [French] Mise en oeuvre d'une methode de champ self-consistant simplifie qui, a partir des donnees geometriques, permet de calculer la fonction d'onde des systemes moleculaires et les densites de spin dans le cas des radicaux libres. Cette methode introduisant au depart une delocalisation des electrons sur tout le systeme moleculaire, deux methodes permettant de rendre compte du caractere liant et antiliant de ces electrons ont ete etudiees et programmees: a) analyse des populations de recouvrement, b) localisation des orbitales moleculaires. Ces methodes ont ete appliquees a divers composes organiques radicalaires et non radicalaires. (auteur)

  17. DETERMINATION OF THE POINT-SPREAD FUNCTION FOR THE FERMI LARGE AREA TELESCOPE FROM ON-ORBIT DATA AND LIMITS ON PAIR HALOS OF ACTIVE GALACTIC NUCLEI

    Energy Technology Data Exchange (ETDEWEB)

    Ackermann, M. [Deutsches Elektronen Synchrotron DESY, D-15738 Zeuthen (Germany); Ajello, M.; Allafort, A.; Bechtol, K.; Bloom, E. D.; Borgland, A. W.; Bottacini, E.; Buehler, R. [W. W. Hansen Experimental Physics Laboratory, Kavli Institute for Particle Astrophysics and Cosmology, Department of Physics and SLAC National Accelerator Laboratory, Stanford University, Stanford, CA 94305 (United States); Asano, K. [Interactive Research Center of Science, Tokyo Institute of Technology, Meguro City, Tokyo 152-8551 (Japan); Atwood, W. B. [Santa Cruz Institute for Particle Physics, Department of Physics and Department of Astronomy and Astrophysics, University of California at Santa Cruz, Santa Cruz, CA 95064 (United States); Baldini, L.; Bellazzini, R.; Bregeon, J. [Istituto Nazionale di Fisica Nucleare, Sezione di Pisa, I-56127 Pisa (Italy); Ballet, J. [Laboratoire AIM, CEA-IRFU/CNRS/Universite Paris Diderot, Service d' Astrophysique, CEA Saclay, F-91191 Gif sur Yvette (France); Barbiellini, G. [Istituto Nazionale di Fisica Nucleare, Sezione di Trieste, I-34127 Trieste (Italy); Bastieri, D. [Istituto Nazionale di Fisica Nucleare, Sezione di Padova, I-35131 Padova (Italy); Bonamente, E. [Istituto Nazionale di Fisica Nucleare, Sezione di Perugia, I-06123 Perugia (Italy); Brandt, T. J. [CNRS, IRAP, F-31028 Toulouse cedex 4 (France); Brigida, M. [Dipartimento di Fisica ' M. Merlin' dell' Universita e del Politecnico di Bari, I-70126 Bari (Italy); Bruel, P., E-mail: mdwood@slac.stanford.edu, E-mail: mar0@uw.edu [Laboratoire Leprince-Ringuet, Ecole polytechnique, CNRS/IN2P3, F-91128 Palaiseau (France); and others

    2013-03-01

    The Large Area Telescope (LAT) on the Fermi Gamma-ray Space Telescope is a pair-conversion telescope designed to detect photons with energies from Almost-Equal-To 20 MeV to >300 GeV. The pre-launch response functions of the LAT were determined through extensive Monte Carlo simulations and beam tests. The point-spread function (PSF) characterizing the angular distribution of reconstructed photons as a function of energy and geometry in the detector is determined here from two years of on-orbit data by examining the distributions of {gamma} rays from pulsars and active galactic nuclei (AGNs). Above 3 GeV, the PSF is found to be broader than the pre-launch PSF. We checked for dependence of the PSF on the class of {gamma}-ray source and observation epoch and found none. We also investigated several possible spatial models for pair-halo emission around BL Lac AGNs. We found no evidence for a component with spatial extension larger than the PSF and set upper limits on the amplitude of halo emission in stacked images of low- and high-redshift BL Lac AGNs and the TeV blazars 1ES0229+200 and 1ES0347-121.

  18. Voltammetric Determination of Flunixin on Molecularly Imprinted Polypyrrole Modified Glassy Carbon Electrode

    Directory of Open Access Journals (Sweden)

    Abd-Elgawad Radi

    2016-01-01

    Full Text Available A novel electrochemical sensing approach, based on electropolymerization of a molecularly imprinted polypyrrole (MIPpy film onto a glassy carbon electrode (GCE surface, was developed for the detection of flunixin (FXN. The sensing conditions and the performance of the constructed sensor were assessed by cyclic, differential pulse and (DPV square wave voltammetry (SWV. The sensor exhibited high sensitivity, with linear responses in the range of 5.0 to 50.0 µM with detection limits of 1.5 and 1.0 µM for DPV and SWV, respectively. In addition, the sensor showed high selectivity towards FXN in comparison to other interferents. The sensor was successfully utilized for the direct determination of FXN in buffalo raw milk samples.

  19. Low temperature FT-IR and molecular orbital study of N,N-dimethylglycine methyl ester: Proof for different ground conformational states in gas phase and in condensed media

    OpenAIRE

    Gómez-Zavaglia, A.; Fausto, R.

    2002-01-01

    N,N-dimethylglycine methyl ester (DMG-Me) was studied by FT-IR spectroscopy under several experimental conditions, including low temperature solid state and isolated in low temperature inert gas matrices, and by molecular orbital calculations. In agreement with the theoretical predictions, the experimental data show that in the gaseous phase the most stable conformer (ASC) has the ester group in cis configuration and the N–C–CO and Lp–N–C–C (Lp=lone electron pair) dihedral angles equal to 0° ...

  20. Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration.

    Science.gov (United States)

    Huang, Jinfeng; Zhu, Yali; Sun, Bin; Yao, Yuan; Liu, Junjun

    2016-03-01

    The protonation state of the Asp dyad is important as it can reveal enzymatic mechanisms, and the information this provides can be used in the development of drugs for proteins such as memapsin 2 (BACE-1), HIV-1 protease, and rennin. Conventional molecular dynamics (MD) simulations have been successfully used to determine the preferred protonation state of the Asp dyad. In the present work, we demonstrate that the results obtained from conventional MD simulations can be greatly influenced by the particular force field applied or the values used for control parameters. In principle, free-energy changes between possible protonation states can be used to determine the protonation state. We show that protonation state prediction by the thermodynamic integration (TI) method is insensitive to force field version or to the cutoff for calculating nonbonded interactions (a control parameter). In the present study, the protonation state of the Asp dyad predicted by TI calculations was the same regardless of the force field and cutoff value applied. Contrary to the intuition that conventional MD is more efficient, our results clearly show that the TI method is actually more efficient and more reliable for determining the protonation state of the Asp dyad.

