WorldWideScience

Sample records for randomly oriented molecules

  1. Quick synthesis of highly aligned or randomly oriented nanofibrous structures composed of C60 molecules via self-assembly

    International Nuclear Information System (INIS)

    Kurosu, Shunji; Fukuda, Takahiro; Maekawa, Toru

    2013-01-01

    Assemblies, which are composed of nanoparticles such as nanofibres, have been intensively studied in recent years. This has particularly been the case in the field of biomedicine, where the aim is to develop efficient methodologies for capturing and separating target biomolecules and cells and/or encouraging bio-chemical reactions, utilizing the extremely high surface area to volume ratio of assemblies. There is an urgent need for the development of a quick synthesis method of forming nanofibrous structures on the surface of biomedical microchips and devices for the investigation of the interactions between biomolecules/cells and the nanostructures. Here, we produce nanofibrous structures composed of C 60 molecules, which are aligned in one direction or randomly oriented, by dissolving C 60 molecules and sulphur in benzene and evaporating a droplet of the solution on a glass substrate under appropriate conditions. The synthesis time is as short as 30 s. Sulphur is extracted and nanofibres are crystallized by leaving them in supercritical carbon dioxide. (paper)

  2. Nanoscale charge localization induced by random orientations of organic molecules in hybrid perovskite CH3NH3PbI3

    Science.gov (United States)

    Ma, Jie; Wang, Lin-Wang

    2015-03-01

    Perovskite-based solar cells have achieved high solar-energy conversion efficiencies and attracted wide attentions nowadays. Despite the rapid progress in solar-cell devices, many fundamental issues of the hybrid perovskites have not been fully understood. Experimentally, it is well known that in CH3NH3PbI3, the organic molecules CH3NH3 are randomly orientated at the room temperature, but the impact of the random molecular orientation has not been investigated. Using linear-scaling ab-initiomethods, we have calculated the electronic structures of the tetragonal phase of CH3NH3PbI3 with randomly orientated organic molecules in large supercells up to ~20,000 atoms. Due to the dipole moment of the organic molecule, the random orientation creates a novel system with long-range potential fluctuations unlike alloys or other conventional disordered systems. We find that the charge densities of the conduction-band minimum and the valence-band maximum are localized separately in nanoscales due to the potential fluctuations. The charge localization causes electron-hole separation and reduces carrier recombination rates, which may contribute to the long carrier lifetime observed in experiments. We have also proposed a model to explain the charge localization.

  3. Molecule-oriented programming in Java

    NARCIS (Netherlands)

    Bergstra, J.A.

    2002-01-01

    Molecule-oriented programming is introduced as a programming style carrying some perspective for Java. A sequence of examples is provided. Supporting the development of the molecule-oriented programming style several matters are introduced and developed: profile classes allowing the representation

  4. NMR of dielectrically oriented molecules

    International Nuclear Information System (INIS)

    Ruessink, B.H.

    1986-01-01

    General information on experimental aspects of EFNMR is given. It is shown that the complete 14 N quadrupole tensor (qct) of pyridine and pyrimidine in the liquid state is accessible to EFNMR. Information obtained about 17 O qct in liquid nitromethane, is compared with results from other techniques. The 33 S qct in liquid sulfolane is investigated. The EFNMR results, combined with those from spin-lattice relaxation time measurements and from Hartree-Fock-Slater MO calculations, allowed the complete assignment of the 33 S qct. The quadrupole coupling of both 10 B and 11 B in a carborane compound is investigated and, together with the results of spin-lattice relaxation time measurements, detailed information about the assignment of the boron qct's could be derived. EFNMR studies of apolar molecules are described. A limitation in EFNMR is the inhomogeneity (delta B) of the magnetic field, which is introduced by the use of non-spinning sample cells. A way out is the detection of zero quantum transitions, their widths being independent of delta B. The results and prospectives of this approach are shown for the simple three spin 1/2 system of acrylonitrile in which the small dipolar proton-proton couplings could be revealed via zero quantum transitions. (Auth.)

  5. Electroluminescence from completely horizontally oriented dye molecules

    Energy Technology Data Exchange (ETDEWEB)

    Komino, Takeshi [Education Center for Global Leaders in Molecular System for Devices, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Japan Science and Technology Agency, ERATO, Adachi Molecular Exciton Engineering Project, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Sagara, Yuta [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Tanaka, Hiroyuki [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan); Oki, Yuji [Japan Science and Technology Agency, ERATO, Adachi Molecular Exciton Engineering Project, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Department of Electronics, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Nakamura, Nozomi [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Fujimoto, Hiroshi [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Fukuoka i" 3-Center for Organic Photonics and Electronics Research (i3-OPERA), Fukuoka 819-0388 (Japan); and others

    2016-06-13

    A complete horizontal molecular orientation of a linear-shaped thermally activated delayed fluorescent guest emitter 2,6-bis(4-(10Hphenoxazin-10-yl)phenyl)benzo[1,2-d:5,4-d′] bis(oxazole) (cis-BOX2) was obtained in a glassy host matrix by vapor deposition. The orientational order of cis-BOX2 depended on the combination of deposition temperature and the type of host matrix. Complete horizontal orientation was obtained when a thin film with cis-BOX2 doped in a 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP) host matrix was fabricated at 200 K. The ultimate orientation of guest molecules originates from not only the kinetic relaxation but also the kinetic stability of the deposited guest molecules on the film surface during film growth. Utilizing the ultimate orientation, a highly efficient organic light-emitting diode with the external quantum efficiency of 33.4 ± 2.0% was realized. The thermal stability of the horizontal orientation of cis-BOX2 was governed by the glass transition temperature (T{sub g}) of the CBP host matrix; the horizontal orientation was stable unless the film was annealed above T{sub g}.

  6. Photochemical dynamics of surface oriented molecules

    International Nuclear Information System (INIS)

    Ho, W.

    1992-01-01

    The period 8/01/91-7/31/92 is the first year of a new project titled ''Photochemical Dynamics of Surface Oriented Molecules'', initiated with DOE Support. The main objective of this project is to understand the dynamics of elementary chemical reactions by studying photochemical dynamics of surface-oriented molecules. In addition, the mechanisms of photon-surface interactions need to be elucidated. The strategy is to carry out experiments to measure the translational energy distribution, as a function of the angle from the surface normal, of the photoproducts by time-of-flight (TOF) technique by varying the photon wavelength, intensity, polarization, and pulse duration. By choosing adsorbates with different bonding configuration, the effects of adsorbate orientation on surface photochemical dynamics can be studied

  7. Field-free orientation of molecules

    DEFF Research Database (Denmark)

    Machholm, Mette; Henriksen, Niels Engholm

    2001-01-01

    The excitation of angular motion, in particular, the creation of a wave packet in the angular degrees of freedom via short-pulse, off-resonant excitation with respect to rotational transitions, was examined. The key result was that field-free time-dependent orientation for a molecule like LiH can...... be generated after the turn-off of a state-of-the-art electromagnetic half-cycle pulse.......The excitation of angular motion, in particular, the creation of a wave packet in the angular degrees of freedom via short-pulse, off-resonant excitation with respect to rotational transitions, was examined. The key result was that field-free time-dependent orientation for a molecule like LiH can...

  8. Orientation of KRb molecules in a switched electrostatic field

    International Nuclear Information System (INIS)

    Huang Yun-Xia; Xu Shu-Wu; Yang Xiao-Hua

    2013-01-01

    We theoretically investigate the orientation of the cold KRb molecules induced in a switched electrostatic field by numerically solving the full time-dependent Schrödinger equation. The results show that the periodic field-free molecular orientation can be realized for the KRb molecules by rapidly switching off the electrostatic field. Meanwhile, by varying the switching times of the electrostatic field, the adiabatic and nonadiabatic interactions of the molecules with the applied field can be realized. Moreover, the influences of the electrostatic field strength and the rotational temperature to the degree of the molecular orientation are studied. The investigations show that increasing the electrostatic field will increase the degree of the molecular orientation, both in the constant-field regime and in the field-free regime, while the increasing of the rotational temperature of the cold molecules will greatly decrease the degree of the molecular orientation. (atomic and molecular physics)

  9. Random walks of oriented particles on fractals

    International Nuclear Information System (INIS)

    Haber, René; Prehl, Janett; Hoffmann, Karl Heinz; Herrmann, Heiko

    2014-01-01

    Random walks of point particles on fractals exhibit subdiffusive behavior, where the anomalous diffusion exponent is smaller than one, and the corresponding random walk dimension is larger than two. This is due to the limited space available in fractal structures. Here, we endow the particles with an orientation and analyze their dynamics on fractal structures. In particular, we focus on the dynamical consequences of the interactions between the local surrounding fractal structure and the particle orientation, which are modeled using an appropriate move class. These interactions can lead to particles becoming temporarily or permanently stuck in parts of the structure. A surprising finding is that the random walk dimension is not affected by the orientation while the diffusion constant shows a variety of interesting and surprising features. (paper)

  10. Orientation of the pigment molecules in the chloroplast

    NARCIS (Netherlands)

    Goedheer, J.C.

    1955-01-01

    Dichroism, absorption anisotropy, and anomal dispersion of birefringence were measured in the big lamellate chloroplasts of Mougeotia. The results of these measurements indicate a certain orientation of the chlorophyll molecules, and to a smaller extent, of the carotenoids in the chloroplast. In

  11. Effects of molecular orientation in the laser ionization of molecules

    International Nuclear Information System (INIS)

    Xinhua Xie; Gerald Jordan; Christopher Ede; Armin Scrinzi

    2006-01-01

    Complete test of publication follows. Time-dependent electron momentum distributions are calculated during ionization of linear molecules by a strong laser pulse and upon recollision. For typical experimental laser parameters, we find a strong influence of molecular orientation and initial state symmetry on the total ionization rates and also on momentum distributions, compared to which the effect of electron correlation is less important for simple molecules. The dynamics of electron release and subsequent recollision with the parent ion largely determines the time-frequency structure of harmonic radiation, which underlies the generation of attosecond XUV pulses and the time-resolved imaging techniques for the electronic structure of molecules. In the present work, the effects of orientation and initial orbital symmetry are investigated by solving the time-dependent Schroedinger equation for a two-dimensional diatomic molecule in the single-active electron approximation. As in the presence of strong external fields recolliding electrons cannot be easily separated from bound electrons, the electron wave packet is probed at some distance from where all electrons can be safety considered as detached. We find that momentum distributions strongly depend on molecular size, orientation of the molecular axis, and node structure of the initial state. In order to determine the momentum spectra at the time of electron release and upon recollision, we classically propagate the Wigner distributions of probed wavepackets backward and forward in time, respectively. We find that the times of peak recollision current can vary strongly with the orientation of the molecule. Moreover, correlation effects on the electron spectra are included using the multi-configuration time-dependent Hartree-Fock method. The calculations are performed in three spatial dimensions with the restriction to cylindrical symmetry, where the molecule is aligned with the laser field. Correlation is studied

  12. Dynamics of molecular stereochemistry via oriented molecule scattering

    International Nuclear Information System (INIS)

    Parker, D.H.; Jalink, H.; Stolte, S.

    1987-01-01

    Crossed-beam reactive scattering experiments employing electrostatic hexapole fields to control the initial collision geometry of chemical reactions are described. New results are presented on the reactions of oriented NO with ozone and oriented N 2 O with Ba. Preliminary results are also given for the oriented CH 3 F + Ca* → CaF* + CH 3 reaction. Recent technical advances in state selection and product detection are detailed. They discuss the effects of rotational coupling and nonzero impact parameters in changing the molecular precollisions orientation selected by the hexapole fields to a different in-collision orientation at the moment of impact with the reaction partner. Uncoupling of l doubling in N 2 O at strong orientation fields is demonstrated via the observed reactive anisotropy. Steric effects are found to govern many aspects of the reactions investigated thus far. Strong correlations are observed of the reactivity, product recoil, and rotational angular momentum distributions with the collisional orientation. These correlations ultimately provide information on the anisotropic part of the reaction potential energy surface. They conclude with a brief outline of possible future directions in oriented molecule scattering

  13. Photostop of iodine atoms from electrically oriented ICl molecules

    International Nuclear Information System (INIS)

    Bao Da-Xiao; Lian-Zhong Deng; Xu Liang; Yin Jian-Ping

    2015-01-01

    The dynamics of photostopping iodine atoms from electrically oriented ICl molecules was numerically studied based on their orientational probability distribution functions. Velocity distributions of the iodine atoms and their production rates were investigated for orienting electrical fields of various intensities. For the ICl precursor beams with an initial rotational temperature of ∼ 1 K, the production of the iodine atoms near zero speed will be improved by about ∼ 5 times when an orienting electrical field of ∼ 200 kV/cm is present. A production rate of ∼ 0.5‰ is obtained for photostopped iodine atoms with speeds less than 10 m/s, which are suitable for magnetic trapping. The electrical orientation of ICl precursors and magnetic trapping of photostopped iodine atoms in situ can be conveniently realized with a pair of charged ring magnets. With the maximal value of the trapping field being ∼ 0.28 T, the largest trapping speed is ∼ 7.0 m/s for the iodine atom. (paper)

  14. Cross sections and spin polarizations of electrons elastically scattered from oriented molecules (CH3I)

    International Nuclear Information System (INIS)

    Fink, M.; Ross, A.W.; Fink, R.J.

    1989-01-01

    Elastic differential cross sections and spin polarizations for electrons elastically scattered from CH 3 I are calculated using the independent atom model. Three molecular orientations with respect to the incident electron wavevector are considered - first, the molecule is oriented randomly, second, the electron wave front and molecular bond are parallel, and third, the wavefront and the bond axis are perpendicular. It will be seen to what extent orientational averaging weakens features of the cross section and spin polarization. The calculations show that cross section and spin polarization measurements are a possible tool for determining the degree of molecular orientation. There is no degeneracy between I-C and C-I in cross section and spin polarization measurements. The results presented here for 200 eV and 600 eV electrons scattered by CH 3 I should be considered as a case study and it should be possible to find molecules and electron energies for which even more dramatic differences between the various orientations between the molecules and the electrons can be expected. (orig.)

  15. Wetting morphologies on randomly oriented fibers.

    Science.gov (United States)

    Sauret, Alban; Boulogne, François; Soh, Beatrice; Dressaire, Emilie; Stone, Howard A

    2015-06-01

    We characterize the different morphologies adopted by a drop of liquid placed on two randomly oriented fibers, which is a first step toward understanding the wetting of fibrous networks. The present work reviews previous modeling for parallel and touching crossed fibers and extends it to an arbitrary orientation of the fibers characterized by the tilting angle and the minimum spacing distance. Depending on the volume of liquid, the spacing distance between fibers and the angle between the fibers, we highlight that the liquid can adopt three different equilibrium morphologies: 1) a column morphology in which the liquid spreads between the fibers, 2) a mixed morphology where a drop grows at one end of the column or 3) a single drop located at the node. We capture the different morphologies observed using an analytical model that predicts the equilibrium configuration of the liquid based on the geometry of the fibers and the volume of liquid.

  16. Nano-sensing of the orientation of fluorescing molecules with active coated nano-particles

    DEFF Research Database (Denmark)

    Arslanagic, Samel; Ziolkowski, Richard W.

    2015-01-01

    The potential of using active coated nano-particles to determine the orientation of fluorescing molecules is reported. By treating each fluorescing molecule as an electric Hertzian dipole, single and multiple fluorescing molecules emitting coherently and incoherently in various orientations...... are considered in the presence of active coated nano-particles. It is demonstrated that in addition to offering a means to determine the orientation of a single molecule or the over-all orientation of the molecules surrounding it, the nature of the far-field response from the active coated nano...

  17. The effect of uniform capture molecule orientation on biosensor sensitivity : dependence on analyte properties

    NARCIS (Netherlands)

    Trilling, A.K.; Harmsen, M.M.; Ruigrok, V.J.; Zuilhof, H.; Beekwilder, J.

    2013-01-01

    Uniform orientation of capture molecules on biosensors has been reported to increase sensitivity. Here it is investigated which analyte properties contribute to sensitivity by orientation. Orientation of capture molecules on biosensors was investigated using variable domains of llama heavy-chain

  18. Orientation of pentacene molecules on SiO2: From a monolayer to the bulk

    International Nuclear Information System (INIS)

    Zheng, Fan; Park, Byoung-Nam; Seo, Soonjoo; Evans, Paul G.; Himpsel, F. J.

    2007-01-01

    Near edge x-ray absorption fine structure (NEXAFS) spectroscopy is used to study the orientation of pentacene molecules within thin films on SiO 2 for thicknesses ranging from monolayers to the bulk (150 nm). The spectra exhibit a strong polarization dependence of the π * orbitals for all films, which indicates that the pentacene molecules are highly oriented. At all film thicknesses the orientation varies with the rate at which pentacene molecules are deposited, with faster rates favoring a thin film phase with different tilt angles and slower rates leading to a more bulklike orientation. Our NEXAFS results extend previous structural observations to the monolayer regime and to lower deposition rates. The NEXAFS results match crystallographic data if a finite distribution of the molecular orientations is included. Damage to the molecules by hot electrons from soft x-ray irradiation eliminates the splitting between nonequivalent π * orbitals, indicating a breakup of the pentacene molecule

  19. Two dimensional NMR of liquids and oriented molecules

    International Nuclear Information System (INIS)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of 13 C and 1 H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface

  20. Two dimensional NMR of liquids and oriented molecules

    Energy Technology Data Exchange (ETDEWEB)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of /sup 13/C and /sup 1/H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface.

  1. Approximative Krieger-Nelkin orientation averaging and anisotropy of water molecules vibrations

    International Nuclear Information System (INIS)

    Markovic, M.I.

    1974-01-01

    Quantum-mechanics approach of water molecules dynamics should be taken into account for precise theoretical calculation of differential scattering cross sections of neutrons. Krieger and Nelkin have proposed an approximate method for averaging orientation of molecules regarding directions of incoming and scattered neutron. This paper shows that this approach can be successfully applied for general shape of water molecule vibration anisotropy

  2. Machine Learning and Infrared Thermography for Fiber Orientation Assessment on Randomly-Oriented Strands Parts

    Science.gov (United States)

    Maldague, Xavier

    2018-01-01

    The use of fiber reinforced materials such as randomly-oriented strands has grown in recent years, especially for manufacturing of aerospace composite structures. This growth is mainly due to their advantageous properties: they are lighter and more resistant to corrosion when compared to metals and are more easily shaped than continuous fiber composites. The resistance and stiffness of these materials are directly related to their fiber orientation. Thus, efficient approaches to assess their fiber orientation are in demand. In this paper, a non-destructive evaluation method is applied to assess the fiber orientation on laminates reinforced with randomly-oriented strands. More specifically, a method called pulsed thermal ellipsometry combined with an artificial neural network, a machine learning technique, is used in order to estimate the fiber orientation on the surface of inspected parts. Results showed that the method can be potentially used to inspect large areas with good accuracy and speed. PMID:29351240

  3. Machine Learning and Infrared Thermography for Fiber Orientation Assessment on Randomly-Oriented Strands Parts.

    Science.gov (United States)

    Fernandes, Henrique; Zhang, Hai; Figueiredo, Alisson; Malheiros, Fernando; Ignacio, Luis Henrique; Sfarra, Stefano; Ibarra-Castanedo, Clemente; Guimaraes, Gilmar; Maldague, Xavier

    2018-01-19

    The use of fiber reinforced materials such as randomly-oriented strands has grown in recent years, especially for manufacturing of aerospace composite structures. This growth is mainly due to their advantageous properties: they are lighter and more resistant to corrosion when compared to metals and are more easily shaped than continuous fiber composites. The resistance and stiffness of these materials are directly related to their fiber orientation. Thus, efficient approaches to assess their fiber orientation are in demand. In this paper, a non-destructive evaluation method is applied to assess the fiber orientation on laminates reinforced with randomly-oriented strands. More specifically, a method called pulsed thermal ellipsometry combined with an artificial neural network, a machine learning technique, is used in order to estimate the fiber orientation on the surface of inspected parts. Results showed that the method can be potentially used to inspect large areas with good accuracy and speed.

  4. Influence of orientation averaging on the anisotropy of thermal neutrons scattering on water molecules

    International Nuclear Information System (INIS)

    Markovic, M. I.; Radunovic, J. B.