  1. Determination of malachite green in fish based on magnetic molecularly imprinted polymer extraction followed by electrochemiluminescence.

    Science.gov (United States)

    Huang, Baomei; Zhou, Xibin; Chen, Jing; Wu, Guofan; Lu, Xiaoquan

    2015-09-01

    A novel procedure for selective extraction of malachite green (MG) from fish samples was set up by using magnetic molecularly imprinted polymers (MMIP) as the solid phase extraction material followed by electrochemiluminescence (ECL) determination. MMIP was prepared by using Fe3O4 magnetite as magnetic component, MG as template molecule, methacrylic acid (MAA) as functional monomer and ethylene glycol dimethacrylate (EGDMA) as crosslinking agent. MMIP was characterized by SEM, TEM, FT-IR, VSM and XRD. Leucomalachite green (LMG) was oxidized in situ to MG by 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). And then MMIP was successfully used to selectively enrich MG from fish samples. Adsorbed MG was desorbed and determined by ECL. Under the optimal conditions, calibration curve was good linear in the range of 0.29-290 μg/kg and the limit of detection (LOD) was 7.3 ng/kg (S/N=3). The recoveries of MMIP extraction were 77.1-101.2%. In addition, MMIP could be regenerated. To the best of our knowledge, MMIP coupling with ECL quenching of Ru(bpy)3(2+)/TPA for the determination of MG has not yet been developed. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Molecularly imprinted electrochemical sensor based on nickel nanoparticle-modified electrodes for phenobarbital determination

    International Nuclear Information System (INIS)

    Yu, Hui Cheng; Huang, Xue Yi; Lei, Fu Hou; Tan, Xue Cai; Wei, Yi Chun; Li, Hao

    2014-01-01

    Highlights: • Uniform Ni nanoparticles were synthesized. • A Ni nanoparticle-modified imprinted sensor was developed to detect phenobarbital. • The modified sensor exhibited high sensitivity for phenobarbital. • The electrochemical properties of the modified sensor were investigated. • The prepared sensor was applied to detect phenobarbital in fish samples. - Abstract: Uniform nickel nanoparticles were applied to improve the sensitivity of sensors for phenobarbital (PB) determination. A Ni nanoparticle-modified imprinted electrochemical sensor was developed by thermal polymerization with the use of methacrylic acid as the functional monomer and ethylene glycol maleic rosinate acrylate as the crosslinking agent. The chemical structures and morphologies of the imprinted films were characterized using Fourier transform infrared spectroscopy and scanning electron microscopy. The success of the fabrication of Ni nanoparticles, as well as the Ni nanoparticle-modified imprinted electrochemical sensor, was confirmed by the analytical results. The electrochemical properties of the modified molecularly imprinted and non-imprinted polymer sensors were investigated by cyclic voltammetry, differential pulse voltammetry, electrochemical impedance spectroscopy, and chronoamperometry. Results showed that the electrochemical properties of the molecularly imprinted sensor were remarkably different from those of the non-imprinted sensor. Linear responses of the imprinted sensor to PB were observed for concentrations ranging from 1.4 × 10 −7 mol L −1 to 1.3 × 10 −4 mol L −1 (r 2 = 0.9976), with a detection limit of 8.2 × 10 −9 mol L −1 (S/N = 3). The imprinted electrochemical sensor was used to determine PB in actual fish samples, in which average recoveries between 95.60% and 104.67% were achieved. The developed Ni nanoparticle-modified electrochemical sensor exhibited high sensitivity, high selectivity, and good recovery

  3. Ab initio molecular orbital studies of the vibrational spectra of the van der Waals complexes of boron trifluoride with the noble gases.

    Science.gov (United States)

    Ford, Thomas A

    2005-05-01

    The molecular structures, interaction energies, charge transfer properties and vibrational spectra of the van der Waals complexes formed between boron trifluoride and the noble gases neon, argon, krypton and xenon have been computed using second and fourth order Møller-Plesset perturbation theory and the Los Alamos National Laboratory LANL2DZ basis set. The complexes are all symmetric tops, with the noble gas atom acting as a sigma electron donor along the C3 axis of the BF3 molecule. The interaction energies are all vanishingly small, and the amount of charge transferred in each case is of the order of 0.01e. The directions of the wavenumber shifts of the symmetric bending (nu2) and antisymmetric stretching (nu3) modes of the BF3 fragment confirm those determined experimentally, and the shifts are shown to correlate well with the polarizability of the noble gas atom and the inverse sixth power of the intermonomer separation. The nu2 mode is substantially more sensitive to complexation than the nu3 vibration.

  4. Determination of structure and properties of molecular crystals from first principles.

    Science.gov (United States)

    Szalewicz, Krzysztof

    2014-11-18

    CONSPECTUS: Until recently, it had been impossible to predict structures of molecular crystals just from the knowledge of the chemical formula for the constituent molecule(s). A solution of this problem has been achieved using intermolecular force fields computed from first principles. These fields were developed by calculating interaction energies of molecular dimers and trimers using an ab initio method called symmetry-adapted perturbation theory (SAPT) based on density-functional theory (DFT) description of monomers [SAPT(DFT)]. For clusters containing up to a dozen or so atoms, interaction energies computed using SAPT(DFT) are comparable in accuracy to the results of the best wave function-based methods, whereas the former approach can be applied to systems an order of magnitude larger than the latter. In fact, for monomers with a couple dozen atoms, SAPT(DFT) is about equally time-consuming as the supermolecular DFT approach. To develop a force field, SAPT(DFT) calculations are performed for a large number of dimer and possibly also trimer configurations (grid points in intermolecular coordinates), and the interaction energies are then fitted by analytic functions. The resulting force fields can be used to determine crystal structures and properties by applying them in molecular packing, lattice energy minimization, and molecular dynamics calculations. In this way, some of the first successful determinations of crystal structures were achieved from first principles, with crystal densities and lattice parameters agreeing with experimental values to within about 1%. Crystal properties obtained using similar procedures but empirical force fields fitted to crystal data have typical errors of several percent due to low sensitivity of empirical fits to interactions beyond those of the nearest neighbors. The first-principles approach has additional advantages over the empirical approach for notional crystals and cocrystals since empirical force fields can only be

  5. Stellar orbits around Sgr A*

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  6. Electronic properties of single-molecule junction: Effect of the molecular distortion

    International Nuclear Information System (INIS)

    Gao, W.; Zhao, M.; Jiang, Q.

    2009-01-01

    For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

  7. Determination of organophosphorus pesticides using molecularly imprinted polymer solid phase extraction

    International Nuclear Information System (INIS)

    Mohd Marsin Sanagi; Syairah Salleh; Wan Aini Wan Ibrahim

    2011-01-01

    Molecularly imprinted polymer solid phase extraction (MIP-SPE) method has been developed for the determination of organophosphorus pesticides (OPPs) in water samples. The MIP was prepared by thermo-polymerization method using methacrylic acid (MAA) as functional monomer, ethylene glycol dimethacrylate (EGDMA) as crosslinker, acetonitrile as porogenic solvent and quinalphos as the template molecule. The three OPPs (diazinon, quinalphos and chloropyrifos) were selected as target analytes as they are widely used in agriculture sector. Various parameters affecting the extraction efficiency of the imprinted polymers have been evaluated to optimize the selective preconcentration of OPPs from aqueous samples. The characteristics of the MIP-SPE method were validated by high performance liquid chromatography (HPLC). The accuracy and selectivity of the MIP-SPE process developed were verified using non-imprinted polymer solid phase extraction (NIP-SPE) and a commercial C 18 -SPE was used for comparison. The recoveries of the target analytes obtained using the MIPs as the solid phase sorbent ranged from 83% to 98% (RSDs 1.05 - 1.98 %; n=3) for water sample. The developed MIP-SPE method demonstrates that it could be applied for the determination of OPPs in water samples. (author)

  8. Shock melting method to determine melting curve by molecular dynamics: Cu, Pd, and Al

    International Nuclear Information System (INIS)

    Liu, Zhong-Li; Zhang, Xiu-Lu; Cai, Ling-Cang

    2015-01-01

    A melting simulation method, the shock melting (SM) method, is proposed and proved to be able to determine the melting curves of materials accurately and efficiently. The SM method, which is based on the multi-scale shock technique, determines melting curves by preheating and/or prepressurizing materials before shock. This strategy was extensively verified using both classical and ab initio molecular dynamics (MD). First, the SM method yielded the same satisfactory melting curve of Cu with only 360 atoms using classical MD, compared to the results from the Z-method and the two-phase coexistence method. Then, it also produced a satisfactory melting curve of Pd with only 756 atoms. Finally, the SM method combined with ab initio MD cheaply achieved a good melting curve of Al with only 180 atoms, which agrees well with the experimental data and the calculated results from other methods. It turned out that the SM method is an alternative efficient method for calculating the melting curves of materials

  9. Shock melting method to determine melting curve by molecular dynamics: Cu, Pd, and Al.

    Science.gov (United States)

    Liu, Zhong-Li; Zhang, Xiu-Lu; Cai, Ling-Cang

    2015-09-21

    A melting simulation method, the shock melting (SM) method, is proposed and proved to be able to determine the melting curves of materials accurately and efficiently. The SM method, which is based on the multi-scale shock technique, determines melting curves by preheating and/or prepressurizing materials before shock. This strategy was extensively verified using both classical and ab initio molecular dynamics (MD). First, the SM method yielded the same satisfactory melting curve of Cu with only 360 atoms using classical MD, compared to the results from the Z-method and the two-phase coexistence method. Then, it also produced a satisfactory melting curve of Pd with only 756 atoms. Finally, the SM method combined with ab initio MD cheaply achieved a good melting curve of Al with only 180 atoms, which agrees well with the experimental data and the calculated results from other methods. It turned out that the SM method is an alternative efficient method for calculating the melting curves of materials.

  10. Molecularly imprinted polymer-based bulk optode for the determination of itopride hydrochloride in physiological fluids.

    Science.gov (United States)

    Abdel-Haleem, F M; Madbouly, Adel; El Nashar, R M; Abdel-Ghani, N T

    2016-11-15

    We report here for the first time on the use of Molecularly Imprinted Polymers as modifiers in bulk optodes, Miptode, for the determination of a pharmaceutical compound, itopride hydrochloride as an example in a concentration range of 1×10(-1)-1×10(-4)molL(-1). In comparison to the optode containing the ion exchanger only (Miptode 3), the optode containing the ion exchanger and the MIP particles (Miptode 2) showed improved selectivity over the most lipophilic species, Na(+) and K(+), by more than two orders of magnitude. For instance, the optical selectivity coefficients using Miptode 2, [Formula: see text] , were as follow: NH4(+)˂-6; Na(+)=-4.0, which were greatly enhanced in comparison with that obtained by Miptode 3. This work opens a new avenue for using miptodes for the determination of all the pharmaceutical preparations without the need for the development of new ionophores. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. Determination of the activity of a molecular solute in saturated solution

    International Nuclear Information System (INIS)

    Nordstroem, Fredrik L.; Rasmuson, Ake C.

    2008-01-01

    Prediction of the solubility of a solid molecular compound in a solvent, as well as, estimation of the solution activity coefficient from experimental solubility data both require estimation of the activity of the solute in the saturated solution. The activity of the solute in the saturated solution is often defined using the pure melt at the same temperature as the thermodynamic reference. In chemical engineering literature also the activity of the solid is usually defined on the same reference state. However, far below the melting temperature, the properties of this reference state cannot be determined experimentally, and different simplifications and approximations are normally adopted. In the present work, a novel method is presented to determine the activity of the solute in the saturated solution (=ideal solubility) and the heat capacity difference between the pure supercooled melt and solid. The approach is based on rigorous thermodynamics, using standard experimental thermodynamic data at the melting temperature of the pure compound and solubility measurements in different solvents at various temperatures. The method is illustrated using data for ortho-, meta-, and para-hydroxybenzoic acid, salicylamide and paracetamol. The results show that complete neglect of the heat capacity terms may lead to estimations of the activity that are incorrect by a factor of 12. Other commonly used simplifications may lead to estimations that are only one-third of the correct value