    1976-01-01

    Determination of spatial distribution of neutron flux in water, most frequently used moderator in thermal reactors, demands microscopic scattering kernels dependence on cosine of thermal neutrons scattering angle when solving the Boltzmann equation. Since spatial orientation of water molecules influences this dependence it is necessary to perform orientation averaging or rotation-vibrational intermediate scattering function for water molecules. The calculations described in this paper and the obtained results showed that methods of orientation averaging do not influence the anisotropy of thermal neutrons scattering on water molecules, but do influence the inelastic scattering

  5. Ionization of oriented carbonyl sulfide molecules by intense circularly polarized laser pulses

    DEFF Research Database (Denmark)

    Dimitrovski, Darko; Abu-Samha, Mahmoud; Madsen, Lars Bojer

    2011-01-01

    We present combined experimental and theoretical results on strong-field ionization of oriented carbonyl sulfide molecules by circularly polarized laser pulses. The obtained molecular frame photoelectron angular distributions show pronounced asymmetries perpendicular to the direction of the molec......We present combined experimental and theoretical results on strong-field ionization of oriented carbonyl sulfide molecules by circularly polarized laser pulses. The obtained molecular frame photoelectron angular distributions show pronounced asymmetries perpendicular to the direction......-dimensionally-oriented polar molecules, in particular asymmetries in the emission direction of the photoelectrons. In the following article [Phys. Rev. A 83, 023406 (2011)] the focus is to understand strong-field ionization from three-dimensionally-oriented asymmetric top molecules, in particular the suppression of electron...

  6. Density, distribution, and orientation of water molecules inside and outside carbon nanotubes.

    Science.gov (United States)

    Thomas, J A; McGaughey, A J H

    2008-02-28

    The behavior of water molecules inside and outside 1.1, 2.8, 6.9, and 10.4 nm diameter armchair carbon nanotubes (CNTs) is predicted using molecular dynamics simulations. The effects of CNT diameter on mass density, molecular distribution, and molecular orientation are identified for both the confined and unconfined fluids. Within 1 nm of the CNT surface, unconfined water molecules assume a spatially varying density profile. The molecules distribute nonuniformly around the carbon surface and have preferred orientations. The behavior of the unconfined water molecules is invariant with CNT diameter. The behavior of the confined water, however, can be correlated to tube diameter. Inside the 10.4 nm CNT, the molecular behavior is indistinguishable from that of the unconfined fluid. Within the smaller CNTs, surface curvature effects reduce the equilibrium water density and force water molecules away from the surface. This effect changes both the molecular distribution and preferred molecular orientations.

  7. Oriented xenon hydride molecules in the gas phase

    Czech Academy of Sciences Publication Activity Database

    Buck, U.; Fárník, Michal

    2006-01-01

    Roč. 25, č. 4 (2006), s. 583-612 ISSN 0144-235X Grant - others:Deutsche Forschungsgemeinschaft(DE) SFB 357 Institutional research plan: CEZ:AV0Z40400503 Keywords : photofragment translational spectroscopy * charge transfer molecules * low temperature matrices * neutral rare-gas Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.036, year: 2006

  8. Spectral manifestations of orientational motion dynamics of CO molecules in liquid Ar in wings of the CO fundamental band

    International Nuclear Information System (INIS)

    Kondaurov, V.A.; Filippov, N.N.

    1995-01-01

    The shape of the CO fundamental band in the 2000 to 2300 cm -1 range was studied in the IR absorption spectrum of dilute solutions of CO in liquid Ar. The memory function of the orientational motion of the CO molecules was shown to have two maxima indicative of the librational nature of motion of the CO molecules in liquid Ar. The value of the libration frequency v 1 = 34 ± 8 cm -1 allows us to calculate the torque acting on a molecule in the orientating field of the surrounding particles of a liquid. The torque appears to be one-half the value found from the spectral moment analysis of the band. This discrepancy is most likely due to contributions from random torques caused by strong fluctuations of the orientating field. Analysis of the exponential behavior of the band wings permits us to determine the relaxation rate of rotational perturbations, v d = 17 ± 1 cm -1 , in the liquid system CO + Ar. It follows from comparison with an appreciably smaller value of v d in the CO 2 + Ar system that the character of reorientations of CO molecules in liquid Ar is intermediate between those of crystallike and gaslike motions. 16 refs., 2 figs., 3 tabs

  9. Single molecule optical measurements of orientation and rotations of biological macromolecules.

    Science.gov (United States)

    Shroder, Deborah Y; Lippert, Lisa G; Goldman, Yale E

    2016-11-22

    Subdomains of macromolecules often undergo large orientation changes during their catalytic cycles that are essential for their activity. Tracking these rearrangements in real time opens a powerful window into the link between protein structure and functional output. Site-specific labeling of individual molecules with polarized optical probes and measurement of their spatial orientation can give insight into the crucial conformational changes, dynamics, and fluctuations of macromolecules. Here we describe the range of single molecule optical technologies that can extract orientation information from these probes, review the relevant types of probes and labeling techniques, and highlight the advantages and disadvantages of these technologies for addressing specific inquiries.

  10. X-ray diffraction studies of the structure and orientations of thiophene and fluorenone based molecule

    International Nuclear Information System (INIS)

    Porzio, William; Pasini, Mariacecilia; Destri, Silvia; Giovanella, Umberto; Fontaine, Philippe

    2006-01-01

    The crystal structure of a conjugated molecule containing thiophene and fluorenone residues has been determined from powder X-ray diffraction (XRD). Thin films ( -5 Pa) onto oxidized silicon substrates, are oriented along with different crystallographic directions. A comparison of XRD in both Grazing Incidence and Bragg-Brentano geometries allowed to perform a quantitative analysis of the various orientations. This approach is generally applicable in the case of multi-oriented films. The results fully account for the poor performance of this molecule in p-type field effect transistor devices

  11. Orientation of rod molecules in selective slits: a density functional theory

    International Nuclear Information System (INIS)

    Xu Xiaofei; Cao Dapeng; Wang Wenchuan

    2008-01-01

    A density functional theory (DFT) is used to investigate molecular orientation of rod fluids in selective slits. The DFT approach combines a modified fundamental measure theory (MFMT) for excluded-volume effect, the first-order thermodynamics perturbation theory for chain connectivity and the mean-field approximation for van der Waals (vdW) attraction. To study the molecular orientation, the intramolecular bonding orientation function is introduced into the DFT. First, we investigate the orientation of the surfactant-like rod molecule of AB 6 (i.e. ABBBBBB) in a nanoslit of H 20σ, where the walls selectively adsorb segment 'A'. It is observed that, with the increase of the surface energy of the wall to head segment (i.e. 'A' segment) of the rod molecule, the rod molecules adsorbed on the wall present the perpendicular orientation gradually, and assemble into a smectic-A-like monolayer finally. In addition, we also explore the molecular orientation of the rods with both end segments preferring to the wall, i.e. AB 8 A and AB 7 A, in a nanoslit of H = 10σ. Interestingly, the AB 8 A rod monolayer is compatible with either a smectic-A-like or a smectic-C-like organization, but AB 7 A rod molecules exhibit the smectic-A-like organization. The orientation factor of the AB 7 A rod molecule reaches 1, suggesting that AB 7 A rod molecules self-assemble into an ordered structure with perfectly perpendicular orientation to the wall.

  12. Photoelectron diffraction from single oriented molecules: Towards ultrafast structure determination of molecules using x-ray free-electron lasers

    Science.gov (United States)

    Kazama, Misato; Fujikawa, Takashi; Kishimoto, Naoki; Mizuno, Tomoya; Adachi, Jun-ichi; Yagishita, Akira

    2013-06-01

    We provide a molecular structure determination method, based on multiple-scattering x-ray photoelectron diffraction (XPD) calculations. This method is applied to our XPD data on several molecules having different equilibrium geometries. Then it is confirmed that, by our method, bond lengths and bond angles can be determined with a resolution of less than 0.1 Å and 10∘, respectively. Differently from any other scenario of ultrafast structure determination, we measure the two- or three-dimensional XPD of aligned or oriented molecules in the energy range from 100 to 200 eV with a 4π detection velocity map imaging spectrometer. Thanks to the intense and ultrashort pulse properties of x-ray free-electron lasers, our approach exhibits the most probable method for obtaining ultrafast real-time structural information on small to medium-sized molecules consisting of light elements, i.e., a “molecular movie.”

  13. Real-Space x-ray tomographic reconstruction of randomly oriented objects with sparse data frames.

    Science.gov (United States)

    Ayyer, Kartik; Philipp, Hugh T; Tate, Mark W; Elser, Veit; Gruner, Sol M

    2014-02-10

    Schemes for X-ray imaging single protein molecules using new x-ray sources, like x-ray free electron lasers (XFELs), require processing many frames of data that are obtained by taking temporally short snapshots of identical molecules, each with a random and unknown orientation. Due to the small size of the molecules and short exposure times, average signal levels of much less than 1 photon/pixel/frame are expected, much too low to be processed using standard methods. One approach to process the data is to use statistical methods developed in the EMC algorithm (Loh & Elser, Phys. Rev. E, 2009) which processes the data set as a whole. In this paper we apply this method to a real-space tomographic reconstruction using sparse frames of data (below 10(-2) photons/pixel/frame) obtained by performing x-ray transmission measurements of a low-contrast, randomly-oriented object. This extends the work by Philipp et al. (Optics Express, 2012) to three dimensions and is one step closer to the single molecule reconstruction problem.

  14. Photoelectron angular distributions from strong-field ionization of oriented molecules

    DEFF Research Database (Denmark)

    Holmegaard, Lotte; Hansen, Jonas Lerche; Kalhøj, Line

    2010-01-01

    The combination of ultrafast light sources with detection of molecular-frame photoelectron angular distributions (MFPADs) is setting new standards for detailed interrogation of molecular dynamics. However, until recently measurement of MFPADs relied on determining the molecular orientation after...... ionization, which is limited to species and processes where ionization leads to fragmentation. An alternative is to fix the molecular frame before ionization. The only demonstrations of such spatial orientation involved aligned small linear nonpolar molecules. Here we extend these techniques to the general...... class of polar molecules. Carbonylsulphide and benzonitrile molecules, fixed in space by combined laser and electrostatic fields, are ionized with intense, circularly polarized 30-fs laser pulses. For carbonylsulphide and benzonitrile oriented in one dimension, the MFPADs exhibit pronounced anisotropies...

  15. High-harmonic spectroscopy of oriented OCS molecules: emission of even and odd harmonics.

    Science.gov (United States)

    Kraus, P M; Rupenyan, A; Wörner, H J

    2012-12-07

    We study the emission of even and odd high-harmonic orders from oriented OCS molecules. We use an intense, nonresonant femtosecond laser pulse superimposed with its phase-controlled second harmonic field to impulsively align and orient a dense sample of molecules from which we subsequently generate high-order harmonics. The even harmonics appear around the full revivals of the rotational dynamics. We demonstrate perfect coherent control over their intensity through the subcycle delay of the two-color fields. The odd harmonics are insensitive to the degree of orientation, but modulate with the degree of axis alignment, in agreement with calculated photorecombination dipole moments. We further compare the shape of the even and odd harmonic spectra with our calculations and determine the degree of orientation.

  16. Single molecule optical measurements of orientation and rotations of biological macromolecules

    OpenAIRE

    Shroder, Deborah Y; Lippert, Lisa G; Goldman, Yale E

    2016-01-01

    The subdomains of macromolecules often undergo large orientation changes during their catalytic cycles that are essential for their activity. Tracking these rearrangements in real time opens a powerful window into the link between protein structure and functional output. Site-specific labeling of individual molecules with polarized optical probes and measuring their spatial orientation can give insight into the crucial conformational changes, dynamics, and fluctuations of macromolecules. Here...

  17. Electron-impact ionization of oriented molecules using the time-dependent close-coupling approach

    Energy Technology Data Exchange (ETDEWEB)

    Colgan, J [Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Pindzola, M S, E-mail: jcolgan@lanl.gov [Department of Physics, Auburn University, Auburn, AL 36849 (United States)

    2011-04-01

    An overview is given on recent progress on computing triple differential cross sections for electron-impact ionization of the hydrogen molecule using a time-dependent close-coupling approach. Our calculations, when averaged over all molecular orientations, are generally in very good agreement with (e,2e) measurements made on H{sub 2}, where the molecular orientation is unknown, for a range of incident energies and outgoing electron angles and energies. In this paper, we present TDCS for ionization of H{sub 2} at specific molecular orientations. It is hoped that this study will help stimulate future measurements of TDCS from oriented H{sub 2} at medium impact energies.

  18. Effect of substrate temperature on orientation of subphthalocyanine molecule in organic photovoltaic cells

    International Nuclear Information System (INIS)

    Chou, Chi-Ta; Tang, Wei-Li; Tai, Yian; Lin, Chien-Hung; Liu, Chin-Hsin J.; Chen, Li-Chyong; Chen, Kuei-Hsien

    2012-01-01

    This study investigates the effect of substrate temperature (T s ) on the boron subphthalocyanine chloride (SubPc) thin film and its power conversion efficiency in SubPc/C 60 heterojunction photovoltaic cells. The orientations of SubPc molecules in thin films determined by X-ray diffraction is strongly correlated with the electronic properties of the organic thin films, and can be controlled by the substrate temperature during the vapor deposition. An optimal substrate temperature of 120 °C has been concluded to induced (221) molecular orientation over the (122) orientation and significantly improve the carrier transport of the SubPc thin film. A SubPc/C 60 heterojunction photovoltaic cells thus fabricated shows higher open-circuit voltage and up to 1.55% conversion efficiency has been achieved, which is attributed to preferential (221) orientation of the SubPc deposited at the elevated temperature.

  19. Randomly oriented twin domains in electrodeposited silver dendrites

    Directory of Open Access Journals (Sweden)

    Ivanović Evica R.

    2015-01-01

    Full Text Available Silver dendrites were prepared by electrochemical deposition. The structures of Ag dendrites, the type of twins and their distribution were investigated by scanning electron microscopy (SEM, Z-contrast high angle annular dark field transmission electron microscopy (HAADF, and crystallografically sensitive orientation imaging microscopy (OIM. The results revealed that silver dendrites are characterized by the presence of randomly distributed 180° rotational twin domains. The broad surface of dendrites was of the {111} type. Growth directions of the main dendrite stem and all branches were of type. [Projekat Ministarstva nauke Republike Srbije, br. 172054

  20. Hydroxyl and water molecule orientations in trypsin: Comparison to molecular dynamics structures

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, R.S.; Kossiakoff, A.A. [Genentech, Inc., South San Francisco, CA (United States)

    1994-12-31

    A comparison is presented of experimentally observed hydroxyl and water hydrogens in trypsin determined from neutron density maps with the results of a 140ps molecular dynamics (MD) simulation. Experimental determination of hydrogen and deuterium atom positions in molecules as large as proteins is a unique capability of neutron diffraction. The comparison addresses the degree to which a standard force-field approach can adequately describe the local electrostatic and van der Waals forces that determine the orientations of these hydrogens. Neutron densities, derived from 2.1{Angstrom} D{sub 2}O-H{sub 2}O difference Fourier maps, provide a database of 27 well-ordered hydroxyl hydrogens. Most of the simulated hydroxyl orientations are within a standard deviation of the experimentally-observed positions, including several examples in which both the simulation and the neutron density indicate that a hydroxyl group is shifted from a {open_quote}standard{close_quote} rotamer. For the most highly ordered water molecules, the hydrogen distributions calculated from the trajectory were in good agreement with neutron density; simulated water molecules that displayed multiple hydrogen bonding networks had correspondingly broadened neutron density profiles. This comparison was facilitated by development of a method to construct a pseudo 2{Angstrom} density map based on the hydrogen atom distributions from the simulation. The degree of disorder of internal water molecules is shown to result primarily from the electrostatic environment surrounding that water molecule as opposed to the cavity size available to the molecule. A method is presented for comparing the discrete observations sampled in a dynamics trajectory with the time- averaged data obtained from X-ray or neutron diffraction studies. This method is particularly useful for statically-disordered water molecules, in which the average location assigned from a trajectory may represent a site of relatively low occupancy.

  1. Simulations of the flipping images and microparameters of molecular orientations in liquids according to the molecule string model

    International Nuclear Information System (INIS)

    Wang Li-Na; Zhao Xing-Yu; Zhang Li-Li; Huang Yi-Neng

    2012-01-01

    The relaxation dynamics of liquids is one of the fundamental problems in liquid physics, and it is also one of the key issues to understand the glass transition mechanism. It will undoubtedly provide enlightenment on understanding and calculating the relaxation dynamics if the molecular orientation flipping images and relevant microparameters of liquids are studied. In this paper, we first give five microparameters to describe the individual molecular string (MS) relaxation based on the dynamical Hamiltonian of the MS model, and then simulate the images of individual MS ensemble, and at the same time calculate the parameters of the equilibrium state. The results show that the main molecular orientation flipping image in liquids (including supercooled liquid) is similar to the random walk. In addition, two pairs of the parameters are equal, and one can be ignored compared with the other. This conclusion will effectively reduce the difficulties in calculating the individual MS relaxation based on the single-molecule orientation flipping rate of the general Glauber type, and the computer simulation time of interaction MS relaxation. Moreover, the conclusion is of reference significance for solving and simulating the multi-state MS model. (condensed matter: structural, mechanical, and thermal properties)

  2. Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules.

    Science.gov (United States)

    Rey, Rossend

    2008-01-17

    A methodology recently introduced to describe orientational order in liquid carbon tetrachloride is extended to the plastic crystal phase of XY4 molecules. The notion that liquid and plastic crystal phases are germane regarding orientational order is confirmed for short intermolecular distances but is seen to fail beyond, as long range orientational correlations are found for the simulated solid phase. It is argued that, if real, such a phenomenon may not to be accessible with direct (diffraction) methods due to the high molecular symmetry. This behavior is linked to the existence of preferential orientation with respect to the fcc crystalline network defined by the centers of mass. It is found that the dominant class accounts, at most, for one-third of all configurations, with a feeble dependence on temperature. Finally, the issue of rotational relaxation is also addressed, with an excellent agreement with experimental measures. It is shown that relaxation is nonhomogeneous in the picosecond range, with a slight dispersion of decay times depending on the initial orientational class. The results reported mainly correspond to neopentane over a wide temperature range, although results for carbon tetrachloride are included, as well.

  3. Anomalous diffusion on 2d randomly oriented diode networks

    International Nuclear Information System (INIS)

    Aydiner, E.; Kiymach, K.

    2002-01-01

    In this work, we have studied the diffusion properties of a randomly oriented two- dimensional diode network, using Monte Carlo Simulation method. The characteristic exponent α of the diffusion is obtained against the reverse transition probability W γ . We have found two critical values of W γ ; 0.003 and 0.4. α has been found to be 0.376 for W γ ≤ 0.003, and ≅ 1 for W γ ≥ 0.4 . For W γ >0.4 normal diffusion, and for 0.003≤W γ ≤0.4 anomalous sub-diffusion are observed. But for W γ ≤0.003 there seems to be no diffusion at all

  4. Current-Induced Switching of a Single-Molecule Magnet with Arbitrary Oriented Easy Axis

    OpenAIRE

    Misiorny, Maciej; Barnas, Józef

    2007-01-01

    The main objective of this work is to investigate theoretically how tilting of an easy axis of a single-molecule magnet (SMM) from the orientation collinear with magnetic moments of the leads affects the switching process induced by current flowing through the system. To do this we consider a model system that consists of a SMM embedded in the nonmagnetic barrier of a magnetic tunnel junction. The anisotropy axis of the SMM forms an arbitrary angle with magnetic moments of the leads (the latt...

  5. Precise Orientation of a Single C60 Molecule on the Tip of a Scanning Probe Microscope

    Science.gov (United States)

    Chiutu, C.; Sweetman, A. M.; Lakin, A. J.; Stannard, A.; Jarvis, S.; Kantorovich, L.; Dunn, J. L.; Moriarty, P.