  12. Determination of the activity of a molecular solute in saturated solution

    Energy Technology Data Exchange (ETDEWEB)

    Nordstroem, Fredrik L. [Department of Chemical Engineering and Technology, Royal Institute of Technology, 100 44 Stockholm (Sweden); Rasmuson, Ake C. [Department of Chemical Engineering and Technology, Royal Institute of Technology, 100 44 Stockholm (Sweden)], E-mail: rasmuson@ket.kth.se

    2008-12-15

    Prediction of the solubility of a solid molecular compound in a solvent, as well as, estimation of the solution activity coefficient from experimental solubility data both require estimation of the activity of the solute in the saturated solution. The activity of the solute in the saturated solution is often defined using the pure melt at the same temperature as the thermodynamic reference. In chemical engineering literature also the activity of the solid is usually defined on the same reference state. However, far below the melting temperature, the properties of this reference state cannot be determined experimentally, and different simplifications and approximations are normally adopted. In the present work, a novel method is presented to determine the activity of the solute in the saturated solution (=ideal solubility) and the heat capacity difference between the pure supercooled melt and solid. The approach is based on rigorous thermodynamics, using standard experimental thermodynamic data at the melting temperature of the pure compound and solubility measurements in different solvents at various temperatures. The method is illustrated using data for ortho-, meta-, and para-hydroxybenzoic acid, salicylamide and paracetamol. The results show that complete neglect of the heat capacity terms may lead to estimations of the activity that are incorrect by a factor of 12. Other commonly used simplifications may lead to estimations that are only one-third of the correct value.

  13. Ex vivo irradiation of human blood to determine DNA damage using molecular techniques

    International Nuclear Information System (INIS)

    Montes, Angel; Agapito, Juan

    2014-01-01

    Biological dosimetry is the assessment of absorbed dose in individuals exposed to ionizing radiation from blood samples based on the radiation induced damage in cellular DNA. The aim of this study was to determine the damage in the DNA through the assessment of an experimental ex vivo assay using irradiated samples of human blood cells. For this purpose, blood samples were irradiated at low doses (<100 mGy) considering the following parameters: blood volume (3mL), temperature (37 °C) and incubation time (0.5, 2, 4, 8 and 24 h). Dose values were: 0, 12.5, 25 and 50 mGy using Cesium -137 gamma rays at 662 keV and a dose rate of 38.46 mGy/h. The qualitative damage in the genomic DNA was determined using agarose gel electrophoresis and polymerase chain reaction (PCR) for the p53 gene in a sequence of 133 pb of exon 7, related to the protein that acts in the cell repair process. The results of the qualitative analysis showed no degradation of genomic DNA; also an increase in the DNA concentration was observed up to the fourth hour of incubation, finding maximum values for all doses in the two samples. As a conclusion, the effects of ionizing radiation at doses used in this experiment do not generate a detectable damage, by means of molecular techniques such as those used in the present study. (authors).

  14. Characterization of Angiotensin II Molecular Determinants Involved in AT1 Receptor Functional Selectivity.

    Science.gov (United States)

    Domazet, Ivana; Holleran, Brian J; Richard, Alexandra; Vandenberghe, Camille; Lavigne, Pierre; Escher, Emanuel; Leduc, Richard; Guillemette, Gaétan

    2015-06-01

    The octapeptide angiotensin II (AngII) exerts a variety of cardiovascular effects through the activation of the AngII type 1 receptor (AT1), a G protein-coupled receptor. The AT1 receptor engages and activates several signaling pathways, including heterotrimeric G proteins Gq and G12, as well as the extracellular signal-regulated kinases (ERK) 1/2 pathway. Additionally, following stimulation, βarrestin is recruited to the AT1 receptor, leading to receptor desensitization. It is increasingly recognized that specific ligands selectively bind and favor the activation of some signaling pathways over others, a concept termed ligand bias or functional selectivity. A better understanding of the molecular basis of functional selectivity may lead to the development of better therapeutics with fewer adverse effects. In the present study, we developed assays allowing the measurement of six different signaling modalities of the AT1 receptor. Using a series of AngII peptide analogs that were modified in positions 1, 4, and 8, we sought to better characterize the molecular determinants of AngII that underlie functional selectivity of the AT1 receptor in human embryonic kidney 293 cells. The results reveal that position 1 of AngII does not confer functional selectivity, whereas position 4 confers a bias toward ERK signaling over Gq signaling, and position 8 confers a bias toward βarrestin recruitment over ERK activation and Gq signaling. Interestingly, the analogs modified in position 8 were also partial agonists of the protein kinase C (PKC)-dependent ERK pathway via atypical PKC isoforms PKCζ and PKCι. Copyright © 2015 by The American Society for Pharmacology and Experimental Therapeutics.

  15. The roles of bulk and interfacial molecular orientations in determining the performance of organic bilayer solar cells

    KAUST Repository

    Ngongang Ndjawa, Guy O.

    2014-09-09

    Molecular orientation plays a significant role in determining the performance of small molecule solar cells. Key photovoltaic processes in these cells are strongly dependent on how the molecules are oriented in the active layer. We isolate contributions arising from the bulk molecular orientations vs. those from interfacial orientations in ZnPc/C60 bilayer systems and we probe these contributions by comparing device pairs in which only the bulk or the interface differ. By controlling the orientation in the bulk the current can be strongly modulated, whereas controlling the interfacial molecular orientation and degree of intermixing mediate the voltage.

  16. The roles of bulk and interfacial molecular orientations in determining the performance of organic bilayer solar cells

    KAUST Repository

    Ngongang Ndjawa, Guy O.; Graham, Kenneth R.; Conron, Sarah; Erwin, Patrick; Li, Ruipeng; Chou, Kang Wei; Burkhard, George; Krishnan Jagadamma, Lethy; Hoke, Eric T.; McGehee, Michael D.; Thompson, Mark E.; Amassian, Aram

    2014-01-01

    Molecular orientation plays a significant role in determining the performance of small molecule solar cells. Key photovoltaic processes in these cells are strongly dependent on how the molecules are oriented in the active layer. We isolate contributions arising from the bulk molecular orientations vs. those from interfacial orientations in ZnPc/C60 bilayer systems and we probe these contributions by comparing device pairs in which only the bulk or the interface differ. By controlling the orientation in the bulk the current can be strongly modulated, whereas controlling the interfacial molecular orientation and degree of intermixing mediate the voltage.