    2012-06-01

    We show that the precise orientation of a C60 molecule which terminates the tip of a scanning probe microscope can be determined with atomic precision from submolecular contrast images of the fullerene cage. A comparison of experimental scanning tunneling microscopy data with images simulated using computationally inexpensive Hückel theory provides a robust method of identifying molecular rotation and tilt at the end of the probe microscope tip. Noncontact atomic force microscopy resolves the atoms of the C60 cage closest to the surface for a range of molecular orientations at tip-sample separations where the molecule-substrate interaction potential is weakly attractive. Measurements of the C60C60 pair potential acquired using a fullerene-terminated tip are in excellent agreement with theoretical predictions based on a pairwise summation of the van der Waals interactions between C atoms in each cage, i.e., the Girifalco potential [L. Girifalco, J. Phys. Chem. 95, 5370 (1991)JPCHAX0022-365410.1021/j100167a002].

  6. Single Molecule 3D Orientation in Time and Space: A 6D Dynamic Study on Fluorescently Labeled Lipid Membranes

    DEFF Research Database (Denmark)

    Börner, Richard; Ehrlich, Nicky; Hohlbein, Johannes

    2016-01-01

    Interactions between single molecules profoundly depend on their mutual three-dimensional orientation. Recently, we demonstrated a technique that allows for orientation determination of single dipole emitters using a polarization-resolved distribution of fluorescence into several detection channels...... interesting in non-isotropic environments such as lipid membranes, which are of great importance in biology. We used giant unilamellar vesicles (GUVs) labeled with fluorescent dyes down to a single molecule concentration as a model system for both, assessing the robustness of the orientation determination...

  7. Relative orientation of collagen molecules within a fibril: a homology model for homo sapiens type I collagen.

    Science.gov (United States)

    Collier, Thomas A; Nash, Anthony; Birch, Helen L; de Leeuw, Nora H

    2018-02-15

    Type I collagen is an essential extracellular protein that plays an important structural role in tissues that require high tensile strength. However, owing to the molecule's size, to date no experimental structural data are available for the Homo sapiens species. Therefore, there is a real need to develop a reliable homology model and a method to study the packing of the collagen molecules within the fibril. Through the use of the homology model and implementation of a novel simulation technique, we have ascertained the orientations of the collagen molecules within a fibril, which is currently below the resolution limit of experimental techniques. The longitudinal orientation of collagen molecules within a fibril has a significant effect on the mechanical and biological properties of the fibril, owing to the different amino acid side chains available at the interface between the molecules.

  8. Polyatomic Trilobite Rydberg Molecules in a Dense Random Gas.

    Science.gov (United States)

    Luukko, Perttu J J; Rost, Jan-Michael

    2017-11-17

    Trilobites are exotic giant dimers with enormous dipole moments. They consist of a Rydberg atom and a distant ground-state atom bound together by short-range electron-neutral attraction. We show that highly polar, polyatomic trilobite states unexpectedly persist and thrive in a dense ultracold gas of randomly positioned atoms. This is caused by perturbation-induced quantum scarring and the localization of electron density on randomly occurring atom clusters. At certain densities these states also mix with an s state, overcoming selection rules that hinder the photoassociation of ordinary trilobites.

  9. Langevin equation method for the rotational Brownian motion and orientational relaxation in liquids: II. Symmetrical top molecules

    CERN Document Server

    Coffey, W T; Titov, S V

    2003-01-01

    A theory of orientational relaxation for the inertial rotational Brownian motion of a symmetric top molecule is developed using the Langevin equation rather than the Fokker-Planck equation. The infinite hierarchy of differential-recurrence relations for the orientational correlation functions for the relaxation behaviour is derived by averaging the corresponding Euler-Langevin equations. The solution of this hierarchy is obtained using matrix continued fractions allowing the calculation of the correlation times and the spectra of the orientational correlation functions for typical values of the model parameters.

  10. Approximative Krieger-Nelkin orientation averaging and anisotropy of water molecules vibrations; Aproksimativno Krieger-Nelkinovo orijentacijsko usrednjenje i anozotropija vibracija molekula lake vode

    Energy Technology Data Exchange (ETDEWEB)

    Markovic, M I [Elektrothenicki fakultet, Belgrade (Yugoslavia)

    1974-07-01

    Quantum-mechanics approach of water molecules dynamics should be taken into account for precise theoretical calculation of differential scattering cross sections of neutrons. Krieger and Nelkin have proposed an approximate method for averaging orientation of molecules regarding directions of incoming and scattered neutron. This paper shows that this approach can be successfully applied for general shape of water molecule vibration anisotropy.

  11. Double ionization of the hydrogen sulfide molecule by electron impact: Influence of the target orientation on multiple differential cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Imadouchene, N. [Laboratoire de Mécanique, Structures et Energétique Université Mouloud Mammeri de Tizi-Ouzou, B.P. 17, Tizi-Ouzou 15000 (Algeria); Aouchiche, H., E-mail: h_aouchiche@yahoo.fr [Laboratoire de Mécanique, Structures et Energétique Université Mouloud Mammeri de Tizi-Ouzou, B.P. 17, Tizi-Ouzou 15000 (Algeria); Champion, C. [Centre d’Etudes Nucléaires de Bordeaux Gradignan, Université Bordeaux, CNRS/IN2P3, Boîte Postale 120, Gradignan 33175 (France)

    2016-07-15

    Highlights: • The double ionization of the H{sub 2}S molecule is here theoretically studied. • The orientation dependence of the differential cross sections is scrutinized. • The specific double ionizing mechanisms are clearly identified. - Abstract: Multiple differential cross sections of double ionization of hydrogen sulfide molecule impacted by electrons are here investigated within the first Born approximation. In the initial state, the incident electron is represented by a plane wave function whereas the target is described by means of a single-center molecular wave function. In the final state, the two ejected electrons are described by Coulomb wave functions coupled by the Gamow factor, whereas the scattered electron is described by a plane wave. In this work, we analyze the role played by the molecular target orientation in the double ionization of the four outermost orbitals, namely 2b{sub 1}, 5a{sub 1}, 2b{sub 2} and 4a{sub 1} in considering the particular case of two electrons ejected from the same orbital. The contribution of each final state to the double ionization process is studied in terms of shape and magnitude for specific molecular orientations and for each molecular orbital we identified the mechanisms involved in the double ionization process, namely, the Shake-Off and the Two-Step 1.

  12. Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Aligned and Oriented Gas-Phase Molecules

    DEFF Research Database (Denmark)

    Boll, Rebecca; Rouzee, Arnaud; Adolph, Marcus

    2014-01-01

    This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical lasers and an X-ray Free-Electron Laser. We present results of two experiments aimed at measuring photoelectron angular...

  13. Microwave single-scattering properties of randomly oriented soft-ice hydrometeors

    Directory of Open Access Journals (Sweden)

    D. Casella

    2008-11-01

    Full Text Available Large ice hydrometeors are usually present in intense convective clouds and may significantly affect the upwelling radiances that are measured by satellite-borne microwave radiometers – especially, at millimeter-wavelength frequencies. Thus, interpretation of these measurements (e.g., for precipitation retrieval requires knowledge of the single scattering properties of ice particles. On the other hand, shape and internal structure of these particles (especially, the larger ones is very complex and variable, and therefore it is necessary to resort to simplifying assumptions in order to compute their single-scattering parameters.

    In this study, we use the discrete dipole approximation (DDA to compute the absorption and scattering efficiencies and the asymmetry factor of two kinds of quasi-spherical and non-homogeneous soft-ice particles in the frequency range 50–183 GHz. Particles of the first kind are modeled as quasi-spherical ice particles having randomly distributed spherical air inclusions. Particles of the second kind are modeled as random aggregates of ice spheres having random radii. In both cases, particle densities and dimensions are coherent with the snow hydrometeor category that is utilized by the University of Wisconsin – Non-hydrostatic Modeling System (UW-NMS cloud-mesoscale model. Then, we compare our single-scattering results for randomly-oriented soft-ice hydrometeors with corresponding ones that make use of: a effective-medium equivalent spheres, b solid-ice equivalent spheres, and c randomly-oriented aggregates of ice cylinders. Finally, we extend to our particles the scattering formulas that have been developed by other authors for randomly-oriented aggregates of ice cylinders.

  14. Macroscopic optical constants of a cloud of randomly oriented nonspherical scatterers

    International Nuclear Information System (INIS)

    Borghese, F.; Denti, P.; Saija, R.; Toscano, G.; Sindoni, O.I.

    1984-01-01

    A method to calculate the macroscopic optical constants of a low-density medium consisting of a cloud of identical nonspherical scatterers is presented. The scatterers in the medium are clusters of dielectric spheres and the electromagnetic field scattered by each of the clusters is obtained as a superposition of multipole fields, as previously proposed by the authors. The transformation properties of the spherical multipoles under rotation allow the orientation-dependent terms in the expression for the forward-scattering amplitude of each of the clusters to be factored out. In this way the sum of the scattering amplitudes of the clusters with different orientations, needed to calculate the optical response of the medium, is greatly facilitated and admits a simple analytic expression in the case of randomly oriented clusters. Results of calculations of the optical constants for a few model media are presented

  15. Graded index and randomly oriented core-shell silicon nanowires for broadband and wide angle antireflection

    Directory of Open Access Journals (Sweden)

    P. Pignalosa

    2011-09-01

    Full Text Available Antireflection with broadband and wide angle properties is important for a wide range of applications on photovoltaic cells and display. The SiOx shell layer provides a natural antireflection from air to the Si core absorption layer. In this work, we have demonstrated the random core-shell silicon nanowires with both broadband (from 400nm to 900nm and wide angle (from normal incidence to 60º antireflection characteristics within AM1.5 solar spectrum. The graded index structure from the randomly oriented core-shell (Air/SiOx/Si nanowires may provide a potential avenue to realize a broadband and wide angle antireflection layer.

  16. Study on orientation mechanisms of poly(vinylidenefluoride-trifluoroethylene) molecules aligned by atomic force microscopy

    International Nuclear Information System (INIS)

    Kimura, Kuniko; Kobayashi, Kei; Yamada, Hirofumi; Horiuchi, Toshihisa; Ishida, Kenji; Matsushige, Kazumi

    2006-01-01

    We have developed a molecular orientation control technique for polymers utilizing contact-mode atomic force microscopy (AFM). In this paper, we studied the molecular alignment mechanism of this technique by applying it to poly(vinylidenefluoride-trifluoroethylene) (P(VDF-TrFE)). The resultant alignment and formed crystal size were strongly dependent on the temperature during the modification. They also depended on the scan line spacing of the modification. These results made the alignment mechanism clear. The obtained molecular alignment was stable against the heat treatment even at the temperatures just below T m

  17. Chiral Molecule-Enhanced Extinction Ratios of Quantum Dots Coupled to Random Plasmonic Structures.

    Science.gov (United States)

    Bezen, Lior; Yochelis, Shira; Jayarathna, Dilhara; Bhunia, Dinesh; Achim, Catalina; Paltiel, Yossi

    2018-03-06

    Devices based on self-assembled hybrid colloidal quantum dots (CQDs) coupled with specific organic linker molecules are a promising way to simply realize room-temperature, spectrally tunable light detectors. Nevertheless, this type of devices usually has low quantum efficiency. Plasmonics has been shown as an efficient tool in guiding and confining light at nanoscale dimensions. As plasmonic modes exhibit highly confined fields, they locally increase light-matter interactions and consequently enhance the performance of CQD-based photodetectors. Recent publications presented experimental results of large extinction enhancement from a monolayer of CQDs coupled to random gold nanoislands using a monolayer of organic alkyl linkers. We report here that a twofold larger extinction enhancement in the visible spectrum is observed when a monolayer of helical chiral molecules connects the CQDs to the gold structure instead of a monolayer of achiral linkers. We also show that this effect provides insight into the chirality of the molecules within the monolayer. In future work, we plan to evaluate the potential of these results to be used in the construction of a more efficient and sensitive photon detector based on surface QDs, as well as to supply a simple way to map the chirality of a single chiral monolayer.

  18. Coupling between diffusion and orientation of pentacene molecules on an organic surface.

    Science.gov (United States)

    Rotter, Paul; Lechner, Barbara A J; Morherr, Antonia; Chisnall, David M; Ward, David J; Jardine, Andrew P; Ellis, John; Allison, William; Eckhardt, Bruno; Witte, Gregor

    2016-04-01

    The realization of efficient organic electronic devices requires the controlled preparation of molecular thin films and heterostructures. As top-down structuring methods such as lithography cannot be applied to van der Waals bound materials, surface diffusion becomes a structure-determining factor that requires microscopic understanding. Scanning probe techniques provide atomic resolution, but are limited to observations of slow movements, and therefore constrained to low temperatures. In contrast, the helium-3 spin-echo (HeSE) technique achieves spatial and time resolution on the nm and ps scale, respectively, thus enabling measurements at elevated temperatures. Here we use HeSE to unveil the intricate motion of pentacene admolecules diffusing on a chemisorbed monolayer of pentacene on Cu(110) that serves as a stable, well-ordered organic model surface. We find that pentacene moves along rails parallel and perpendicular to the surface molecules. The experimental data are explained by admolecule rotation that enables a switching between diffusion directions, which extends our molecular level understanding of diffusion in complex organic systems.

  19. Distribution of orientation selectivity in recurrent networks of spiking neurons with different random topologies.

    Science.gov (United States)

    Sadeh, Sadra; Rotter, Stefan

    2014-01-01

    Neurons in the primary visual cortex are more or less selective for the orientation of a light bar used for stimulation. A broad distribution of individual grades of orientation selectivity has in fact been reported in all species. A possible reason for emergence of broad distributions is the recurrent network within which the stimulus is being processed. Here we compute the distribution of orientation selectivity in randomly connected model networks that are equipped with different spatial patterns of connectivity. We show that, for a wide variety of connectivity patterns, a linear theory based on firing rates accurately approximates the outcome of direct numerical simulations of networks of spiking neurons. Distance dependent connectivity in networks with a more biologically realistic structure does not compromise our linear analysis, as long as the linearized dynamics, and hence the uniform asynchronous irregular activity state, remain stable. We conclude that linear mechanisms of stimulus processing are indeed responsible for the emergence of orientation selectivity and its distribution in recurrent networks with functionally heterogeneous synaptic connectivity.

  20. Random phase approximation applied to solids, molecules, and graphene-metal interfaces

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2013-01-01

    The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy for short-range interactions making the RPA superior...... to semilocal and hybrid functionals in systems dominated by weak van der Waals or mixed covalent-dispersive interactions. In this work, we present plane-wave-based RPA calculations for a broad collection of systems with bond types ranging from strong covalent to van der Waals. Our main result is the RPA...... the RPA captures both the weak covalent and dispersive forces, which are equally important for these systems. We benchmark our implementation in the GPAW electronic structure code by calculating cohesive energies of graphite and a range of covalently bonded solids and molecules as well as the dissociation...

  1. Finding Order in Randomness: Single-Molecule Studies Reveal Stochastic RNA Processing | Center for Cancer Research

    Science.gov (United States)

    Producing a functional eukaryotic messenger RNA (mRNA) requires the coordinated activity of several large protein complexes to initiate transcription, elongate nascent transcripts, splice together exons, and cleave and polyadenylate the 3’ end. Kinetic competition between these various processes has been proposed to regulate mRNA maturation, but this model could lead to multiple, randomly determined, or stochastic, pathways or outcomes. Regulatory checkpoints have been suggested as a means of ensuring quality control. However, current methods have been unable to tease apart the contributions of these processes at a single gene or on a time scale that could provide mechanistic insight. To begin to investigate the kinetic relationship between transcription and splicing, Daniel Larson, Ph.D., of CCR’s Laboratory of Receptor Biology and Gene Expression, and his colleagues employed a single-molecule RNA imaging approach to monitor production and processing of a human β-globin reporter gene in living cells.

  2. Current distributions in superconducting wires subject to a random orientation magnetic field, and corresponding to the Tokamak usual conditions

    International Nuclear Information System (INIS)

    Artaud, J.F.

    1994-01-01

    The main themes of this thesis are: review of superconductivity principles; critical current in a random orientation magnetic field; the MHD model applied to superconductors (with comprehensive calculation of the field in a plate type conductor); the magnetization created by a variation of a random orientation magnetic field; the electric field in a superconductor in steady or quasi-steady state (MHD displacement, pinning and thermal effects). 145 figs., 166 refs

  3. Effect of NICU Department Orientation Program on Mother’s Anxiety: a Randomized Clinical Trial

    Directory of Open Access Journals (Sweden)

    Leila Valizadeh

    2016-09-01

    Full Text Available Introduction: Neonatal intensive care unit induces the high level of anxiety for mothers. The aim of this study was to evaluate the effectiveness of NICU orientation program on the anxiety of mothers who had preterm newborns hospitalized in NICU. Methods: This study was a randomized clinical trial (three parallel groups. Participants included 99 mothers with preterm newborns hospitalized in NICU of Al- Zahra hospital, affiliated to Tabriz University of Medical Sciences in 2015. Mothers were randomly assigned to one of three groups (film, booklet, and control. Mothers completed the State- Trait Anxiety Inventory before entering to the NICU, and then mothers in the experiment groups became familiar with the NICU environment through watching a film or reading booklet. After the first NICU visit, all mothers completed the STAI and Cattell's Anxiety Questionnaires. Data were analyzed using SPSS ver. 13 software. Results: There was no significant difference between three groups regarding state- trait anxiety before the intervention. After the first NICU visit, a significant reduction in maternal state anxiety was seen in the both experiment groups. There was no statistical significant difference regarding trait anxiety. Data obtained from Cattell's anxiety questionnaire after intervention, showed significant difference in state anxiety between groups. Conclusion: Employing film and booklet orientation strategy after preterm delivery can reduce the mother’s anxiety and beneficent for the mother, baby, family and health care system.

  4. Performance of Novel Randomly Oriented High Graphene Carbon in Lithium Ion Capacitors

    Directory of Open Access Journals (Sweden)

    Rahul S. Kadam

    2018-01-01

    Full Text Available The structure of carbon material comprising the anode is the key to the performance of a lithium ion capacitor. In addition to determining the capacity, the structure of the carbon material also determines the diffusion rate of the lithium ion into the anode which in turn controls power density which is vital in high rate applications. This paper covers details of systematic investigation of the performance of a structurally novel carbon, called Randomly Oriented High Graphene (ROHG carbon, and graphite in a high rate application device, that is, lithium ion capacitor. Electrochemical impedance spectroscopy shows that ROHG is less resistive and has faster lithium ion diffusion rates (393.7 × 10−3 S·s(1/2 compared to graphite (338.1 × 10−3 S·s(1/2. The impedance spectroscopy data is supported by the cell data showing that the ROHG carbon based device has energy density of 22.8 Wh/l with a power density of 4349.3 W/l, whereas baseline graphite based device has energy density of 5 Wh/l and power density of 4243.3 W/l. This data clearly shows advantage of the randomly oriented graphene platelet structure of ROHG in lithium ion capacitor performance.

  5. Oriented Polar Molecules in a Solid Inert-Gas Matrix: A Proposed Method for Measuring the Electric Dipole Moment of the Electron

    Directory of Open Access Journals (Sweden)

    A. C. Vutha

    2018-01-01

    Full Text Available We propose a very sensitive method for measuring the electric dipole moment of the electron using polar molecules embedded in a cryogenic solid matrix of inert-gas atoms. The polar molecules can be oriented in the z ^ -direction by an applied electric field, as has recently been demonstrated by Park et al. The trapped molecules are prepared into a state that has its electron spin perpendicular to z ^ , and a magnetic field along z ^ causes precession of this spin. An electron electric dipole moment d e would affect this precession due to the up to 100 GV/cm effective electric field produced by the polar molecule. The large number of polar molecules that can be embedded in a matrix, along with the expected long coherence times for the precession, allows for the possibility of measuring d e to an accuracy that surpasses current measurements by many orders of magnitude. Because the matrix can inhibit molecular rotations and lock the orientation of the polar molecules, it may not be necessary to have an electric field present during the precession. The proposed technique can be applied using a variety of polar molecules and inert gases, which, along with other experimental variables, should allow for careful study of systematic uncertainties in the measurement.

  6. Oriented Polar Molecules in a Solid Inert-Gas Matrix: A Proposed Method for Measuring the Electric Dipole Moment of the Electron

    Science.gov (United States)

    Vutha, A.; Horbatsch, M.; Hessels, E.

    2018-01-01

    We propose a very sensitive method for measuring the electric dipole moment of the electron using polar molecules embedded in a cryogenic solid matrix of inert-gas atoms. The polar molecules can be oriented in the $\\hat{\\rm{z}}$ direction by an applied electric field, as has recently been demonstrated by Park, et al. [Angewandte Chemie {\\bf 129}, 1066 (2017)]. The trapped molecules are prepared into a state which has its electron spin perpendicular to $\\hat{\\rm{z}}$, and a magnetic field along $\\hat{\\rm{z}}$ causes precession of this spin. An electron electric dipole moment $d_e$ would affect this precession due to the up to 100~GV/cm effective electric field produced by the polar molecule. The large number of polar molecules that can be embedded in a matrix, along with the expected long coherence times for the precession, allows for the possibility of measuring $d_e$ to an accuracy that surpasses current measurements by many orders of magnitude. Because the matrix can inhibit molecular rotations and lock the orientation of the polar molecules, it may not be necessary to have an electric field present during the precession. The proposed technique can be applied using a variety of polar molecules and inert gases, which, along with other experimental variables, should allow for careful study of systematic uncertainties in the measurement.

  7. Photoionization cross-section for atomic orbitals with random and fixed spatial orientation

    International Nuclear Information System (INIS)

    Goldberg, S.M.; Fadley, C.S.; Kono, S.

    1981-01-01

    Atomic photoionization subshell cross-sections and asymmetry parameters necessary for determining the differential cross-sections of randomly-oriented atoms have been calculated within the one-electron, central-potential model and the dipole approximation for all subshells of C, O, Al, Si, S, Ni, Cu, Ga, Ge, As, Se, In, Sb, Cs, Ba, Ce, Ta, W, Pt, Au, and Pb for a photon energy range from 20 to 1500 eV, and the relevant Cooper minima located to within 10 eV. These values are tabulated for general use, together with the associated radial matrix elements and phase shifts. Differential photoionization cross-sections for fixed-orientation s-, p- and d-orbitals have also been derived within the same model for a completely general experimental geometry, and closed-form expressions depending on radial matrix elements and phase shifts are given. For the special geometry of a polarized excitation source with polarization parallel to the electron emission direction, it is further shown that such oriented-atom cross-sections are exactly proportional to the probability distribution of the initial orbital, a result equivalent to that derived by using a plane-wave final-state approximation. However, detailed numerical calculations of cross-sections for oriented Cu 3d and O 2p orbitals in various general geometries and at various energies exhibit significant differences in comparison to plane-wave cross-sections. By contrast, certain prior angular-resolved X-ray photoemission studies of single-crystal valence bands are found to have been carried out in an experimental geometry that fortuitously gave cross-sections close to the plane-wave predictions. (orig.)

  8. Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: longitudinal relaxation dispersion for spin I = 1.

    Science.gov (United States)

    Nilsson, Tomas; Halle, Bertil

    2012-08-07

    The frequency dependence of the longitudinal relaxation rate, known as the magnetic relaxation dispersion (MRD), can provide a frequency-resolved characterization of molecular motions in complex biological and colloidal systems on time scales ranging from 1 ns to 100 μs. The conformational dynamics of immobilized proteins and other biopolymers can thus be probed in vitro or in vivo by exploiting internal water molecules or labile hydrogens that exchange with a dominant bulk water pool. Numerous water (1)H and (2)H MRD studies of such systems have been reported, but the widely different theoretical models currently used to analyze the MRD data have resulted in divergent views of the underlying molecular motions. We have argued that the essential mechanism responsible for the main dispersion is the exchange-mediated orientational randomization (EMOR) of anisotropic nuclear (electric quadrupole or magnetic dipole) couplings when internal water molecules or labile hydrogens escape from orientationally confining macromolecular sites. In the EMOR model, the exchange process is thus not just a means of mixing spin populations but it is also the direct cause of spin relaxation. Although the EMOR theory has been used in several studies to analyze water (2)H MRD data from immobilized biopolymers, the fully developed theory has not been described. Here, we present a comprehensive account of a generalized version of the EMOR theory for spin I = 1 nuclides like (2)H. As compared to a previously described version of the EMOR theory, the present version incorporates three generalizations that are all essential in applications to experimental data: (i) a biaxial (residual) electric field gradient tensor, (ii) direct and indirect effects of internal motions, and (iii) multiple sites with different exchange rates. In addition, we describe and assess different approximations to the exact EMOR theory that are useful in various regimes. In particular, we consider the experimentally

  9. Guiding the orientation of smooth muscle cells on random and aligned polyurethane/collagen nanofibers.

    Science.gov (United States)

    Jia, Lin; Prabhakaran, Molamma P; Qin, Xiaohong; Ramakrishna, Seeram

    2014-09-01

    Fabricating scaffolds that can simulate the architecture and functionality of native extracellular matrix is a huge challenge in vascular tissue engineering. Various kinds of materials are engineered via nano-technological approaches to meet the current challenges in vascular tissue regeneration. During this study, nanofibers from pure polyurethane and hybrid polyurethane/collagen in two different morphologies (random and aligned) and in three different ratios of polyurethane:collagen (75:25; 50:50; 25:75) are fabricated by electrospinning. The fiber diameters of the nanofibrous scaffolds are in the range of 174-453 nm and 145-419 for random and aligned fibers, respectively, where they closely mimic the nanoscale dimensions of native extracellular matrix. The aligned polyurethane/collagen nanofibers expressed anisotropic wettability with mechanical properties which is suitable for regeneration of the artery. After 12 days of human aortic smooth muscle cells culture on different scaffolds, the proliferation of smooth muscle cells on hybrid polyurethane/collagen (3:1) nanofibers was 173% and 212% higher than on pure polyurethane scaffolds for random and aligned scaffolds, respectively. The results of cell morphology and protein staining showed that the aligned polyurethane/collagen (3:1) scaffold promote smooth muscle cells alignment through contact guidance, while the random polyurethane/collagen (3:1) also guided cell orientation most probably due to the inherent biochemical composition. Our studies demonstrate the potential of aligned and random polyurethane/collagen (3:1) as promising substrates for vascular tissue regeneration. © The Author(s) 2014 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

  10. Maintained expression of the planar cell polarity molecule Vangl2 and reformation of hair cell orientation in the regenerating inner ear.

    Science.gov (United States)

    Warchol, Mark E; Montcouquiol, Mireille

    2010-09-01

    The avian inner ear possesses a remarkable ability to regenerate sensory hair cells after ototoxic injury. Regenerated hair cells possess phenotypes and innervation that are similar to those found in the undamaged ear, but little is known about the signaling pathways that guide hair cell differentiation during the regenerative process. The aim of the present study was to examine the factors that specify the orientation of hair cell stereocilia bundles during regeneration. Using organ cultures of the chick utricle, we show that hair cells are properly oriented after having regenerated entirely in vitro and that orientation is not affected by surgical removal of the striolar reversal zone. These results suggest that the orientation of regenerating stereocilia is not guided by the release of a diffusible morphogen from the striolar reversal zone but is specified locally within the regenerating sensory organ. In order to determine the nature of the reorientation cues, we examined the expression patterns of the core planar cell polarity molecule Vangl2 in the normal and regenerating utricle. We found that Vangl2 is asymmetrically expressed on cells within the sensory epithelium and that this expression pattern is maintained after ototoxic injury and throughout regeneration. Notably, treatment with a small molecule inhibitor of c-Jun-N-terminal kinase disrupted the orientation of regenerated hair cells. Both of these results are consistent with the hypothesis that noncanonical Wnt signaling guides hair cell orientation during regeneration.

  11. Growth and structural discrimination of cortical neurons on randomly oriented and vertically aligned dense carbon nanotube networks

    Directory of Open Access Journals (Sweden)

    Christoph Nick

    2014-09-01

    Full Text Available The growth of cortical neurons on three dimensional structures of spatially defined (structured randomly oriented, as well as on vertically aligned, carbon nanotubes (CNT is studied. Cortical neurons are attracted towards both types of CNT nano-architectures. For both, neurons form clusters in close vicinity to the CNT structures whereupon the randomly oriented CNTs are more closely colonised than the CNT pillars. Neurons develop communication paths via neurites on both nanoarchitectures. These neuron cells attach preferentially on the CNT sidewalls of the vertically aligned CNT architecture instead than onto the tips of the individual CNT pillars.

  12. Influence of crystal shapes on radiative fluxes in visible wavelength: ice crystals randomly oriented in space

    Directory of Open Access Journals (Sweden)

    P. Chervet

    1996-08-01

    Full Text Available Radiative properties of cirrus clouds are one of the major unsolved problems in climate studies and global radiation budget. These clouds are generally composed of various ice-crystal shapes, so we tried to evaluate effects of the ice-crystal shape on radiative fluxes. We calculated radiative fluxes of cirrus clouds with a constant geometrical depth, composed of ice crystals with different shapes (hexagonal columns, bullets, bullet-rosettes, sizes and various concentrations. We considered ice particles randomly oriented in space (3D case and their scattering phase functions were calculated by a ray-tracing method. We calculated radiative fluxes for cirrus layers for different microphysical characteristics by using a discrete-ordinate radiative code. Results showed that the foremost effect of the ice-crystal shape on radiative properties of cirrus clouds was that on the optical thickness, while the variation of the scattering phase function with the ice shape remained less than 3% for our computations. The ice-water content may be a better choice to parameterize the optical properties of cirrus, but the shape effect must be included.

  13. Generalized Pareto for Pattern-Oriented Random Walk Modelling of Organisms' Movements.

    Directory of Open Access Journals (Sweden)

    Sophie Bertrand

    Full Text Available How organisms move and disperse is crucial to understand how population dynamics relates to the spatial heterogeneity of the environment. Random walk (RW models are typical tools to describe movement patterns. Whether Lévy or alternative RW better describes forager movements is keenly debated. We get around this issue using the Generalized Pareto Distribution (GPD. GPD includes as specific cases Normal, exponential and power law distributions, which underlie Brownian, Poisson-like and Lévy walks respectively. Whereas previous studies typically confronted a limited set of candidate models, GPD lets the most likely RW model emerge from the data. We illustrate the wide applicability of the method using GPS-tracked seabird foraging movements and fishing vessel movements tracked by Vessel Monitoring System (VMS, both collected in the Peruvian pelagic ecosystem. The two parameters from the fitted GPD, a scale and a shape parameter, provide a synoptic characterization of the observed movement in terms of characteristic scale and diffusive property. They reveal and quantify the variability, among species and individuals, of the spatial strategies selected by predators foraging on a common prey field. The GPD parameters constitute relevant metrics for (1 providing a synthetic and pattern-oriented description of movement, (2 using top predators as ecosystem indicators and (3 studying the variability of spatial behaviour among species or among individuals with different personalities.

  14. Oriented Markov random field based dendritic spine segmentation for fluorescence microscopy images.

    Science.gov (United States)

    Cheng, Jie; Zhou, Xiaobo; Miller, Eric L; Alvarez, Veronica A; Sabatini, Bernardo L; Wong, Stephen T C

    2010-10-01

    Dendritic spines have been shown to be closely related to various functional properties of the neuron. Usually dendritic spines are manually labeled to analyze their morphological changes, which is very time-consuming and susceptible to operator bias, even with the assistance of computers. To deal with these issues, several methods have been recently proposed to automatically detect and measure the dendritic spines with little human interaction. However, problems such as degraded detection performance for images with larger pixel size (e.g. 0.125 μm/pixel instead of 0.08 μm/pixel) still exist in these methods. Moreover, the shapes of detected spines are also distorted. For example, the "necks" of some spines are missed. Here we present an oriented Markov random field (OMRF) based algorithm which improves spine detection as well as their geometric characterization. We begin with the identification of a region of interest (ROI) containing all the dendrites and spines to be analyzed. For this purpose, we introduce an adaptive procedure for identifying the image background. Next, the OMRF model is discussed within a statistical framework and the segmentation is solved as a maximum a posteriori estimation (MAP) problem, whose optimal solution is found by a knowledge-guided iterative conditional mode (KICM) algorithm. Compared with the existing algorithms, the proposed algorithm not only provides a more accurate representation of the spine shape, but also improves the detection performance by more than 50% with regard to reducing both the misses and false detection.

  15. Generalized Pareto for Pattern-Oriented Random Walk Modelling of Organisms' Movements.

    Science.gov (United States)

    Bertrand, Sophie; Joo, Rocío; Fablet, Ronan

    2015-01-01

    How organisms move and disperse is crucial to understand how population dynamics relates to the spatial heterogeneity of the environment. Random walk (RW) models are typical tools to describe movement patterns. Whether Lévy or alternative RW better describes forager movements is keenly debated. We get around this issue using the Generalized Pareto Distribution (GPD). GPD includes as specific cases Normal, exponential and power law distributions, which underlie Brownian, Poisson-like and Lévy walks respectively. Whereas previous studies typically confronted a limited set of candidate models, GPD lets the most likely RW model emerge from the data. We illustrate the wide applicability of the method using GPS-tracked seabird foraging movements and fishing vessel movements tracked by Vessel Monitoring System (VMS), both collected in the Peruvian pelagic ecosystem. The two parameters from the fitted GPD, a scale and a shape parameter, provide a synoptic characterization of the observed movement in terms of characteristic scale and diffusive property. They reveal and quantify the variability, among species and individuals, of the spatial strategies selected by predators foraging on a common prey field. The GPD parameters constitute relevant metrics for (1) providing a synthetic and pattern-oriented description of movement, (2) using top predators as ecosystem indicators and (3) studying the variability of spatial behaviour among species or among individuals with different personalities.

  16. Single molecule fluorescence image patterns linked to dipole orientation and axial position: application to myosin cross-bridges in muscle fibers.

    Directory of Open Access Journals (Sweden)

    Thomas P Burghardt

    2011-02-01

    Full Text Available Photoactivatable fluorescent probes developed specifically for single molecule detection extend advantages of single molecule imaging to high probe density regions of cells and tissues. They perform in the native biomolecule environment and have been used to detect both probe position and orientation.Fluorescence emission from a single photoactivated probe captured in an oil immersion, high numerical aperture objective, produces a spatial pattern on the detector that is a linear combination of 6 independent and distinct spatial basis patterns with weighting coefficients specifying emission dipole orientation. Basis patterns are tabulated for single photoactivated probes labeling myosin cross-bridges in a permeabilized muscle fiber undergoing total internal reflection illumination. Emitter proximity to the glass/aqueous interface at the coverslip implies the dipole near-field and dipole power normalization are significant affecters of the basis patterns. Other characteristics of the basis patterns are contributed by field polarization rotation with transmission through the microscope optics and refraction by the filter set. Pattern recognition utilized the generalized linear model, maximum likelihood fitting, for Poisson distributed uncertainties. This fitting method is more appropriate for treating low signal level photon counting data than χ(2 minimization.Results indicate that emission dipole orientation is measurable from the intensity image except for the ambiguity under dipole inversion. The advantage over an alternative method comparing two measured polarized emission intensities using an analyzing polarizer is that information in the intensity spatial distribution provides more constraints on fitted parameters and a single image provides all the information needed. Axial distance dependence in the emission pattern is also exploited to measure relative probe position near focus. Single molecule images from axial scanning fitted

  17. Bilateral robotic priming before task-oriented approach in subacute stroke rehabilitation: a pilot randomized controlled trial.

    Science.gov (United States)

    Hsieh, Yu-Wei; Wu, Ching-Yi; Wang, Wei-En; Lin, Keh-Chung; Chang, Ku-Chou; Chen, Chih-Chi; Liu, Chien-Ting

    2017-02-01

    To investigate the treatment effects of bilateral robotic priming combined with the task-oriented approach on motor impairment, disability, daily function, and quality of life in patients with subacute stroke. A randomized controlled trial. Occupational therapy clinics in medical centers. Thirty-one subacute stroke patients were recruited. Participants were randomly assigned to receive bilateral priming combined with the task-oriented approach (i.e., primed group) or to the task-oriented approach alone (i.e., unprimed group) for 90 minutes/day, 5 days/week for 4 weeks. The primed group began with the bilateral priming technique by using a bimanual robot-aided device. Motor impairments were assessed by the Fugal-Meyer Assessment, grip strength, and the Box and Block Test. Disability and daily function were measured by the modified Rankin Scale, the Functional Independence Measure, and actigraphy. Quality of life was examined by the Stroke Impact Scale. The primed and unprimed groups improved significantly on most outcomes over time. The primed group demonstrated significantly better improvement on the Stroke Impact Scale strength subscale ( p = 0.012) and a trend for greater improvement on the modified Rankin Scale ( p = 0.065) than the unprimed group. Bilateral priming combined with the task-oriented approach elicited more improvements in self-reported strength and disability degrees than the task-oriented approach by itself. Further large-scale research with at least 31 participants in each intervention group is suggested to confirm the study findings.

  18. Perturbation theory for nematic liquid crystals of axially symmetric molecules: Evaluation of fourth rank orientational order parameter

    International Nuclear Information System (INIS)

    Singh, K.

    1993-11-01

    Using a statistical mechanical perturbation theory for isotropic-nematic transition we report a calculation of second and fourth rank orientation order parameters and thermodynamic properties for a model system of prolate ellipsoids of revolution parameterized by its length-to-width ratio. The influence of attractive potential represented by dispersion interaction on a variety of thermodynamic properties is analysed. Inclusion of fourth rank orientational order parameter in calculation slightly changes the transition parameter. (author). 7 refs, 1 tab

  19. Hindrance Velocity Model for Phase Segregation in Suspensions of Poly-dispersed Randomly Oriented Spheroids

    Science.gov (United States)

    Faroughi, S. A.; Huber, C.

    2015-12-01

    Crystal settling and bubbles migration in magmas have significant effects on the physical and chemical evolution of magmas. The rate of phase segregation is controlled by the force balance that governs the migration of particles suspended in the melt. The relative velocity of a single particle or bubble in a quiescent infinite fluid (melt) is well characterized; however, the interplay between particles or bubbles in suspensions and emulsions and its effect on their settling/rising velocity remains poorly quantified. We propose a theoretical model for the hindered velocity of non-Brownian emulsions of nondeformable droplets, and suspensions of spherical solid particles in the creeping flow regime. The model is based on three sets of hydrodynamic corrections: two on the drag coefficient experienced by each particle to account for both return flow and Smoluchowski effects and a correction on the mixture rheology to account for nonlocal interactions between particles. The model is then extended for mono-disperse non-spherical solid particles that are randomly oriented. The non-spherical particles are idealized as spheroids and characterized by their aspect ratio. The poly-disperse nature of natural suspensions is then taken into consideration by introducing an effective volume fraction of particles for each class of mono-disperse particles sizes. Our model is tested against new and published experimental data over a wide range of particle volume fraction and viscosity ratios between the constituents of dispersions. We find an excellent agreement between our model and experiments. We also show two significant applications for our model: (1) We demonstrate that hindered settling can increase mineral residence time by up to an order of magnitude in convecting magma chambers. (2) We provide a model to correct for particle interactions in the conventional hydrometer test to estimate the particle size distribution in soils. Our model offers a greatly improved agreement with

  20. A Randomized Trial to Measure the Efficacy of Applying Task Oriented Role Assignment to Improve Neonatal Resuscitation

    Science.gov (United States)

    2017-05-06

    In an effort to address performance gaps we devised a teaching paradigm, called Task-Oriented Role Ass ignment’, in which we have delegated a...task delegation , thereby improving NRP performance. Health care professionals taking the NRP course were randomized to either the control group, which...such as leadership (mean = 4· control, s study; p = 0.05). However, both groups scored similarly in overall NRP task performance with mean scores of

  1. Dynamical Orientation of Large Molecules on Oxide Surfaces and its Implications for Dye-Sensitized Solar Cells

    KAUST Repository

    Brennan, Thomas P.

    2013-11-12

    A dual experimental-computational approach utilizing near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and density functional theory-molecular dynamics (DFT-MD) is presented for determining the orientation of a large adsorbate on an oxide substrate. A system of interest in the field of dye-sensitized solar cells is studied: an organic cyanoacrylic acid-based donor-π-acceptor dye (WN1) bound to anatase TiO2. Assessment of nitrogen K-edge NEXAFS spectra is supported by calculations of the electronic structure that indicate energetically discrete transitions associated with the two π systems of the C-N triple bond in the cyanoacrylic acid portion of the dye. Angle-resolved NEXAFS spectra are fitted to determine the orientation of these two orbital systems, and the results indicate an upright orientation of the adsorbed dye, 63 from the TiO2 surface plane. These experimental results are then compared to computational studies of the WN1 dye on an anatase (101) TiO2 slab. The ground state structure obtained from standard DFT optimization is less upright (45 from the surface) than the NEXAFS results. However, DFT-MD simulations, which provide a more realistic depiction of the dye at room temperature, exhibit excellent agreement - within 2 on average - with the angles determined via NEXAFS, demonstrating the importance of accounting for the dynamic nature of adsorbate-substrate interactions and DFT-MD\\'s powerful predictive abilities. © 2013 American Chemical Society.