  17. 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

  18. 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.

  19. The analytic gradient with a reduced molecular orbital space for the equation-of-motion coupled-cluster theory: systematic study of the magnitudes and trends in simple molecules

    International Nuclear Information System (INIS)

    Baeck, Kyoung K.; Jeon, Sang Il

    2000-01-01

    The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MO s but also some of the outermost virtual MO s can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MO s , the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N 2 , AlCl, SiS, P 2 , BCl, AlF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31G and the aug-cc-pVTZ basis sets are employed for all molecules except GeSe for which the 6-311 G and the TZV+f basis sets are used. It is shown that the magnitudes of the drop MO effects are about 0.005 A in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MO s correspond to (1s), (1s,2s,2p), and (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HCN are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very small MO space for qualitative study of valence excited states

  20. Targeting acetylcholinesterase: identification of chemical leads by high throughput screening, structure determination and molecular modeling.

    Directory of Open Access Journals (Sweden)

    Lotta Berg

    Full Text Available Acetylcholinesterase (AChE is an essential enzyme that terminates cholinergic transmission by rapid hydrolysis of the neurotransmitter acetylcholine. Compounds inhibiting this enzyme can be used (inter alia to treat cholinergic deficiencies (e.g. in Alzheimer's disease, but may also act as dangerous toxins (e.g. nerve agents such as sarin. Treatment of nerve agent poisoning involves use of antidotes, small molecules capable of reactivating AChE. We have screened a collection of organic molecules to assess their ability to inhibit the enzymatic activity of AChE, aiming to find lead compounds for further optimization leading to drugs with increased efficacy and/or decreased side effects. 124 inhibitors were discovered, with considerable chemical diversity regarding size, polarity, flexibility and charge distribution. An extensive structure determination campaign resulted in a set of crystal structures of protein-ligand complexes. Overall, the ligands have substantial interactions with the peripheral anionic site of AChE, and the majority form additional interactions with the catalytic site (CAS. Reproduction of the bioactive conformation of six of the ligands using molecular docking simulations required modification of the default parameter settings of the docking software. The results show that docking-assisted structure-based design of AChE inhibitors is challenging and requires crystallographic support to obtain reliable results, at least with currently available software. The complex formed between C5685 and Mus musculus AChE (C5685•mAChE is a representative structure for the general binding mode of the determined structures. The CAS binding part of C5685 could not be structurally determined due to a disordered electron density map and the developed docking protocol was used to predict the binding modes of this part of the molecule. We believe that chemical modifications of our discovered inhibitors, biochemical and biophysical

  1. On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination

    International Nuclear Information System (INIS)

    Panjikar, Santosh; Parthasarathy, Venkataraman; Lamzin, Victor S.; Weiss, Manfred S.; Tucker, Paul A.

    2009-01-01

    The combination of molecular replacement and single-wavelength anomalous diffraction improves the performance of automated structure determination with Auto-Rickshaw. A combination of molecular replacement and single-wavelength anomalous diffraction phasing has been incorporated into the automated structure-determination platform Auto-Rickshaw. The complete MRSAD procedure includes molecular replacement, model refinement, experimental phasing, phase improvement and automated model building. The improvement over the standard SAD or MR approaches is illustrated by ten test cases taken from the JCSG diffraction data-set database. Poor MR or SAD phases with phase errors larger than 70° can be improved using the described procedure and a large fraction of the model can be determined in a purely automatic manner from X-ray data extending to better than 2.6 Å resolution

  2. Orbits 2nd order singularity-free solutions

    CERN Document Server

    Xu, Guochang

    2014-01-01

    In its 2nd edition, this book covers the theory of satellite orbits, derives the complete solutions of orbital disturbances, describes the algorithms of orbits determination and the applications of the theory to the phenomenon of physical satellite formation.

  3. Molecular determinants of the interaction between Doa1 and Hse1 involved in endosomal sorting.

    Science.gov (United States)

    Han, Seungsu; Shin, Donghyuk; Choi, Hoon; Lee, Sangho

    2014-03-28

    Yeast Doa1/Ufd3 is an adaptor protein for Cdc48 (p97 in mammal), an AAA type ATPase associated with endoplasmic reticulum-associated protein degradation pathway and endosomal sorting into multivesicular bodies. Doa1 functions in the endosomal sorting by its association with Hse1, a component of endosomal sorting complex required for transport (ESCRT) system. The association of Doa1 with Hse1 was previously reported to be mediated between PFU domain of Doa1 and SH3 of Hse1. However, it remains unclear which residues are specifically involved in the interaction. Here we report that Doa1/PFU interacts with Hse1/SH3 with a moderate affinity of 5 μM. Asn-438 of Doa1/PFU and Trp-254 of Hse1/SH3 are found to be critical in the interaction while Phe-434, implicated in ubiquitin binding via a hydrophobic interaction, is not. Small-angle X-ray scattering measurements combined with molecular docking and biochemical analysis yield the solution structure of the Doa1/PFU:Hse1/SH3 complex. Taken together, our results suggest that hydrogen bonding is a major determinant in the interaction of Doa1/PFU with Hse1/SH3. Copyright © 2014 Elsevier Inc. All rights reserved.

  4. Molecular Determinants for Substrate Interactions with the Glycine Transporter GlyT2.

    Science.gov (United States)

    Carland, Jane E; Thomas, Michael; Mostyn, Shannon N; Subramanian, Nandhitha; O'Mara, Megan L; Ryan, Renae M; Vandenberg, Robert J

    2018-03-21

    Transporters in the SLC6 family play key roles in regulating neurotransmission and are the targets for a wide range of therapeutics. Important insights into the transport mechanisms and the specificity of drug interactions of SLC6 transporters have been obtained from the crystal structures of a bacterial homologue of the family, LeuT Aa , and more recently the Drosophila dopamine transporter and the human serotonin transporter. However, there is disputed evidence that the bacterial leucine transporter, LeuT Aa , contains two substrate binding sites that work cooperatively in the mechanism of transport, with the binding of a second substrate being required for the release of the substrate from the primary site. An alternate proposal is that there may be low affinity binding sites that serve to direct the flow of substrates to the primary site. We have used a combination of molecular dynamics simulations of substrate interactions with a homology model of GlyT2, together with radiolabeled amino acid uptake assays and electrophysiological analysis of wild-type and mutant transporters, to provide evidence that substrate selectivity of GlyT2 is determined entirely by the primary substrate binding site and, furthermore, if a secondary site exists then it is a low affinity nonselective amino acid binding site.

  5. Probing the molecular determinants of aniline dioxygenase substrate specificity by saturation mutagenesis.

    Science.gov (United States)

    Ang, Ee L; Obbard, Jeffrey P; Zhao, Huimin

    2007-02-01

    Aniline dioxygenase is a multicomponent Rieske nonheme-iron dioxygenase enzyme isolated from Acinetobacter sp. strain YAA. Saturation mutagenesis of the substrate-binding pocket residues, which were identified using a homology model of the alpha subunit of the terminal dioxygenase (AtdA3), was used to probe the molecular determinants of AtdA substrate specificity. The V205A mutation widened the substrate specificity of aniline dioxygenase to include 2-isopropylaniline, for which the wild-type enzyme has no activity. The V205A mutation also made 2-isopropylaniline a better substrate for the enzyme than 2,4-dimethylaniline, a native substrate of the wild-type enzyme. The I248L mutation improved the activity of aniline dioxygenase against aniline and 2,4-dimethylaniline approximately 1.7-fold and 2.1-fold, respectively. Thus, it is shown that the alpha subunit of the terminal dioxygenase indeed plays a part in the substrate specificity as well as the activity of aniline dioxygenase. Interestingly, the equivalent residues of V205 and I248 have not been previously reported to influence the substrate specificity of other Rieske dioxygenases. These results should facilitate future engineering of the enzyme for bioremediation and industrial applications.

  6. Molecular Determination of Fasciola Spp. Isolates from Domestic Ruminants Fecal Samples in the Northwest of Iran

    Science.gov (United States)

    IMANI BARAN, Abbas; CHERAGHI SARAY, Habib; KATIRAEE, Farzad

    2017-01-01

    Background: Fasciola species are the main causes for fascioliasis with great financial losses and are among the most important food/water-borne parasites worldwide. The basic proceedings such as epidemiology and effective control of fascioliasis rely mainly on precise identification of Fasciola species. The present study was conducted to determine the Fasciola species in ruminant fecal samples from East Azerbaijan Province in Iran. Methods: Overall, 2012 fecal samples were collected and processed initially for microscopic examination of Fasciola eggs in 2014–15. Then, recovered eggs were subjected to molecular identification. A fragment of 618 bp of the 28S rRNA gene pertaining to Fasciola genus was amplified under PCR. The amplified fragment was restricted by fast digest Ava II enzyme in order to a Restriction Fragment Length Polymorphism. Results: Based on microscopic examination, 72 samples were infected, from which, 10 and 62 cases pertained to cattle and sheep samples respectively. Based on RFLP, the PCR products restricted by the Ava II restriction enzyme produced 529 bp fragments only. According to the positive controls, all restriction patterns were related to Fasciola hepatica, while no restriction patterns were linked to F. gigantica. Conclusion: Based on PCR-RFLP, F. hepatica was dominant species in animals of the studied areas and no evidence of F. gigantica was observed. Therefore, further field studies to verify these results are suggested. PMID:28761485

  7. Determination of malachite green in aquatic products based on magnetic molecularly imprinted polymers.

    Science.gov (United States)

    Lin, Zheng-zhong; Zhang, Hong-yuan; Peng, Ai-hong; Lin, Yi-dong; Li, Lu; Huang, Zhi-yong

    2016-06-01

    Magnetic molecularly imprinted polymers (MMIPs) were synthesized through precipitation polymerization using malachite green (MG) as template, methacrylic acid as monomer, ethylene dimethacrylate as crosslinker, and Fe3O4 magnetite as magnetic component. MMIPs were characterized by scanning electron microscopy, Fourier transform infrared spectrometry, and vibrating sample magnetometry. Under the optimum condition, the MMIPs obtained exhibited quick binding kinetics and high affinity to MG in the solution. Scatchard plot analysis revealed that the MMIPs contained only one type of binding site with dissociation constant of 24.0 μg mL(-1). The selectivity experiment confirmed that the MMIPs exhibited higher selective binding capacity for MG than its structurally related compound (e.g., crystal violet). As a sorbent for the extraction of MG in sample preparation, MMIPs together with the absorbed analytes could easily be separated from the sample matrix with an external magnet. After elution with methanol/acetic acid (9:1, v/v), MG in the eluent was determined by high-performance liquid chromatography coupled with UV detector with recoveries of 94.0-115%. Results indicated that the as-prepared MMIPs are promising materials for MG analysis in aquatic products. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. Molecular epidemiology of Bordetella pertussis in Cambodia determined by direct genotyping of clinical specimens.

    Science.gov (United States)

    Moriuchi, Takumi; Vichit, Ork; Vutthikol, Yong; Hossain, Md Shafiqul; Samnang, Chham; Toda, Kohei; Grabovac, Varja; Hiramatsu, Yukihiro; Otsuka, Nao; Shibayama, Keigo; Kamachi, Kazunari

    2017-09-01

    This study sought to determine the genotypes of circulating Bordetella pertussis, the causative agent of pertussis, in Cambodia by direct molecular typing of clinical specimens. DNA extracts from nasopharyngeal swabs obtained from 82 pertussis patients in 2008-2016 were analyzed by multilocus variable-number tandem repeat analysis (MLVA). B. pertussis virulence-associated allelic genes (ptxA, prn, and fim3) and the pertussis toxin promoter ptxP were also investigated by DNA sequence-based typing. Forty-four DNA extracts (54%) yielded a complete MLVA profile, and these were sorted into 8 MLVA types (MT18, MT26, MT27, MT29, MT43, MT72, MT95, and MT200). MT27 and MT29, which are common in developed countries, were the predominant strain types (total 73%). The predominant profile of virulence-associated allelic genes was the combination of ptxP3/ptxA1/prn2/fim3A (48%). MT27 strains were detected during the entire study period, whereas MT29 strains were only found in 2014-2016. The B. pertussis population in Cambodia, where a whole-cell pertussis vaccine (WCV) has been continuously used, resembled those observed previously in developed countries where acellular pertussis vaccines are used. Circulating B. pertussis strains in Cambodia were distinct from those in other countries using WCVs. Copyright © 2017 The Author(s). Published by Elsevier Ltd.. All rights reserved.