  2. Dynamical Orientation of Large Molecules on Oxide Surfaces and its Implications for Dye-Sensitized Solar Cells

    KAUST Repository

    Brennan, Thomas P.; Tanskanen, Jukka T.; Bakke, Jonathan R.; Nguyen, William H.; Nordlund, Dennis; Toney, Michael F.; McGehee, Michael D.; Sellinger, Alan; Bent, Stacey F.

    2013-01-01

    A dual experimental-computational approach utilizing near-edge X-ray absorption fine structure (NEXAFS) spectroscopy and density functional theory-molecular dynamics (DFT-MD) is presented for determining the orientation of a large adsorbate on an oxide substrate. A system of interest in the field of dye-sensitized solar cells is studied: an organic cyanoacrylic acid-based donor-π-acceptor dye (WN1) bound to anatase TiO2. Assessment of nitrogen K-edge NEXAFS spectra is supported by calculations of the electronic structure that indicate energetically discrete transitions associated with the two π systems of the C-N triple bond in the cyanoacrylic acid portion of the dye. Angle-resolved NEXAFS spectra are fitted to determine the orientation of these two orbital systems, and the results indicate an upright orientation of the adsorbed dye, 63 from the TiO2 surface plane. These experimental results are then compared to computational studies of the WN1 dye on an anatase (101) TiO2 slab. The ground state structure obtained from standard DFT optimization is less upright (45 from the surface) than the NEXAFS results. However, DFT-MD simulations, which provide a more realistic depiction of the dye at room temperature, exhibit excellent agreement - within 2 on average - with the angles determined via NEXAFS, demonstrating the importance of accounting for the dynamic nature of adsorbate-substrate interactions and DFT-MD's powerful predictive abilities. © 2013 American Chemical Society.

  3. Task-Oriented Training with Computer Games for People with Rheumatoid Arthritis or Hand Osteoarthritis: A Feasibility Randomized Controlled Trial.

    Science.gov (United States)

    Srikesavan, Cynthia Swarnalatha; Shay, Barbara; Szturm, Tony

    2016-09-13

    To examine the feasibility of a clinical trial on a novel, home-based task-oriented training with conventional hand exercises in people with rheumatoid arthritis or hand osteoarthritis. To explore the experiences of participants who completed their respective home exercise programmes. Thirty volunteer participants aged between 30 and 60 years and diagnosed with rheumatoid arthritis or hand osteoarthritis were proposed for a single-center, assessor-blinded, randomized controlled trial ( ClinicalTrials.gov : NCT01635582). Participants received task-oriented training with interactive computer games and objects of daily life or finger mobility and strengthening exercises. Both programmes were home based and were done four sessions per week with 20 minutes each session for 6 weeks. Major feasibility outcomes were number of volunteers screened, randomized, and retained; completion of blinded assessments, exercise training, and home exercise sessions; equipment and data management; and clinical outcomes of hand function. Reaching the recruitment target in 18 months and achieving exercise compliance >80% were set as success criteria. Concurrent with the trial, focus group interviews explored experiences of those participants who completed their respective programmes. After trial initiation, revisions in inclusion criteria were required to promote recruitment. A total of 17 participants were randomized and 15 were retained. Completion of assessments, exercise training, and home exercise sessions; equipment and data collection and management demonstrated excellent feasibility. Both groups improved in hand function outcomes and exercise compliance was above 85%. Participants perceived both programmes as appropriate and acceptable. Participants who completed task-oriented training also agreed that playing different computer games was enjoyable, engaging, and motivating. Findings demonstrate initial evidence on recruitment, feasibility of trial procedures, and acceptability of

  4. Do Savings Mediate Changes in Adolescents' Future Orientation and Health-Related Outcomes? Findings From Randomized Experiment in Uganda.

    Science.gov (United States)

    Karimli, Leyla; Ssewamala, Fred M

    2015-10-01

    This present study tests the proposition that an economic strengthening intervention for families caring for AIDS-orphaned adolescents would positively affect adolescent future orientation and psychosocial outcomes through increased asset accumulation (in this case, by increasing family savings). Using longitudinal data from the cluster-randomized experiment, we ran generalized estimating equation models with robust standard errors clustering on individual observations. To examine whether family savings mediate the effect of the intervention on adolescents' future orientation and psychosocial outcomes, analyses were conducted in three steps: (1) testing the effect of intervention on mediator; (2) testing the effect of mediator on outcomes, controlling for the intervention; and (3) testing the significance of mediating effect using Sobel-Goodman method. Asymmetric confidence intervals for mediated effect were obtained through bootstrapping-to address the assumption of normal distribution. Results indicate that participation in a matched Child Savings Account (CSA) program improved adolescents' future orientation and psychosocial outcomes by reducing hopelessness, enhancing self-concept, and improving adolescents' confidence about their educational plans. However, the positive intervention effect on adolescent future orientation and psychosocial outcomes was not transmitted through saving. In other words, participation in the matched CSA program improved adolescent future orientation and psychosocial outcomes regardless of its impact on reported savings. Further research is necessary to understand exactly how participation in economic strengthening interventions, for example, those that employ matched CSAs, shape adolescent future orientation and psychosocial outcomes: what, if not savings, transmits the treatment effect and how? Copyright © 2015 Society for Adolescent Health and Medicine. Published by Elsevier Inc. All rights reserved.

  5. Ionization of one- and three-dimensionally-oriented asymmetric-top molecules by intense circularly polarized femtosecond laser pulses

    DEFF Research Database (Denmark)

    Hansen, Jonas Lerche; Holmegaard, Lotte; Kalhøj, Line

    2011-01-01

    are quantum-state selected using a deflector and three-dimensionally (3D) aligned and oriented adiabatically using an elliptically polarized laser pulse in combination with a static electric field. A characteristic splitting in the molecular frame photoelectron momentum distribution reveals the position...... of the nodal planes of the molecular orbitals from which ionization occurs. The experimental results are supported by a theoretical tunneling model that includes and quantifies the splitting in the momentum distribution. The focus of the present article is to understand strong-field ionization from 3D...

  6. A Novel Screen for Suppressors of Breast Tumor Cell Growth Using an Oriented Random Peptide Library Method to Identify Inhibitors of the ErbB2 Tyrosine Kinase

    National Research Council Canada - National Science Library

    Carraway, Kermit

    1998-01-01

    .... To identify potential antagonists, the extracellular ligand binding domain of the ErbB2 is immobilized on a column support, and used to affinity purify cyclic peptides from oriented random peptide libraries...

  7. A Novel Screen for Suppressors of Breast Tumor Cell Growth Using an Oriented Random Peptide Library Method to Identify Inhibitors of the ErbB2 Tyrosine Kinase

    National Research Council Canada - National Science Library

    Carraway, Kermit

    1999-01-01

    .... To identify potential antagonists, the extracellular ligand binding domain of the ErbB2 is immobilized on a column support, and used to affinity purify cyclic peptides from oriented random peptide libraries...

  8. Mechanical properties of banana/kenaf fiber-reinforced hybrid polyester composites: Effect of woven fabric and random orientation

    International Nuclear Information System (INIS)

    Alavudeen, A.; Rajini, N.; Karthikeyan, S.; Thiruchitrambalam, M.; Venkateshwaren, N.

    2015-01-01

    Highlights: • This paper is presents the fabrications of kenaf/banana fiber hybrid composites. • Effect of weaving pattern and random orientation on mechanical properties was studied. • Role of interfacial adhesion due to chemical modifications were analyzed with the aid of SEM. • Hybridization of kenaf and banana fibers in plain woven composites exhibits maximum mechanical strength. - Abstract: The present work deals with the effect of weaving patterns and random orientatation on the mechanical properties of banana, kenaf and banana/kenaf fiber-reinforced hybrid polyester composites. Composites were prepared using the hand lay-up method with two different weaving patterns, namely, plain and twill type. Of the two weaving patterns, the plain type showed improved tensile properties compared to the twill type in all the fabricated composites. Furthermore, the maximum increase in mechanical strength was observed in the plain woven hybrid composites rather than in randomly oriented composites. This indicates minimum stress development at the interface of composites due to the distribution of load transfer along the fiber direction. Moreover, alkali (NaOH) and sodium lauryl sulfate (SLS) treatments appear to provide an additional improvement in mechanical strength through enhanced interfacial bonding. Morphological studies of fractured mechanical testing samples were performed by scanning electron microscopy (SEM) to understand the de-bonding of fiber/matrix adhesion

  9. Reactive scattering from oriented molecules: The three-center reaction K+ICl --> KI+Cl, KCl+I

    Science.gov (United States)

    Loesch, H. J.; Möller, J.

    1992-12-01

    In a crossed molecular beam experiment, we have measured the angular and time-of-flight (TOF) distributions of the products KCl and KI formed in the reaction K+ICl→KI+Cl, KCl+I at an elevated collision energy of Etr=1.64 eV. Employing the brute force method, we have prepared an oriented ICl beam and studied in addition also the orientation dependence of these distributions. The results are (i) KCl is the dominant product, but also KI is substantially formed with a branching ratio of 4:1; (ii) the double differential reaction cross section in the center-of-mass frame (contour maps) indicates that all products are preferentially forward scattered and constrained to the forward hemisphere; (iii) the KCl flux consists of two distinct components which differ markedly in kinetic energy and dependence on the ICl orientation; there are also indications of the existence of two components of KI; (iv) 65%, 84%, and 64% of the available energy is vested into the internal degrees of freedom for the fast, slow component of KCl and KI, respectively; (v) the existence of two components can be rationalized on the basis of the harpooning mechanism where the jumping electron accesses the ground state or one of the low excited states of the ICl- ion and triggers the subsequent explosion of the ion with more or less kinetic energy of the fragments depending on the initially populated state; (vi) the energies released during dissociation of ICl- in the 2Σ ground state and the first 2Π state are ≤0.19 and ≤1.2 eV, respectively; (vii) the fast KCl component features a negative steric effect suggesting favorable product formation for attacks of K to the I end of ICl, the steric effect of the slow KI component is positive, i.e., attacks to the Cl end form products favorably; the other components exhibit no significant steric effect; (viii) the steric effects can be quantitatively rationalized using the same model as mentioned above; (ix) the magnitude of the steric effect suggests a

  10. The Influence of Coping-oriented Hypnotic Suggestions on Chronic Pain in Patients with Spinal Cord Injury (SCI): A Randomized Controlled Study

    DEFF Research Database (Denmark)

    Knudsen, Lone; Kjøgx, Heidi; Kasch, Helge

    -hypnosis is unknown. The aim is to investigate the effect of coping-oriented hypnotic suggestions on chronic pain post-hypnosis. Methods: Seventy-five SCI-patients with chronic pain (>3, NRS 0-10) are randomized into one of three conditions; 1) coping-oriented hypnosis plus current treatment, 2) neutral hypnosis plus...

  11. Effects of Coping-Oriented Couples Therapy on Depression: A Randomized Clinical Trial

    Science.gov (United States)

    Bodenmann, Guy; Plancherel, Bernard; Beach, Steven R. H.; Widmer, Kathrin; Gabriel, Barbara; Meuwly, Nathalie; Charvoz, Linda; Hautzinger, Martin; Schramm, Elisabeth

    2008-01-01

    The aim of this study was to evaluate the effectiveness of treating depression with coping-oriented couples therapy (COCT) as compared with cognitive-behavioral therapy (CBT; A. T. Beck, C. Ward, & M. Mendelson, 1961) and interpersonal psychotherapy (IPT; M. M. Weissman, J. C. Markowitz, & G. L. Klerman, 2000). Sixty couples, including 1…

  12. Random Pattern Vertically Oriented, Partial Thickness Buccinator Myomucosal Flap for Intraoral Reconstruction: A Report of Two Cases

    Directory of Open Access Journals (Sweden)

    Amin Rahpeyma

    2016-05-01

    Full Text Available Introduction: Reconstruction of the oral cavity witha flap design containing the buccal mucosa and buccinator muscle but excluding the facial artery and vein is the topic of these case reports. Case Reports: This article uses random pattern vertically oriented partial thickness buccinator myomucosal flap for intraoral reconstruction in two cases. The first was for lining the mandibular anterior vestibule in a trauma patient. The second was for oral side coverage of bone graft in special cleft patient. In both patients, this flap survived and good bone coverage with non-keratinized mucosa was obtained. Conclusion:  Thin long buccal myomucosal flap not including facial artery and vein can survive.

  13. Shape dependency of the extinction and absorption cross sections of dust aerosols modeled as randomly oriented spheroids

    Directory of Open Access Journals (Sweden)

    R. Wagner

    2011-09-01

    Full Text Available We present computational results on the shape dependency of the extinction and absorption cross sections of dustlike aerosol particles that were modeled as randomly oriented spheroids. Shape dependent variations in the extinction cross sections are largest in the size regime that is governed by the interference structure. Elongated spheroids best fitted measured extinction spectra of re-dispersed Saharan dust samples. For dust particles smaller than 1.5 μm in diameter and low absorption potential, shape effects on the absorption cross sections are very small.

  14. Orientating lipase molecules through surface chemical control for enhanced activity: A QCM-D and ToF-SIMS investigation.

    Science.gov (United States)

    Joyce, Paul; Kempson, Ivan; Prestidge, Clive A

    2016-06-01

    Bio-active materials consisting of lipase encapsulated within porous silica particles were engineered to control the adsorption kinetics and molecular orientation of lipase, which play critical roles in the digestion kinetics of triglycerides. The adsorption kinetics of Candida antartica lipase A (CalA) was monitored using quartz crystal microbalance with dissipation (QCM-D) and controlled by altering the hydrophobicity of a silica binding support. The extent of adsorption was 2-fold greater when CalA was adsorbed onto hydrophobic silica compared to hydrophilic silica. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) fragmentation patterns, in conjunction with multivariate statistics, demonstrated enhanced exposure of the lipase's catalytic domain, specifically the histidine group responsible for activity, when CalA was adsorbed on hydrophilic silica. Consequently, lipid digestion kinetics were enhanced when CalA was loaded in hydrophilic porous silica particles, i.e., a 2-fold increase in the pseudo-first-order rate constant for digestion when compared to free lipase. In contrast, digestion kinetics were inhibited when CalA was hosted in hydrophobic porous silica, i.e., a 5-fold decrease in pseudo-first-order rate constant for digestion when compared to free lipase. These findings provide valuable insights into the mechanism of lipase action which can be exploited to develop smarter food and drug delivery systems consisting of porous lipid-based materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  15. Off-resonant vibrational excitation: Orientational dependence and spatial control of photofragments

    DEFF Research Database (Denmark)

    Machholm, Mette; Henriksen, Niels Engholm

    2000-01-01

    Off-resonant and resonant vibrational excitation with short intense infrared (IR) laser pulses creates localized oscillating wave packets, but differs by the efficiency of the excitation and surprisingly by the orientational dependence. Orientational selectivity of the vibrational excitation...... of randomly oriented heteronuclear diatomic molecules can be obtained under simultaneous irradiation by a resonant and an off-resonant intense IR laser pulse: Molecules with one initial orientation will be vibrationally excited, while those with the opposite orientation will be at rest. The orientation-dependent...... distribution. (C) 2000 American Institute of Physics....

  16. Analysis and modeling of resistive switching mechanisms oriented to resistive random-access memory

    International Nuclear Information System (INIS)

    Huang Da; Wu Jun-Jie; Tang Yu-Hua

    2013-01-01

    With the progress of the semiconductor industry, the resistive random-access memory (RAM) has drawn increasing attention. The discovery of the memristor has brought much attention to this study. Research has focused on the resistive switching characteristics of different materials and the analysis of resistive switching mechanisms. We discuss the resistive switching mechanisms of different materials in this paper and analyze the differences of those mechanisms from the view point of circuitry to establish their respective circuit models. Finally, simulations are presented. We give the prospect of using different materials in resistive RAM on account of their resistive switching mechanisms, which are applied to explain their resistive switchings

  17. Mindfulness-Oriented Recovery Enhancement for Internet Gaming Disorder in U.S. Adults: A Stage 1 Randomized Controlled Trial

    Science.gov (United States)

    Li, Wen; Garland, Eric L.; McGovern, Patricia; O'Brien, Jennifer E.; Tronnier, Christine; Howard, Matthew O.

    2017-01-01

    Empirical studies have identified increasing rates of Internet Gaming Disorder (IGD) and associated adverse consequences. However, very few evidence-based interventions have been evaluated for IGD or problematic video gaming behaviors. This study evaluated Mindfulness-Oriented Recovery Enhancement (MORE) as a treatment for IGD. Thirty adults (M age = 25.0, SD = 5.4) with IGD or problematic video gaming behaviors were randomized to 8 weeks of group-based MORE or 8 weeks of a support group (SG) control condition. Outcome measures were administered at pre-and posttreatment, and 3-month following treatment completion using self-report instruments. Linear mixed models were used for outcome analyses. MORE participants had significantly greater reductions in the number of DSM-5 IGD criteria they met, craving for video gaming, and maladaptive cognitions associated with gaming than SG participants, and therapeutic benefits were maintained at 3-month follow-up. MORE is a promising treatment approach for IGD. PMID:28437120

  18. Highly efficient hybrid energy generator: coupled organic photovoltaic device and randomly oriented electrospun poly(vinylidene fluoride) nanofiber.

    Science.gov (United States)

    Park, Boongik; Lee, Kihwan; Park, Jongjin; Kim, Jongmin; Kim, Ohyun

    2013-03-01

    A hybrid architecture consisting of an inverted organic photovoltaic device and a randomly-oriented electrospun PVDF piezoelectric device was fabricated as a highly-efficient energy generator. It uses the inverted photovoltaic device with coupled electrospun PVDF nanofibers as tandem structure to convert solar and mechanical vibrations energy to electricity simultaneously or individually. The power conversion efficiency of the photovoltaic device was also significantly improved up to 4.72% by optimized processes such as intrinsic ZnO, MoO3 and active layer. A simple electrospinning method with the two electrode technique was adopted to achieve a high voltage of - 300 mV in PVDF piezoelectric fibers. Highly-efficient HEG using voltage adder circuit provides the conceptual possibility of realizing multi-functional energy generator whenever and wherever various energy sources are available.

  19. Random oriented hexagonal nickel hydroxide nanoplates grown on graphene as binder free anode for lithium ion battery with high capacity

    Science.gov (United States)

    Du, Yingjie; Ma, Hu; Guo, Mingxuan; Gao, Tie; Li, Haibo

    2018-05-01

    In this work, two-step method has been employed to prepare random oriented hexagonal hydroxide nanoplates on graphene (Ni(OH)2@G) as binder free anode for lithium ion battery (LIB) with high capacity. The morphology, microstructure, crystal phase and elemental bonding have been characterized. When evaluated as anode for LIB, the Ni(OH)2@G exhibited high initial discharge capacity of 1318 mAh/g at the current density of 50 mA/g. After 80 cycles, the capacity was maintained at 834 mAh/g, implying 63.3% remaining. Even the charge rate was increased to 2000 mA/g, an impressive capacity of 141 mAh/g can be obtained, indicating good rate capability. The superior LIB behavior of Ni(OH)2@G is ascribed to the excellent combination between Ni(OH)2 nanoplates and graphene via both covalent chemical bonding and van der Waals interactions.

  20. Comparison of antiemetic efficacy of granisetron and ondansetron in Oriental patients: a randomized crossover study.

    Science.gov (United States)

    Poon, R. T.; Chow, L. W.