  9. Benchmark Evaluation of True Single Molecular Sequencing to Determine Cystic Fibrosis Airway Microbiome Diversity

    Directory of Open Access Journals (Sweden)

    Andrea Hahn

    2018-05-01

    Full Text Available Cystic fibrosis (CF is an autosomal recessive disease associated with recurrent lung infections that can lead to morbidity and mortality. The impact of antibiotics for treatment of acute pulmonary exacerbations on the CF airway microbiome remains unclear with prior studies giving conflicting results and being limited by their use of 16S ribosomal RNA sequencing. Our primary objective was to validate the use of true single molecular sequencing (tSMS and PathoScope in the analysis of the CF airway microbiome. Three control samples were created with differing amounts of Burkholderia cepacia, Pseudomonas aeruginosa, and Prevotella melaninogenica, three common bacteria found in cystic fibrosis lungs. Paired sputa were also obtained from three study participants with CF before and >6 days after initiation of antibiotics. Antibiotic resistant B. cepacia and P. aeruginosa were identified in concurrently obtained respiratory cultures. Direct sequencing was performed using tSMS, and filtered reads were aligned to reference genomes from NCBI using PathoScope and Kraken and unique clade-specific marker genes using MetaPhlAn. A total of 180–518 K of 6–12 million filtered reads were aligned for each sample. Detection of known pathogens in control samples was most successful using PathoScope. In the CF sputa, alpha diversity measures varied based on the alignment method used, but similar trends were found between pre- and post-antibiotic samples. PathoScope outperformed Kraken and MetaPhlAn in our validation study of artificial bacterial community controls and also has advantages over Kraken and MetaPhlAn of being able to determine bacterial strains and the presence of fungal organisms. PathoScope can be confidently used when evaluating metagenomic data to determine CF airway microbiome diversity.

  10. Molecular characterization and determination of antimicrobial resistance of Mycoplasma gallisepticum isolated from chickens.

    Science.gov (United States)

    Pakpinyo, Somsak; Sasipreeyajan, Jiroj

    2007-11-15

    In this study, three consecutive approaches of molecular characterization, determination of minimum inhibitory concentration (MIC) and antimicrobial tested on Mycoplasma gallisepticum (MG) isolated from chicken farms were investigated. These approaches were conducted between 2004 and 2005 to 134 MG samples collected from five different regions of the intensive farming area of Thailand. Twenty MG isolates and four reference strains including S6, F, ts-11, and 6/85 were classified according to Random Amplification of Polymorphic DNA (RAPD) patterns prior to the antimicrobial tests. These isolates exhibited 5 different genotypes (A-E). Consequently, MG isolates representing each genotype were tested on 11 registered antibiotics. The levels of MIC were determined. Three antibiotics, doxycycline (0.20 microg/ml), tiamulin (0.10 microg/ml), and tylosin (0.33 microg/ml), gave the least MICs among all effective drugs. Break point comparisons of each antimicrobial suggested that the MG isolates were most sensitive to lincomycin, oxytetracycline, tiamulin, and tylosin. Some MG isolates had an intermediate effect on josamycin and were resistant to enrofloxacin and erythromycin. Our results also indicated that MG isolated and collected from the region and nearby districts had similar RAPD patterns showing properties of antimicrobial resistance. The RAPD patterns may imply the frequent use of antibiotics and a resistant strain of MG. This is the first report of genetic characterization using RAPD reflected by the levels of MIC against MG. The information is useful to plan for prophylactic and therapeutic impacts on the poultry industry especially in the area of intensive use of antibiotics.

  11. Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method

    Directory of Open Access Journals (Sweden)

    Masanori Tachikawa

    2013-05-01

    Full Text Available We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Our study clearly demonstrated that the geometrical changes of hydrogen-bonds induced by H/D isotope effect (called geometrical isotope effect: GIE is the dominant factor of deuterium isotope effect on 13C chemical shift.

  12. Studies of the electron density in the highest occupied molecular orbitals of PH 3, PF 3 and P(CH 3) 3 by electron momentum spectroscopy and Hartree-Fock, MRSD-CI and DFT calculations

    Science.gov (United States)

    Rolke, J.; Brion, C. E.

    1996-06-01

    The spherically averaged momentum profiles for the highest occupied molecular orbitals of PF 3 and P(CH 3) 3 have been obtained by electron momentum spectroscopy. The measurements provide a stringent test of basis set effects and the quality of ab-initio methods in the description of these larger molecular systems. As in previous work on the methyl-substituted amines, intuitive arguments fail to predict the correct amount of s- and p-type contributions to the momentum profile while delocalized molecular orbital concepts provide a more adequate description of the HOMOs. The experimental momentum profiles have been compared with theoretical momentum profiles calculated at the level of the target Hartree-Fock approximation with a range of basis sets. New Hartree-Fock calculations are also presented for the HOMO of PH 3 and compared to previously published experimental and theoretical momentum profiles. The experimental momentum profiles have further been compared to calculations at the level of the target Kohn-Sham approximation using density functional theory with the local density approximation and also with gradient corrected (non-local) exchange correlation potentials. In addition, total energies and dipole moments have been calculated for all three molecules by the various theoretical methods and compared to experimental values. Calculated 'density difference maps' show the regions where the HOMO momentum and position electron densities of PF 3 and P(CH 3) 3 change relative to the corresponding HOMO density of PH 3. The results suggest that methyl groups have an electron-attracting effect (relative to H) on the HOMO charge density in trimethyl phosphines. These conclusions are supported by a consideration of dipole moments and the 31P NMR chemical shifts for PH 3, PF 3 and P(CH 3) 3.