    1998-01-01

    A double-blind randomized crossover trial was performed to compare the antiemetic efficacy of two 5-HT3 receptor antagonists, granisetron and ondansetron, in Chinese patients receiving adjuvant chemotherapy (cyclophosphamide, methotrexate and 5-fluorouracil) for breast cancer. Twenty patients were randomized to receive chemotherapy with either granisetron on day 1 and ondansetron on day 8 of the first cycle followed by the reverse order in the second cycle, or vice versa. The number of vomiting episodes and the severity of nausea in the first 24 h (acute vomiting/nausea) and the following 7 days (delayed vomiting/nausea) were studied. Acute vomiting was completely prevented in 29 (72.5%) cycles with granisetron and 27 (67.5%) cycles with ondansetron, and treatment failure (>5 vomiting episodes) occurred in two (5%) cycles with each agent (P = NS). Acute nausea was completely controlled in 15 (37.5%) cycles with granisetron and 14 (35%) cycles with ondansetron, whereas severe acute nausea occurred in four (10%) cycles with each agent (P = NS). However, complete response for delayed vomiting was observed in only 21 (52.5%) cycles with granisetron and 22 (55%) cycles with ondansetron (P = NS), and delayed nausea was completely controlled in only 11 (27.5%) and ten (25%) cycles respectively (P = NS). In conclusion, both granisetron and ondansetron are effective in controlling acute nausea and vomiting in Chinese patients, with equivalent antiemetic efficacy. Control of delayed nausea and vomiting is less satisfactory. PMID:9635849

  1. Mechanical properties of unidirectional and randomly oriented kenaf bast fibre composites using polypropylene resin matrix

    International Nuclear Information System (INIS)

    Sharifah Hanisah Syed Abd Aziz; Khairul Zaman Mohd Dahlan

    2004-01-01

    Fibres are known to confer strength and rigidity to the weak and brittle matrix and currently, research in composite materials is being directed at using natural fibers instead of synthetic fibres. In this work long and random kenaf fibers were used in the as-received condition and alkalized with a 0.06M NaOH solution. They were combined with polypropylene thin sheets and hot-pressed to form natural fibre composites. The mechanical properties of the composites were investigated to observe the effect of fibre alignment, fibre treatment, and the method of moulding technique used. A general trend was observed whereby alkalized and long fibre composites give higher flexural modulus and flexural strength compared with random mat and untreated fibres. The long fibre composites also gave a higher work of fracture. However, the correlation between fibre surface treatment and the work of fracture was less clear. The method of moulding used also need to be improved to optimize the performance of the composites manufactured as the overall mechanical test result showed some irregularities. Pre-irradiation on the polypropylene pellets before the composite is manufactured will be considered as one of the mechanism in enhancing the mechanical performance of the composites in future work. (Author)

  2. Resource-oriented coaching for reduction of examination-related stress in medical students: an exploratory randomized controlled trial.

    Science.gov (United States)

    Kötter, Thomas; Niebuhr, Frank

    2016-01-01

    The years spent in acquiring medical education is considered a stressful period in the life of many students. Students whose mental health deteriorates during this long period of study are less likely to become empathic and productive physicians. In addition to other specific stressors, academic examinations seem to further induce medical school-related stress and anxiety. Combined group and individual resource-oriented coaching early in medical education might reduce examination-related stress and anxiety and, consequently, enhance academic performance. Good quality evidence, however, remains scarce. In this study, therefore, we explored the question of whether coaching affects examination-related stress and health in medical students. We conducted a randomized controlled trial. Students who registered for the first medical academic examination in August 2014 at the University of Lübeck were recruited and randomized into three groups. The intervention groups 1 and 2 received a 1-hour psychoeducative seminar. Group 1 additionally received two 1-hour sessions of individual coaching during examination preparation. Group 3 served as a control group. We compared changes in self-rated general health (measured by a single item), anxiety and depression (measured by the hospital anxiety and depression scale), as well as medical school stress (measured by the perceived medical school stress instrument). In order to further investigate the influence of group allocation on perceived medical school stress, we conducted a linear regression analysis. We saw a significant deterioration of general health and an increase in anxiety and depression scores in medical students while preparing for an examination. We found a small, but statistically significant, effect of group allocation on the development of perceived medical school stress. However, we could not differentiate between the effects of group coaching only and group coaching in combination with two sessions of individual

  3. Structural and magnetic properties of Co films on highly textured and randomly oriented C_6_0 layers

    International Nuclear Information System (INIS)

    Kim, Dong-Ok; Choi, Jun Woo; Lee, Dong Ryeol

    2016-01-01

    The structural and magnetic properties of Co/C_6_0/pentacene and Co/C_6_0 thin film structures were investigated. Atomic force microscopy and x-ray reflectivity analysis show that the presence or absence of a pentacene buffer layer leads to a highly textured or randomly oriented C_6_0 layer, respectively. A Co film deposited on a randomly oriented C_6_0 layer penetrates into the C_6_0 layer when it is deposited at a slow deposition rate. The Co penetration can be minimized, regardless of the Co deposition rate, by growth on a highly textured and nanostructured C_6_0/pentacene layer. Vibrating sample magnetometry measurements show that the saturation magnetization of Co/C_6_0/pentacene is significantly reduced compared to that of Co/C_6_0. On the other hand, the Co penetration does not seem to have an effect on the magnetic properties, suggesting that the structural properties of the Co and C_6_0 layer, rather than the Co penetration into the organic C_6_0 layer, are critical to the magnetic properties of the Co/C_6_0. - Highlights: • Structural and magnetic properties of metal(Co)-organic(C_6_0) interface is studied. • Highly textured C_6_0 layer was grown on a pentacene buffer layer (C_6_0/pentacene). • Co penetration into the C_6_0 is significantly suppressed in Co/C_6_0/pentacene. • The Co magnetization in Co/C_6_0/pentacene is reduced than that in Co/C_6_0.

  4. Structural and magnetic properties of Co films on highly textured and randomly oriented C{sub 60} layers

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong-Ok [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Choi, Jun Woo, E-mail: junwoo@kist.re.kr [Center for Spintronics Research, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Lee, Dong Ryeol, E-mail: drlee@ssu.ac.kr [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of)

    2016-03-01

    The structural and magnetic properties of Co/C{sub 60}/pentacene and Co/C{sub 60} thin film structures were investigated. Atomic force microscopy and x-ray reflectivity analysis show that the presence or absence of a pentacene buffer layer leads to a highly textured or randomly oriented C{sub 60} layer, respectively. A Co film deposited on a randomly oriented C{sub 60} layer penetrates into the C{sub 60} layer when it is deposited at a slow deposition rate. The Co penetration can be minimized, regardless of the Co deposition rate, by growth on a highly textured and nanostructured C{sub 60}/pentacene layer. Vibrating sample magnetometry measurements show that the saturation magnetization of Co/C{sub 60}/pentacene is significantly reduced compared to that of Co/C{sub 60}. On the other hand, the Co penetration does not seem to have an effect on the magnetic properties, suggesting that the structural properties of the Co and C{sub 60} layer, rather than the Co penetration into the organic C{sub 60} layer, are critical to the magnetic properties of the Co/C{sub 60}. - Highlights: • Structural and magnetic properties of metal(Co)-organic(C{sub 60}) interface is studied. • Highly textured C{sub 60} layer was grown on a pentacene buffer layer (C{sub 60}/pentacene). • Co penetration into the C{sub 60} is significantly suppressed in Co/C{sub 60}/pentacene. • The Co magnetization in Co/C{sub 60}/pentacene is reduced than that in Co/C{sub 60}.

  5. Infrared Extinction Performance of Randomly Oriented Microbial-Clustered Agglomerate Materials.

    Science.gov (United States)

    Li, Le; Hu, Yihua; Gu, Youlin; Zhao, Xinying; Xu, Shilong; Yu, Lei; Zheng, Zhi Ming; Wang, Peng

    2017-11-01

    In this study, the spatial structure of randomly distributed clusters of fungi An0429 spores was simulated using a cluster aggregation (CCA) model, and the single scattering parameters of fungi An0429 spores were calculated using the discrete dipole approximation (DDA) method. The transmittance of 10.6 µm infrared (IR) light in the aggregated fungi An0429 spores swarm is simulated by using the Monte Carlo method. Several parameters that affect the transmittance of 10.6 µm IR light, such as the number and radius of original fungi An0429 spores, porosity of aggregated fungi An0429 spores, and density of aggregated fungi An0429 spores of the formation aerosol area were discussed. Finally, the transmittances of microbial materials with different qualities were measured in the dynamic test platform. The simulation results showed that the parameters analyzed were closely connected with the extinction performance of fungi An0429 spores. By controlling the value of the influencing factors, the transmittance could be lower than a certain threshold to meet the requirement of attenuation in application. In addition, the experimental results showed that the Monte Carlo method could well reflect the attenuation law of IR light in fungi An0429 spore agglomerates swarms.

  6. Static magnetism and thermal switching in randomly oriented L10 FePt thin films

    Science.gov (United States)

    Lisfi, A.; Pokharel, S.; Alqarni, A.; Akioya, O.; Morgan, W.; Wuttig, M.

    2018-05-01

    Static magnetism and thermally activated magnetic relaxation were investigated in granular FePt films (20 nm-200 nm thick) with random magnetic anisotropy through hysteresis loop, torque curve and magnetization time dependence measurements. While the magnetism of thicker film (200 nm thick) is dominated by a single switching of the ordered L10 phase, thinner film (20 nm) displays a double switching, which is indicative of the presence of the disordered cubic phase. The pronounced behavior of double switching in thinner film suggests that the film grain boundary is composed of soft cubic magnetic phase. The magnetic relaxation study reveals that magnetic viscosity S of the films is strongly dependent on the external applied field and exhibits a maximum value (12 kAm) around the switching field and a vanishing behavior at low (1 kOe) and large (12 kOe) fields. The activation volume of the thermal switching was found to be much smaller than the physical volume of the granular structure due to the incoherent rotation mode of the magnetization reversal mechanism, which is established to be domain wall nucleation.

  7. Resource-oriented coaching for reduction of examination-related stress in medical students: an exploratory randomized controlled trial

    Directory of Open Access Journals (Sweden)

    Kötter T

    2016-08-01

    Full Text Available Thomas Kötter,1 Frank Niebuhr2 1Institute of Social Medicine and Epidemiology, 2Institute of Family Medicine, University of Lübeck, Lübeck, Germany Introduction: The years spent in acquiring medical education is considered a stressful period in the life of many students. Students whose mental health deteriorates during this long period of study are less likely to become empathic and productive physicians. In addition to other specific stressors, academic examinations seem to further induce medical school-related stress and anxiety. Combined group and individual resource-oriented coaching early in medical education might reduce examination-related stress and anxiety and, consequently, enhance academic performance. Good quality evidence, however, remains scarce. In this study, therefore, we explored the question of whether coaching affects examination-related stress and health in medical students.Methods: We conducted a randomized controlled trial. Students who registered for the first medical academic examination in August 2014 at the University of Lübeck were recruited and randomized into three groups. The intervention groups 1 and 2 received a 1-hour psychoeducative seminar. Group 1 additionally received two 1-hour sessions of individual coaching during examination preparation. Group 3 served as a control group. We compared changes in self-rated general health (measured by a single item, anxiety and depression (measured by the hospital anxiety and depression scale, as well as medical school stress (measured by the perceived medical school stress instrument. In order to further investigate the influence of group allocation on perceived medical school stress, we conducted a linear regression analysis.Results: We saw a significant deterioration of general health and an increase in anxiety and depression scores in medical students while preparing for an examination. We found a small, but statistically significant, effect of group allocation on

  8. The effect of integrated emotion-oriented care versus usual care on elderly persons with dementia in the nursing home and on nursing assistants: a randomized clinical trial

    NARCIS (Netherlands)

    Finnema, E.J.; Dr�es, R.M.; Ettema, T.P.; Ooms, M.E.; Adèr, H.J.; Ribbe, M.W.; van Tilburg, W.

    2005-01-01

    Objectives: To examine the effect of integrated emotion-oriented care on nursing home residents with dementia and nursing assistants. Design: A multi-site randomized clinical trial with matched groups, and measurements at baseline and after seven months. Setting: Sixteen psychogeriatric wards in

  9. The effect of integrated emotion-oriented care versus usual care on elderly persons with dementia in the nursing home and on nursing assistants: a randomized clinical trial

    NARCIS (Netherlands)

    Finnema, E.J.; Dr�es, R.M.; Ettema, T.P.; Ooms, M.E.; Adèr, H.J.; Ribbe, M.W.; Tilburg, van W.

    2005-01-01

    OBJECTIVES: To examine the effect of integrated emotion-oriented care on nursing home residents with dementia and nursing assistants. DESIGN: A multi-site randomized clinical trial with matched groups, and measurements at baseline and after seven months. SETTING: Sixteen psychogeriatric wards in

  10. Standard practice for X-Ray determination of retained austenite in steel with near random crystallographic orientation

    CERN Document Server

    American Society for Testing and Materials. Philadelphia

    2003-01-01

    1.1 This practice covers the determination of retained austenite phase in steel using integrated intensities (area under peak above background) of X-ray diffraction peaks using chromium Kα or molybdenum Kα X-radiation. 1.2 The method applies to carbon and alloy steels with near random crystallographic orientations of both ferrite and austenite phases. 1.3 This practice is valid for retained austenite contents from 1 % by volume and above. 1.4 If possible, X-ray diffraction peak interference from other crystalline phases such as carbides should be eliminated from the ferrite and austenite peak intensities. 1.5 Substantial alloy contents in steel cause some change in peak intensities which have not been considered in this method. Application of this method to steels with total alloy contents exceeding 15 weight % should be done with care. If necessary, the users can calculate the theoretical correction factors to account for changes in volume of the unit cells for austenite and ferrite resulting from vari...

  11. Effect of oriental medicine music therapy on patients with Hwa-byung: a study protocol for a randomized controlled trial

    Science.gov (United States)

    2012-01-01

    Background Hwa-byung, a Korean culture-bound syndrome with both psychological and somatic symptoms, is also known as ‘anger syndrome’. It includes various physical symptoms including anxiety, a feeling of overheating, a sensation of pressure on the chest, heart palpitations, respiratory stuffiness, insomnia, and anxiety. Methods/design The proposed study is a single-center, double-blind, randomized, controlled trial with two parallel arms: an oriental medicine music therapy (OMMT) group and a control music therapy (CMT) group. In total, 48 patients will be enrolled into the trial. The first visit will be the screening visit. At baseline (visit 2), all participants fulfilling both the inclusion and the exclusion criteria will be split and randomly divided into two equal groups: the OMMT and the CMT (n = 24 each). Each group will receive treatment sessions over the course of 4 weeks, twice per week, for eight sessions in total. The primary outcome is the State-Trait Anxiety Inventory (STAI), and the secondary outcomes are the Hwa-byung scale (H-scale), the Center for Epidemiologic Studies Depression Scale (CES-D), the Hwa-byung visual analogue scale (H-VAS) for primary symptoms, the World Health Organization Quality of Life scale, brief version (WHOQOL-BREF), and levels of salivary cortisol. Patients will be asked to complete questionnaires at the baseline visit (visit 2), after the last treatment session (visit 9), and at 4 weeks after the end of all trial sessions (visit 10). From the baseline (visit 2) through the follow-up (visit 10), the entire process will take a total of 53 days. Discussion This proposed study targets patients with Hwa-byung, especially those who have exhibited symptoms of anxiety. Therefore, the primary outcome is set to measure the level of anxiety. OMMT is music therapy combined with traditional Korean medicinal theories. Unlike previously reported music therapies, for which patients simply listen to music passively, in OMMT, patients

  12. Effect of oriental medicine music therapy on patients with Hwa-byung: a study protocol for a randomized controlled trial

    Directory of Open Access Journals (Sweden)

    Park Jeong-Su

    2012-09-01

    Full Text Available Abstract Background Hwa-byung, a Korean culture-bound syndrome with both psychological and somatic symptoms, is also known as ‘anger syndrome’. It includes various physical symptoms including anxiety, a feeling of overheating, a sensation of pressure on the chest, heart palpitations, respiratory stuffiness, insomnia, and anxiety. Methods/design The proposed study is a single-center, double-blind, randomized, controlled trial with two parallel arms: an oriental medicine music therapy (OMMT group and a control music therapy (CMT group. In total, 48 patients will be enrolled into the trial. The first visit will be the screening visit. At baseline (visit 2, all participants fulfilling both the inclusion and the exclusion criteria will be split and randomly divided into two equal groups: the OMMT and the CMT (n = 24 each. Each group will receive treatment sessions over the course of 4 weeks, twice per week, for eight sessions in total. The primary outcome is the State-Trait Anxiety Inventory (STAI, and the secondary outcomes are the Hwa-byung scale (H-scale, the Center for Epidemiologic Studies Depression Scale (CES-D, the Hwa-byung visual analogue scale (H-VAS for primary symptoms, the World Health Organization Quality of Life scale, brief version (WHOQOL-BREF, and levels of salivary cortisol. Patients will be asked to complete questionnaires at the baseline visit (visit 2, after the last treatment session (visit 9, and at 4 weeks after the end of all trial sessions (visit 10. From the baseline (visit 2 through the follow-up (visit 10, the entire process will take a total of 53 days. Discussion This proposed study targets patients with Hwa-byung, especially those who have exhibited symptoms of anxiety. Therefore, the primary outcome is set to measure the level of anxiety. OMMT is music therapy combined with traditional Korean medicinal theories. Unlike previously reported music therapies, for which patients simply listen to music passively, in

  13. Effects of multiple electronic shells on strong-field multiphoton ionization and high-order harmonic generation of diatomic molecules with arbitrary orientation: An all-electron time-dependent density-functional approach

    International Nuclear Information System (INIS)

    Telnov, Dmitry A.; Chu, S.-I

    2009-01-01

    We present a time-dependent density-functional theory approach with proper long-range potential for an ab initio study of the effect of correlated multielectron responses on the multiphoton ionization (MPI) and high-order harmonic generation (HHG) of diatomic molecules N 2 and F 2 in intense short laser pulse fields with arbitrary molecular orientation. We show that the contributions of inner molecular orbitals to the total MPI probability can be sufficiently large or even dominant over the highest-occupied molecular orbital, depending on detailed electronic structure and symmetry, laser field intensity, and orientation angle. The multielectron effects in HHG are also very important. They are responsible for enhanced HHG at some orientations of the molecular axis. Even strongly bound electrons may have a significant influence on the HHG process.

  14. Core stability exercise is as effective as task-oriented motor training in improving motor proficiency in children with developmental coordination disorder: a randomized controlled pilot study.

    Science.gov (United States)

    Au, Mei K; Chan, Wai M; Lee, Lin; Chen, Tracy Mk; Chau, Rosanna Mw; Pang, Marco Yc

    2014-10-01

    To compare the effectiveness of a core stability program with a task-oriented motor training program in improving motor proficiency in children with developmental coordination disorder (DCD). Randomized controlled pilot trial. Outpatient unit in a hospital. Twenty-two children diagnosed with DCD aged 6-9 years were randomly allocated to the core stability program or the task-oriented motor program. Both groups underwent their respective face-to-face training session once per week for eight consecutive weeks. They were also instructed to carry out home exercises on a daily basis during the intervention period. Short Form of the Bruininks-Oseretsky Test of Motor Proficiency (Second Edition) and Sensory Organization Test at pre- and post-intervention. Intention-to-treat analysis revealed no significant between-group difference in the change of motor proficiency standard score (P=0.717), and composite equilibrium score derived from the Sensory Organization Test (P=0.100). Further analysis showed significant improvement in motor proficiency in both the core stability (mean change (SD)=6.3(5.4); p=0.008) and task-oriented training groups (mean change(SD)=5.1(4.0); P=0.007). The composite equilibrium score was significantly increased in the task-oriented training group (mean change (SD)=6.0(5.5); P=0.009), but not in the core stability group (mean change(SD) =0.0(9.6); P=0.812). In the task-oriented training group, compliance with the home program was positively correlated with change in motor proficiency (ρ=0.680, P=0.030) and composite equilibrium score (ρ=0.638, P=0.047). The core stability exercise program is as effective as task-oriented training in improving motor proficiency among children with DCD. © The Author(s) 2014.

  15. Omitted Data in Randomized Controlled Trials for Anxiety and Depression: A Systematic Review of the Inclusion of Sexual Orientation and Gender Identity

    Science.gov (United States)

    Heck, Nicholas C.; Mirabito, Lucas A.; LeMaire, Kelly; Livingston, Nicholas A.; Flentje, Annesa

    2016-01-01

    Objective The current study examined the frequency with which randomized controlled trials (RCTs) of behavioral and psychological interventions for anxiety and depression include data pertaining to participant sexual orientation and non-binary gender identities. Method Using systematic review methodology, the databases PubMed and PsycINFO were searched to identify RCTs published in 2004, 2009, and 2014. Random selections of 400 articles per database per year (2400 articles in total) were considered for inclusion in the review. Articles meeting inclusion criteria were read and coded by the research team to identify whether the trial reported data pertaining to participant sexual orientation and non-binary gender identities. Additional trial characteristics were also identified and indexed in our database (e.g., sample size, funding source etc.). Results Of the 232 articles meeting inclusion criteria, only one reported participants’ sexual orientation and zero articles included non-binary gender identities. A total of 52,769 participants were represented in the trials, 93 of which were conducted in the U.S. and 43 acknowledged the National Institutes of Health as a source of funding. Conclusions Despite known mental health disparities on the basis of sexual orientation and non-binary gender identification, researchers evaluating interventions for anxiety and depression are not reporting on these important demographic characteristics. Reporting practices must change in order to ensure that our interventions generalize to lesbian, gay, bisexual, and transgender persons. PMID:27845517

  16. Hydrophobic fluorine mediated switching of the hydrogen bonding site as well as orientation of water molecules in the aqueous mixture of monofluoroethanol: IR, molecular dynamics and quantum chemical studies.

    Science.gov (United States)

    Mondal, Saptarsi; Biswas, Biswajit; Nandy, Tonima; Singh, Prashant Chandra

    2017-09-20

    The local structures between water-water, alcohol-water and alcohol-alcohol have been investigated for aqueous mixtures of ethanol (ETH) and monofluoroethanol (MFE) by the deconvolution of IR bands in the OH stretching region, molecular dynamics simulation and quantum chemical calculations. It has been found that the addition of a small amount of ETH into the aqueous medium increases the strength of the hydrogen bonds between water molecules. In an aqueous mixture of MFE, the substitution of a single fluorine induces a change in the orientation as well as the hydrogen bonding site of water molecules from the oxygen to the fluorine terminal of MFE. The switching of the hydrogen bonding site of water in the aqueous mixture of MFE results in comparatively strong hydrogen bonds between MFE and water molecules as well as less clustering of water molecules, unlike the case of the aqueous mixture of ETH. These findings about the modification of a hydrogen bond network by the hydrophobic fluorine group probably make fluorinated molecules useful for pharmaceutical as well as biological applications.

  17. Effects of mirror therapy integrated with task-oriented exercise on the balance function of patients with poststroke hemiparesis: a randomized-controlled pilot trial.

    Science.gov (United States)

    Cha, Hyun-Gyu; Oh, Duck-Won

    2016-03-01

    This study aimed to explore the effects of mirror therapy integrated with task-oriented exercise on balance function in poststroke hemiparesis. Twenty patients with poststroke hemiparesis were assigned randomly to an experimental group (EG) and a control group (CG), with 10 individuals each. Participants of the EG and CG received a task-oriented exercise program with a focus on the strengthening of the lower limb and the practice of balance-related functional tasks. An additional option for the EG was front and side wall mirrors to provide visual feedback for their own movements while performing the exercise. The program was performed for 30 min, twice a day, five times per week for 4 weeks. Outcome measures included the Berg balance scale, the timed up-and-go test, and quantitative data (balance index and dynamic limits of stability). In the EG and CG, all variables showed significant differences between pretest and post-test (Phemiparesis.

  18. Task-oriented training with computer gaming in people with rheumatoid arthritisor osteoarthritis of the hand: study protocol of a randomized controlled pilot trial.

    Science.gov (United States)

    Srikesavan, Cynthia Swarnalatha; Shay, Barbara; Robinson, David B; Szturm, Tony

    2013-03-09

    Significant restriction in the ability to participate in home, work and community life results from pain, fatigue, joint damage, stiffness and reduced joint range of motion and muscle strength in people with rheumatoid arthritis or osteoarthritis of the hand. With modest evidence on the therapeutic effectiveness of conventional hand exercises, a task-oriented training program via real life object manipulations has been developed for people with arthritis. An innovative, computer-based gaming platform that allows a broad range of common objects to be seamlessly transformed into therapeutic input devices through instrumentation with a motion-sense mouse has also been designed. Personalized objects are selected to target specific training goals such as graded finger mobility, strength, endurance or fine/gross dexterous functions. The movements and object manipulation tasks that replicate common situations in everyday living will then be used to control and play any computer game, making practice challenging and engaging. The ongoing study is a 6-week, single-center, parallel-group, equally allocated and assessor-blinded pilot randomized controlled trial. Thirty people with rheumatoid arthritis or osteoarthritis affecting the hand will be randomized to receive either conventional hand exercises or the task-oriented training. The purpose is to determine a preliminary estimation of therapeutic effectiveness and feasibility of the task-oriented training program. Performance based and self-reported hand function, and exercise compliance are the study outcomes. Changes in outcomes (pre to post intervention) within each group will be assessed by paired Student t test or Wilcoxon signed-rank test and between groups (control versus experimental) post intervention using unpaired Student t test or Mann-Whitney U test. The study findings will inform decisions on the feasibility, safety and completion rate and will also provide preliminary data on the treatment effects of the task-oriented

  19. Economic evaluation of schema therapy and clarification-oriented psychotherapy for personality disorders: A multicenter, randomized controlled trial

    NARCIS (Netherlands)

    Bamelis, L.L.M.; Arntz, A.; Wetzelaer, P.; Verdoorn, R.; Evers, S.M.A.A.

    2015-01-01

    Purpose: To compare from a societal perspective the cost-effectiveness and cost-utility of schema therapy, clarification-oriented psychotherapy, and treatment as usual for patients with avoidant, dependent, obsessive-compulsive, paranoid, histrionic, and/or narcissistic personality disorder. Method:

  20. Flow-alignment of bicellar lipid mixtures: orientations of probe molecules and membrane-associated biomacromolecules in lipid membranes studied with polarized light

    KAUST Repository

    Kogan, Maxim; Beke-Somfai, Tamá s; Nordé n, Bengt

    2011-01-01

    Bicelles are excellent membrane-mimicking hosts for a dynamic and structural study of solutes with NMR, but the magnetic fields required for their alignment are hard to apply to optical conditions. Here we demonstrate that bicellar mixtures can be aligned by shear forces in a Couette flow cell, to provide orientation of membrane-bound retinoic acid, pyrene and cytochrome c (cyt c) protein, conveniently studied with linear dichroism spectroscopy. © 2011 The Royal Society of Chemistry.

  1. Thermodynamic and structural study of two-dimensional phase transitions and orientational order in films of linear molecules with a large quadrupole moment, physi-sorbed on lamellar substrates

    International Nuclear Information System (INIS)

    Terlain, Anne

    1984-01-01

    The 2D (two-dimensional) phase transitions and orientational order in N 2 O, CO 2 , C 2 N 2 and C 2 D 2 films physi-sorbed on the (0001) face of graphite or lamellar halides, were studied experimentally by adsorption isotherm measurements and neutron diffraction. The thermodynamic functions derived from sets of isotherms suggest that crystal monolayers of N 2 O, CO 2 , and C 2 N 2 adsorbed on graphite are orientationally ordered and that the quadrupolar interaction stabilizes the 2D crystal with respect to the 2D liquid. This stabilization leads to an increase in the 2D triple point temperature, T 2t as compared with the 2D critical temperature T 2c . For C 2 N 2 this stabilization is so pronounced that T 2t becomes virtually higher than T 2c , and the phase diagram qualitatively different, having no gas-liquid coexistence domain. From a neutron diffraction experiment we have determined the crystal structure of the C 2 N 2 monolayer. It supports our interpretation of the monolayer phase diagram. In N 2 O, CO 2 , C 2 N 2 films adsorbed on graphite the molecules lie flat on the surface and their orientational order hence differs from that in the bulk crystals resulting in a loss of adsorbate-adsorbate interaction energy. Beyond a given film thickness this loss will not be compensated by the adsorbate-substrate interaction and the film will stop growing. For most of the films studied a partial wetting transition is observed at which the film thickness increases discontinuously with temperature. Although C 2 N 2 and C 2 D 2 monolayers on graphite have comparable adsorption energies, only C 2 D 2 is adsorbed on lamellar halides. This adsorption is possible only because the monolayer has a large entropy due to orientational disorder. For C 2 N 2 , which has a higher moment of inertia, such an orientational disorder cannot exist. (author) [fr

  2. Ligand-based transport resonances of single-molecule magnet spin filters: Suppression of the Coulomb blockade and determination of the orientation of the magnetic easy axis

    OpenAIRE

    Renani, Fatemeh Rostamzadeh; Kirczenow, George

    2011-01-01

    We investigate single molecule magnet transistors (SMMTs) with ligands that support transport resonances. We find the lowest unoccupied molecular orbitals of Mn12-benzoate SMMs (with and without thiol or methyl-sulfide termination) to be on ligands, the highest occupied molecular orbitals being on the Mn12 magnetic core. We predict gate controlled switching between Coulomb blockade and coherent resonant tunneling in SMMTs based on such SMMs, strong spin filtering by the SMM in both transport ...

  3. Scattering from randomly oriented scatterers of arbitrary shape in the low-frequency limit with application to vegetation

    Science.gov (United States)

    Karam, M. A.; Fung, A. K.

    1984-01-01

    A general theory of intensity scattering from small particles of arbitrary shape was developed based on the radiative transfer theory. Upon permitting the particles to orient in accordance with any prescribed distribution, scattering models can be derived. By making an appropriate choice of the particle size, the scattering model may be used to estimate scattering from media such as snow, vegetation and sea ice. For the purpose of illustration only comparisons with measurements from a vegetated medium are shown. The difference in scattering between elliptic and circular shaped leaves is demonstrated. In the low frequency limit, the major factors on backscattering from vegetation are found to be the depth of the vegetation layer and the orientation distribution of the leaves. The shape of the leaf is of secondary importance.

  4. Ligand-based transport resonances of single-molecule-magnet spin filters: Suppression of Coulomb blockade and determination of easy-axis orientation

    Science.gov (United States)

    Rostamzadeh Renani, Fatemeh; Kirczenow, George

    2011-11-01

    We investigate single-molecule-magnet transistors (SMMTs) with ligands that support transport resonances. We find the lowest unoccupied molecular orbitals of Mn12-benzoate SMMs (with and without thiol or methyl-sulfide termination) to be on ligands, the highest occupied molecular orbitals being on the Mn12 magnetic core. We predict gate-controlled switching between Coulomb blockade and coherent resonant tunneling in SMMTs based on such SMMs, strong spin filtering by the SMM in both transport regimes, and that if such switching is observed, then the magnetic easy axis of the SMM is parallel to the direction of the current through the SMM.

  5. Thermodynamic and structural study of two-dimensional phase transitions within films of molecules physi-sorbed on graphite; the role of orientational order in wetting and roughening phenomena

    International Nuclear Information System (INIS)

    Angerand, Francois

    1987-01-01

    Two-dimensional phase transitions within films physi-sorbed upon the basal face of graphite have been investigated using two experimental methods: volumetric measurements of adsorption isotherms and neutron diffraction. Our main objective was to study the role played by orientational order in these films, its influence on their thermodynamic and structural properties, and its significance in wetting and roughening phenomena, which are indirectly accessible from adsorption studies. A comparative study of the adsorption isotherms of two molecules having comparable dipole moments, NH 3 and C 2 H 3 F, discloses very dissimilar behaviours, due to the fact that hydrogen bonding is involved in the interaction between NH 3 , but not C 2 H 3 F, molecules. The impossibility of such a bond for the interaction of the adsorbate with the substrate results in a poor cohesion energy of the NH 3 ad-film in comparison with those of its bulk condensed phases. The situation is opposite for the film of C 2 H 3 F which behaves almost as a rare gas film. From multilayer adsorption isotherms of CO it is shown that graphite (0001) is perfectly wet by the plastic (orientationally disordered) crystal phase, β-CO, whereas it is incompletely wet by the low-temperature crystal phase α-CO, in which the molecules are orientationally ordered. The critical temperatures of two-dimensional condensation have been measured for the successive ad-layers, up to the fifth. They seem to converge towards a value of 65 K, which we consider as representing the temperature of the roughening transition of the (0001) face of β-CO. A neutron diffraction study of the monolayers of N 2 O and C(CD 3 ) 4 adsorbed on graphite has been carried out. For N 2 O our results suggest a structure more involved than conjectured. For C(CD 3 ) 4 we have evidence for a triple point at 178 K. The crystal monolayer has a compact hexagonal structure. (author) [fr

  6. Quantitative time domain analysis of lifetime-based Förster resonant energy transfer measurements with fluorescent proteins: Static random isotropic fluorophore orientation distributions

    DEFF Research Database (Denmark)

    Alexandrov, Yuriy; Nikolic, Dino Solar; Dunsby, Christopher

    2018-01-01

    Förster resonant energy transfer (FRET) measurements are widely used to obtain information about molecular interactions and conformations through the dependence of FRET efficiency on the proximity of donor and acceptor fluorophores. Fluorescence lifetime measurements can provide quantitative...... into new software for fitting donor emission decay profiles. Calculated FRET parameters, including molar population fractions, are compared for the analysis of simulated and experimental FRET data under the assumption of static and dynamic fluorophores and the intermediate regimes between fully dynamic...... analysis of FRET efficiency and interacting population fraction. Many FRET experiments exploit the highly specific labelling of genetically expressed fluorescent proteins, applicable in live cells and organisms. Unfortunately, the typical assumption of fast randomization of fluorophore orientations...

  7. High electron mobility through the edge states in random networks of c-axis oriented wedge-shaped GaN nanowalls grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Bhasker, H. P.; Dhar, S.; Sain, A.; Kesaria, Manoj; Shivaprasad, S. M.

    2012-01-01

    Transport and optical properties of random networks of c-axis oriented wedge-shaped GaN nanowalls grown spontaneously on c-plane sapphire substrates through molecular beam epitaxy are investigated. Our study suggests a one dimensional confinement of carriers at the top edges of these connected nanowalls, which results in a blue shift of the band edge luminescence, a reduction of the exciton-phonon coupling, and an enhancement of the exciton binding energy. Not only that, the yellow luminescence in these samples is found to be completely suppressed even at room temperature. All these changes are highly desirable for the enhancement of the luminescence efficiency of the material. More interestingly, the electron mobility through the network is found to be significantly higher than that is typically observed for GaN epitaxial films. This dramatic improvement is attributed to the transport of electrons through the edge states formed at the top edges of the nanowalls.

  8. Performance of inverted polymer solar cells with randomly oriented ZnO nanorods coupled with atomic layer deposited ZnO

    International Nuclear Information System (INIS)

    Zafar, Muhammad; Yun, Ju-Young; Kim, Do-Heyoung

    2017-01-01

    Highlights: • Hydrothermally grown, randomly oriented, and low areal density ZnO nanorods have been successfully adopted as the electron transport layer in inverted organic solar cells. • The addition of atomic layer deposited ZnO on the ZnO nanorods effectively enhance the photovoltaic performances of inverted organic solar cells. • The inverted organic solar cells with 5 nm thick-ALD ZnO showed the highest power conversion efficiency of 3.08%, which is an enhancement of approximately 80% compared to the cells without the ALD ZnO layer (PCE = 1.67%). - Abstract: Nanostructuring of the electron transport layer (ETL) in organic photovoltaic cells (OPV) is of great interest because it increases the surface area of the cell and electron transport. In this work, hydrothermally grown, randomly oriented, and low areal density ZnO nanorods (NRs) have been adopted as the ETL, and the effect of adding atomic layer deposited (ALD) ZnO on the ZnO NRs on the inverted organic solar cell performance has been investigated. The fabricated inverted organic solar cell with 5-nm-thick ALD-ZnO grown on the ZnO NRs showed the highest power conversion efficiency (PCE) of 3.08%, which is an enhancement of 85% from that of the cell without ALD-ZnO (PCE = 1.67%). The ultrathin ALD-ZnO was found to act as a curing layer of the surface defects on the hydrothermally grown ZnO NRs, resulting in an improvement in photovoltaic performance.

  9. Performance of inverted polymer solar cells with randomly oriented ZnO nanorods coupled with atomic layer deposited ZnO

    Energy Technology Data Exchange (ETDEWEB)

    Zafar, Muhammad [School of Chemical Engineering, Chonnam National University, 300 Youngbong-dong, Gwangju 500-757 (Korea, Republic of); Yun, Ju-Young [Center for Vacuum, Korea Research Institute of Standards and Science, 267 Gajeong-ro, Daejeon 305-600 (Korea, Republic of); Kim, Do-Heyoung, E-mail: kdhh@chonnam.ac.kr [School of Chemical Engineering, Chonnam National University, 300 Youngbong-dong, Gwangju 500-757 (Korea, Republic of)

    2017-03-15

    Highlights: • Hydrothermally grown, randomly oriented, and low areal density ZnO nanorods have been successfully adopted as the electron transport layer in inverted organic solar cells. • The addition of atomic layer deposited ZnO on the ZnO nanorods effectively enhance the photovoltaic performances of inverted organic solar cells. • The inverted organic solar cells with 5 nm thick-ALD ZnO showed the highest power conversion efficiency of 3.08%, which is an enhancement of approximately 80% compared to the cells without the ALD ZnO layer (PCE = 1.67%). - Abstract: Nanostructuring of the electron transport layer (ETL) in organic photovoltaic cells (OPV) is of great interest because it increases the surface area of the cell and electron transport. In this work, hydrothermally grown, randomly oriented, and low areal density ZnO nanorods (NRs) have been adopted as the ETL, and the effect of adding atomic layer deposited (ALD) ZnO on the ZnO NRs on the inverted organic solar cell performance has been investigated. The fabricated inverted organic solar cell with 5-nm-thick ALD-ZnO grown on the ZnO NRs showed the highest power conversion efficiency (PCE) of 3.08%, which is an enhancement of 85% from that of the cell without ALD-ZnO (PCE = 1.67%). The ultrathin ALD-ZnO was found to act as a curing layer of the surface defects on the hydrothermally grown ZnO NRs, resulting in an improvement in photovoltaic performance.

  10. A Randomized Controlled Trial of Group Coping-Oriented Therapy vs Supportive Therapy in Schizophrenia: Results of a 2-Year Follow-up.

    Science.gov (United States)

    Schaub, Annette; Mueser, Kim T; von Werder, Thomas; Engel, Rolf; Möller, Hans-Jürgen; Falkai, Peter

    2016-07-01

    Over the past 30 years, illness management programs and cognitive-behavioral therapy for psychosis have gained prominence in the treatment of schizophrenia. However, little is known about the long-term benefits of these types of programs when delivered during inpatient treatment following a symptom exacerbation. To evaluate this question, we conducted a randomized controlled trial comparing the long-term effects of a group-based coping-oriented program (COP) that combined the elements of illness management with cognitive behavioral-therapy for psychosis, with an equally intensive supportive therapy (SUP) program. 196 inpatients with DSM-IV schizophrenia were randomized to COP or SUP, each lasting 12 sessions provided over 6-8 weeks. Outcome measures were collected in the hospital at baseline and post-assessment, and following discharge into the community 1 and 2 years later. We compared the groups on rehospitalizations, symptoms, psychosocial functioning, and knowledge about psychosis. Intent-to-treat analyses indicated that patients in COP learned significantly more information about psychosis, and had greater reductions in overall symptoms and depression/anxiety over the treatment and follow-up period than patients in SUP. Patients in both groups improved significantly in other symptoms and psychosocial functioning. There were no differences between the groups in hospitalization rates, which were low. People with schizophrenia can benefit from short-term COPs delivered during the inpatient phase, with improvements sustaining for 2 years following discharge from the hospital. More research is needed to evaluate the long-term impact of coping-oriented and similar programs provided during inpatient treatment. © The Author 2016. Published by Oxford University Press on behalf of the Maryland Psychiatric Research Center. All rights reserved. For permissions, please email: journals.permissions@oup.com.

  11. 1.9 μm superficially porous packing material with radially oriented pores and tailored pore size for ultra-fast separation of small molecules and biomolecules.