  13. Targeted Molecular Dynamics to determine Focal Adhesion Targeting Domain Folding Intermediates

    Directory of Open Access Journals (Sweden)

    Pallavi Mohanty

    2017-10-01

    Full Text Available The Focal adhesion kinase (FAT domain of Focal Adhesion Kinase is a four helical bundle known for conformational plasticity. FAT adopts two distinctly different conformations i.e., close (cFAT and arm-exchanged (aeFAT states under native conditions [1]. The slow transition from cFAT to aeFAT is likely to proceed through an open intermediate state that allows YENV motif to attain β-turn conformation and phosphorylation of Y925 by Src kinases [2]. The two end states of FAT are known to interact with Paxillin and are responsible for maintaining steady state in Heart while intermediate conformation interacts with Grb2-SH2 leading to Pathological Cardiac Hypertrophy (PAH [2]. 10ns Targeted Molecular Dynamics (TMD was done between c- and aeFAT in order to explore the conformational transition and to capture pathologically relevant oFAT. Cluster and dynamic cross correlation analysis (DCCA of TMD generated trajectory was done and the selected FAT intermediate was docked with Grb2-SH2 using HADDOCK v2.2 docking followed by molecular dynamics. Conservation analysis of FAT-Grb2 binding site was done using CONSURF [3]. A Pharmacophore FAT-Grb2 complex was generated using SPARKv1.2 and submitted for Virtual screening using BLAZE v4. Drug likeliness and ADMET properties were calculated using MOLINSPIRATION tool. TMD reveals six clusters and DCCA showed positively and negatively correlated region along the transition pathway. Intermediates with competence for Grb2 interaction were docked with Grb2 and best binding complex was further refined. MMPBSA binding energy calculations revealed the best binding pose where the phosphorylated YENV motif of Human FAT interacted with a charged and hydrophobic pocket of Grb2. The conservation analysis showed that the charged pocket was more conserved in comparison with the hydrophobic pocket, hence providing useful insights on binding and specificity determining residues in Grb2. Virtual screening using the pharmacophore

  14. Knots Untie: Molecular Determinants Involved in Knot Formation Induced by Pseudomonas savastanoi in Woody Hosts

    Directory of Open Access Journals (Sweden)

    Eloy Caballo-Ponce

    2017-06-01

    Full Text Available The study of the molecular basis of tree diseases is lately receiving a renewed attention, especially with the emerging perception that pathogens require specific pathogenicity and virulence factors to successfully colonize woody hosts. Pathosystems involving woody plants are notoriously difficult to study, although the use of model bacterial strains together with genetically homogeneous micropropagated plant material is providing a significant impetus to our understanding of the molecular determinants leading to disease. The gammaproteobacterium Pseudomonas savastanoi belongs to the intensively studied Pseudomonas syringae complex, and includes three pathogenic lineages causing tumorous overgrowths (knots in diverse economically relevant trees and shrubs. As it occurs with many other bacteria, pathogenicity of P. savastanoi is dependent on a type III secretion system, which is accompanied by a core set of at least 20 effector genes shared among strains isolated from olive, oleander, and ash. The induction of knots of wild-type size requires that the pathogen maintains adequate levels of diverse metabolites, including the phytohormones indole-3-acetic acid and cytokinins, as well as cyclic-di-GMP, some of which can also regulate the expression of other pathogenicity and virulence genes and participate in bacterial competitiveness. In a remarkable example of social networking, quorum sensing molecules allow for the communication among P. savastanoi and other members of the knot microbiome, while at the same time are essential for tumor formation. Additionally, a distinguishing feature of bacteria from the P. syringae complex isolated from woody organs is the possession of a 15 kb genomic island (WHOP carrying four operons and three other genes involved in degradation of phenolic compounds. Two of these operons mediate the catabolism of anthranilate and catechol and, together with another operon, are required for the induction of full-size tumors

  15. Determination of fusaric acid in maize using molecularly imprinted SPE clean-up

    Science.gov (United States)

    A new liquid chromatography method to detect fusaric acid in maize is reported based on molecularly imprinted polymer solid phase extraction clean-up (MISPE) using mimic-templated molecularly-imprinted polymers. Picolinic acid was used as a toxin analog for imprinting polymers during a thermolytic s...

  16. Determination of molecular markers associated with anthesis-silking interval in maize

    International Nuclear Information System (INIS)

    Simpson, J.

    1998-01-01

    Maize lines contrasting in anthesis-silking, interval (ASI), a trait strongly linked to drought tolerance, have been analyzed under different water stress conditions in the field and with molecular markers. Correlation of marker and field data has revealed molecular markers strongly associated with flowering and yield traits. (author)

  17. Identity and quantity of microorganisms in necrotising fasciitis determined by culture and molecular methods

    DEFF Research Database (Denmark)

    Rudkjøbing, Vibeke Børsholt; Thomsen, Trine Rolighed; Nielsen, Per Halkjær

    communities were more common by molecular methods than culture. Correspondence between findings by culture and molecular methods indicates that the latter may be an appropriate method. The advantages of using molecular methods are: 1) identification of the pathogen(s) even when antibiotics have been...... involved in the disease may add to the knowledge of NF pathogenesis and influence the administration of antibiotics, thereby potentially improving the outcome for the patients. In this study the aim was to investigate the applicability of different molecular methods as compared to standard culture......-based methods. We investigated the microbial communities in 21 samples obtained during debridement of NF patients (n=8). Samples were examined by standard bacteriological examination (culture and microscopy) at Rigshospitalet (Copenhagen, Denmark) and a range of molecular methods. The best DNA extraction...

  18. Unexpected covalency from actinide 5f orbital interactions (An = Th, U, Np, Pu) determined from chlorine K-edge X-ray absorption spectroscopy and electronic structure theory

    International Nuclear Information System (INIS)

    Clark, D.L.; Batista, E.R.; Boland, K.S.

    2010-01-01

    We have employed Cl K-edge XAS and multiple levels of sophisticated electronic structure calculations on a series of simple octahedral light actinide (Th, U, Np, Pu) chloride salts, AnCl 6 n- in order to assess the relative roles of the valence 5f and 6d orbitals in chemical bonding. Chlorine K-edge X-ray absorption spectroscopy on AnCl 6 n- (An = Th, U, Np, Pu) systems indicates the presence of covalent interactions between both Cl 3p and An 5f and 6d orbitals, with the relative contributions changing across the series. Electronic structure calculations indicate the predominant covalent interactions are expected to occur through An-Cl bonding via t 1u and t 2u interactions with the An 5f orbitals, and through t 2g and e g interactions with An 6d orbitals. For the Cl K-edge data therefore, we expect bound state transitions from Cl 1s → e g (σ), t 2g (π), and t 1u (σ + π) orbitals. Qualitatively, the Cl K-edge data fulfills these expectations

  19. Meteoroid Orbits from Observations

    Science.gov (United States)

    Campbell-Brown, Margaret

    2018-04-01

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

  20. [1012.5676] The Exoplanet Orbit Database

    Science.gov (United States)

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