    Science.gov (United States)

    Min, Yi; Jiang, Bo; Wu, Ci; Xia, Simin; Zhang, Xiaodan; Liang, Zhen; Zhang, Lihua; Zhang, Yukui

    2014-08-22

    In this work, 1.9 μm reversed-phase packing materials with superficially porous structure were prepared to achieve the rapid and high efficient separation of peptides and proteins. The silica particles were synthesized via three steps, nonporous silica particle preparation by a modified seeded growth method, mesoporous shell formation by a one pot templated dissolution and redeposition strategy, and pore size expansion via acid-refluxing. By such a method, 1.9 μm superficially porous materials with 0.18 μm shell thickness and tailored pore diameter (10 nm, 15 nm) were obtained. After pore enlargement, the formerly dense arrays of mesoporous structure changed, the radially oriented pores dominated the superficially porous structure. The chromatographic performance of such particles was investigated after C18 derivatization. For packing materials with 1.9 μm diameter and 10 nm pore size, the column efficiency could reach 211,300 plates per m for naphthalene. To achieve the high resolution separation of peptides and proteins, particles with pore diameter of 15 nm were tailored, by which the baseline separation of 5 peptides and 5 intact proteins could be respectively achieved within 1 min, demonstrating the superiority in the high efficiency and high throughput analysis of biomolecules. Furthermore, BSA digests were well separated with peak capacity of 120 in 30 min on a 15 cm-long column. Finally, we compared our columns with a 1.7 μm Kinetex C18 column under the same conditions, our particles with 10nm pore size demonstrated similar performance for separation of the large intact proteins. Moreover, the particles with 15 nm pore size showed more symmetrical peaks for the separation of large proteins (BSA, OVA and IgG) and provided rapid separation of protein extracts from Escherichia coli in 5 min. All these results indicated that the synthesized 1.9 μm superficially porous silica packing materials would be promising in the ultra-fast and high

  12. The PULSAR Specialist Care protocol: a stepped-wedge cluster randomized control trial of a training intervention for community mental health teams in recovery-oriented practice.

    Science.gov (United States)

    Shawyer, Frances; Enticott, Joanne C; Brophy, Lisa; Bruxner, Annie; Fossey, Ellie; Inder, Brett; Julian, John; Kakuma, Ritsuko; Weller, Penelope; Wilson-Evered, Elisabeth; Edan, Vrinda; Slade, Mike; Meadows, Graham N

    2017-05-08

    Recovery features strongly in Australian mental health policy; however, evidence is limited for the efficacy of recovery-oriented practice at the service level. This paper describes the Principles Unite Local Services Assisting Recovery (PULSAR) Specialist Care trial protocol for a recovery-oriented practice training intervention delivered to specialist mental health services staff. The primary aim is to evaluate whether adult consumers accessing services where staff have received the intervention report superior recovery outcomes compared to adult consumers accessing services where staff have not yet received the intervention. A qualitative sub-study aims to examine staff and consumer views on implementing recovery-oriented practice. A process evaluation sub-study aims to articulate important explanatory variables affecting the interventions rollout and outcomes. The mixed methods design incorporates a two-step stepped-wedge cluster randomized controlled trial (cRCT) examining cross-sectional data from three phases, and nested qualitative and process evaluation sub-studies. Participating specialist mental health care services in Melbourne, Victoria are divided into 14 clusters with half randomly allocated to receive the staff training in year one and half in year two. Research participants are consumers aged 18-75 years who attended the cluster within a previous three-month period either at baseline, 12 (step 1) or 24 months (step 2). In the two nested sub-studies, participation extends to cluster staff. The primary outcome is the Questionnaire about the Process of Recovery collected from 756 consumers (252 each at baseline, step 1, step 2). Secondary and other outcomes measuring well-being, service satisfaction and health economic impact are collected from a subset of 252 consumers (63 at baseline; 126 at step 1; 63 at step 2) via interviews. Interview-based longitudinal data are also collected 12 months apart from 88 consumers with a psychotic disorder

  13. MOVING: Motivation-Oriented interVention study for the elderly IN Greifswald: study protocol for a randomized controlled trial.

    Science.gov (United States)

    Kleinke, Fabian; Schwaneberg, Thea; Weymar, Franziska; Penndorf, Peter; Ulbricht, Sabina; Lehnert, Kristin; Dörr, Marcus; Hoffmann, Wolfgang; van den Berg, Neeltje

    2018-01-22

    Cardiovascular diseases (CVD) are the leading cause of mortality. In 2014, they were responsible for 38.9% of all causes of death in Germany. One major risk factor for CVD is a lack of physical activity (PA). A health-promoting lifestyle including regular PA and minimizing sitting time (ST) in daily life is a central preventive measure. Previous studies have shown that PA decreases in older age; 2.4-29% of the people aged over 60 years achieve the World Health Organization recommendations. This age group spends on average 9.4 h per day in sedentary activities. To increase PA and decrease ST, a low-threshold intervention, consisting of individualized feedback letters based on objectively measured data of PA and ST, was developed. The research question is: Do individual feedback letters, based on accelerometer data, have a positive effect on PA and ST? MOVING is a two-arm, randomized controlled trial. Inclusion criteria are age ≥ 65 years and the ability to be physically active. Exclusion criteria are the permanent use of a wheelchair and simultaneous participation in another study on PA. At baseline participants who give informed consent will receive general information and recommendations about the positive effects of regular PA and less ST. Participants of both groups will receive an accelerometer device, which records PA and ST over a period of seven consecutive days following by a randomization. Participants in the intervention group will receive automatically generated, individualized feedback letters by mail based on their PA and ST at baseline and at 3-month follow-up. Further follow-up examinations will be carried out at 6 and 12 months. The primary outcome is the increase of PA and the reduction of ST after 6 months in the intervention group compared to the control group. The goal of the study is to examine the effects of a simple feedback intervention on PA and ST in elderly people. We aim to achieve an effect of 20% increase in moderate

  14. Patient Acceptance of Sexual Orientation and Gender Identity Questions on Intake Forms in Outpatient Clinics: A Pragmatic Randomized Multisite Trial.

    Science.gov (United States)

    Rullo, Jordan E; Foxen, Jilian L; Griffin, Joan M; Geske, Jennifer R; Gonzalez, Cesar A; Faubion, Stephanie S; van Ryn, Michelle

    2018-03-09

    To (1) test whether patient attitudes toward intake forms at three Midwestern outpatient clinics are significantly more negative among those who are asked to complete SOGI questions versus those who are not; and (2) gain an in-depth understanding of patient concerns about SOGI questions. Data were collected between 6/29/2015 and 2/29/2016 from new patients (N = 491) who presented at three outpatient clinics in a large academic medical center. This study was originally a quality improvement project, and later, institutional review board approval was obtained for secondary data analysis. Two-stage mixed-methods study. (1) Experimental: New patients at three sites were randomly assigned to complete either routine intake forms (control) or routine intake forms with SOGI questions (experimental); and (2) qualitative: interviews with patients who responded negatively to SOGI questions. There were no significant differences in patient attitudes between experimental and control groups (p > .05). Of those who received SOGI questions, only 3 percent reported being distressed, upset, or offended by the SOGI questions. Collection of SOGI data as a part of the routine clinical patient intake process is not distressing to 97 percent of patients who are heterosexual, cisgender, and older than 50 years. © Health Research and Educational Trust.

  15. Feeling Thanks and Saying Thanks: A Randomized Controlled Trial Examining If and How Socially Oriented Gratitude Journals Work.

    Science.gov (United States)

    O'Connell, Brenda H; O'Shea, Deirdre; Gallagher, Stephen

    2017-10-01

    This study examined the effect of a reflective interpersonal gratitude journal, a reflective-behavioral interpersonal gratitude journal and an active control journal, on primary qualities of well-being and depression. Participants (n = 192; 67.2% female) completed this 3-month longitudinal randomized controlled design. Participants in the reflective-behavioral condition experienced the greatest improvements in affect balance and reductions in depression at immediate posttest. Both gratitude interventions improved affect balance at 1 month, compared to the control. Changes in affect balance for those in the reflective-behavioral condition were mediated by the rate at which people expressed gratitude in their existing relationships. This effect was moderated by participant's baseline depressive status. Expressing felt gratitude to others appears to be a crucial step in deriving benefits, and these benefits may not be limited to the emotionally healthy. Given the applied popularity of gratitude interventions, understanding not only if but also how they work is essential. © 2017 Wiley Periodicals, Inc.

  16. WDL-RF: Predicting Bioactivities of Ligand Molecules Acting with G Protein-coupled Receptors by Combining Weighted Deep Learning and Random Forest.

    Science.gov (United States)

    Wu, Jiansheng; Zhang, Qiuming; Wu, Weijian; Pang, Tao; Hu, Haifeng; Chan, Wallace K B; Ke, Xiaoyan; Zhang, Yang; Wren, Jonathan

    2018-02-08

    Precise assessment of ligand bioactivities (including IC50, EC50, Ki, Kd, etc.) is essential for virtual screening and lead compound identification. However, not all ligands have experimentally-determined activities. In particular, many G protein-coupled receptors (GPCRs), which are the largest integral membrane protein family and represent targets of nearly 40% drugs on the market, lack published experimental data about ligand interactions. Computational methods with the ability to accurately predict the bioactivity of ligands can help efficiently address this problem. We proposed a new method, WDL-RF, using weighted deep learning and random forest, to model the bioactivity of GPCR-associated ligand molecules. The pipeline of our algorithm consists of two consecutive stages: 1) molecular fingerprint generation through a new weighted deep learning method, and 2) bioactivity calculations with a random forest model; where one uniqueness of the approach is that the model allows end-to-end learning of prediction pipelines with input ligands being of arbitrary size. The method was tested on a set of twenty-six non-redundant GPCRs that have a high number of active ligands, each with 200∼4000 ligand associations. The results from our benchmark show that WDL-RF can generate bioactivity predictions with an average root-mean square error 1.33 and correlation coefficient (r2) 0.80 compared to the experimental measurements, which are significantly more accurate than the control predictors with different molecular fingerprints and descriptors. In particular, data-driven molecular fingerprint features, as extracted from the weighted deep learning models, can help solve deficiencies stemming from the use of traditional hand-crafted features and significantly increase the efficiency of short molecular fingerprints in virtual screening. The WDL-RF web server, as well as source codes and datasets of WDL-RF, is freely available at https://zhanglab.ccmb.med.umich.edu/WDL-RF/ for

  17. Mobile Augmented Reality as a Feature for Self-Oriented, Blended Learning in Medicine: Randomized Controlled Trial

    Science.gov (United States)

    2017-01-01

    Background Advantages of mobile Augmented Reality (mAR) application-based learning versus textbook-based learning were already shown in a previous study. However, it was unclear whether the augmented reality (AR) component was responsible for the success of the self-developed app or whether this was attributable to the novelty of using mobile technology for learning. Objective The study’s aim was to test the hypothesis whether there is no difference in learning success between learners who employed the mobile AR component and those who learned without it to determine possible effects of mAR. Also, we were interested in potential emotional effects of using this technology. Methods Forty-four medical students (male: 25, female: 19, mean age: 22.25 years, standard deviation [SD]: 3.33 years) participated in this study. Baseline emotional status was evaluated using the Profile of Mood States (POMS) questionnaire. Dermatological knowledge was ascertained using a single choice (SC) test (10 questions). The students were randomly assigned to learn 45 min with either a mobile learning method with mAR (group A) or without AR (group B). Afterwards, both groups were again asked to complete the previous questionnaires. AttrakDiff 2 questionnaires were used to evaluate the perceived usability as well as pragmatic and hedonic qualities. For capturing longer term effects, after 14 days, all participants were again asked to complete the SC questionnaire. All evaluations were anonymous, and descriptive statistics were calculated. For hypothesis testing, an unpaired signed-rank test was applied. Results For the SC tests, there were only minor differences, with both groups gaining knowledge (average improvement group A: 3.59 [SD 1.48]; group B: 3.86 [SD 1.51]). Differences between both groups were statistically insignificant (exact Mann Whitney U, U=173.5; P=.10; r=.247). However, in the follow-up SC test after 14 days, group A had retained more knowledge (average decrease of the

  18. Mobile Augmented Reality as a Feature for Self-Oriented, Blended Learning in Medicine: Randomized Controlled Trial.

    Science.gov (United States)

    Noll, Christoph; von Jan, Ute; Raap, Ulrike; Albrecht, Urs-Vito

    2017-09-14

    Advantages of mobile Augmented Reality (mAR) application-based learning versus textbook-based learning were already shown in a previous study. However, it was unclear whether the augmented reality (AR) component was responsible for the success of the self-developed app or whether this was attributable to the novelty of using mobile technology for learning. The study's aim was to test the hypothesis whether there is no difference in learning success between learners who employed the mobile AR component and those who learned without it to determine possible effects of mAR. Also, we were interested in potential emotional effects of using this technology. Forty-four medical students (male: 25, female: 19, mean age: 22.25 years, standard deviation [SD]: 3.33 years) participated in this study. Baseline emotional status was evaluated using the Profile of Mood States (POMS) questionnaire. Dermatological knowledge was ascertained using a single choice (SC) test (10 questions). The students were randomly assigned to learn 45 min with either a mobile learning method with mAR (group A) or without AR (group B). Afterwards, both groups were again asked to complete the previous questionnaires. AttrakDiff 2 questionnaires were used to evaluate the perceived usability as well as pragmatic and hedonic qualities. For capturing longer term effects, after 14 days, all participants were again asked to complete the SC questionnaire. All evaluations were anonymous, and descriptive statistics were calculated. For hypothesis testing, an unpaired signed-rank test was applied. For the SC tests, there were only minor differences, with both groups gaining knowledge (average improvement group A: 3.59 [SD 1.48]; group B: 3.86 [SD 1.51]). Differences between both groups were statistically insignificant (exact Mann Whitney U, U=173.5; P=.10; r=.247). However, in the follow-up SC test after 14 days, group A had retained more knowledge (average decrease of the number of correct answers group A: 0

  19. Molecule nanoweaver

    Science.gov (United States)

    Gerald, II; Rex, E [Brookfield, IL; Klingler, Robert J [Glenview, IL; Rathke, Jerome W [Homer Glen, IL; Diaz, Rocio [Chicago, IL; Vukovic, Lela [Westchester, IL

    2009-03-10

    A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.

  20. Impairment-oriented training or Bobath therapy for severe arm paresis after stroke: a single-blind, multicentre randomized controlled trial.

    Science.gov (United States)

    Platz, T; Eickhof, C; van Kaick, S; Engel, U; Pinkowski, C; Kalok, S; Pause, M

    2005-10-01

    To study the effects of augmented exercise therapy time for arm rehabilitation as either Bobath therapy or the impairment-oriented training (Arm BASIS training) in stroke patients with arm severe paresis. Single blind, multicentre randomized control trial. Three inpatient neurorehabilitation centres. Sixty-two anterior circulation ischaemic stroke patients. Random assignment to three group: (A) no augmented exercise therapy time, (B) augmented exercise therapy time as Bobath therapy and (C) augmented exercise therapy time as Arm BASIS training. Fugl-Meyer arm motor score. Secondary measure: Action Research Arm Test (ARA). Ancillary measures: Fugl-Meyer arm sensation and joint motion/pain scores and the Ashworth Scale (elbow flexors). An overall effect of augmented exercise therapy time on Fugl-Meyer scores after four weeks was not corroborated (mean and 95% confidence interval (CI) of change scores: no augmented exercise therapy time (n=20) 8.8, 5.2-12.3; augmented exercise therapy time (n=40) 9.9, 6.8-13.9; p = 0.2657). The group who received the augmented exercise therapy time as Arm BASIS training (n=20) had, however, higher gains than the group receiving the augmented exercise therapy time as Bobath therapy (n=20) (mean and 95% CI of change scores: Bobath 7.2, 2.6-11.8; BASIS 12.6, 8.4-16.8; p = 0.0432). Passive joint motion/pain deteriorated less in the group who received BASIS training (mean and 95% CI of change scores: Bobath -3.2, -5.2 to -1.1; BASIS 0.1, -1.8-2.0; p = 0.0090). ARA, Fugl-Meyer arm sensation, and Ashworth Scale scores were not differentially affected. The augmented exercise therapy time as Arm BASIS training enhanced selective motor control. Type of training was more relevant for recovery of motor control than therapeutic time spent.

  1. Cognitively oriented behavioral rehabilitation in combination with Qigong for patients on long-term sick leave because of burnout: REST--a randomized clinical trial.

    Science.gov (United States)

    Stenlund, Therese; Ahlgren, Christina; Lindahl, Bernt; Burell, Gunilla; Steinholtz, Katarina; Edlund, Curt; Nilsson, Leif; Knutsson, Anders; Birgander, Lisbeth Slunga

    2009-01-01

    Despite an increase in the occurrence of burnout, there is no agreement on what kind of rehabilitation these patients should be offered. Primary aim of this study was to evaluate effects on psychological variables and sick leave rates by two different group rehabilitation programs for patients on long-term sick leave because of burnout. Rehabilitation program A (Cognitively oriented Behavioral Rehabilitation (CBR) and Qigong) was compared with rehabilitation program B (Qigong only). In a randomized clinical trial, 96 women and 40 men with a mean age of 41.6 +/- 7.4 years were allocated to one of the two rehabilitation programs. A per-protocol analysis showed no significant difference in treatment efficacy between the groups. Both groups improved significantly over time with reduced levels of burnout, self-rated stress behavior, fatigue, depression, anxiety, obsessive-compulsive symptoms, and sick leave rates. In an intention-to-treat analysis, patients in program A had fewer obsessive-compulsive symptoms and larger effect sizes in self-rated stress behavior and obsessive-compulsive symptoms compared to patients in program B. This study showed no differences in effect between CBR and Qigong compared with Qigong only in a per-protocol analysis. Both rehabilitation programs showed positive effect for patients with burnout.

  2. Molecule Matters

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 4. Molecule Matters – van der Waals Molecules - History and Some Perspectives on Intermolecular Forces. E Arunan. Feature Article Volume 14 Issue 4 April 2009 pp 346-356 ...

  3. Arm rehabilitation in post stroke subjects: A randomized controlled trial on the efficacy of myoelectrically driven FES applied in a task-oriented approach.

    Science.gov (United States)

    Jonsdottir, Johanna; Thorsen, Rune; Aprile, Irene; Galeri, Silvia; Spannocchi, Giovanna; Beghi, Ettore; Bianchi, Elisa; Montesano, Angelo; Ferrarin, Maurizio

    2017-01-01

    Motor recovery of persons after stroke may be enhanced by a novel approach where residual muscle activity is facilitated by patient-controlled electrical muscle activation. Myoelectric activity from hemiparetic muscles is then used for continuous control of functional electrical stimulation (MeCFES) of same or synergic muscles to promote restoration of movements during task-oriented therapy (TOT). Use of MeCFES during TOT may help to obtain a larger functional and neurological recovery than otherwise possible. Multicenter randomized controlled trial. Eighty two acute and chronic stroke victims were recruited through the collaborating facilities and after signing an informed consent were randomized to receive either the experimental (MeCFES assisted TOT (M-TOT) or conventional rehabilitation care including TOT (C-TOT). Both groups received 45 minutes of rehabilitation over 25 sessions. Outcomes were Action Research Arm Test (ARAT), Upper Extremity Fugl-Meyer Assessment (FMA-UE) scores and Disability of the Arm Shoulder and Hand questionnaire. Sixty eight subjects completed the protocol (Mean age 66.2, range 36.5-88.7, onset months 12.7, range 0.8-19.1) of which 45 were seen at follow up 5 weeks later. There were significant improvements in both groups on ARAT (median improvement: MeCFES TOT group 3.0; C-TOT group 2.0) and FMA-UE (median improvement: M-TOT 4.5; C-TOT 3.5). Considering subacute subjects (time since stroke rehabilitation (57.9%) than in the C-TOT group (33.2%) (difference in proportion improved 24.7%; 95% CI -4.0; 48.6), though the study did not meet the planned sample size. This is the first large multicentre RCT to compare MeCFES assisted TOT with conventional care TOT for the upper extremity. No adverse events or negative outcomes were encountered, thus we conclude that MeCFES can be a safe adjunct to rehabilitation that could promote recovery of upper limb function in persons after stroke, particularly when applied in the subacute phase.

  4. Effect of a Family-Oriented Communication Skills Training Program on Depression, Anxiety, and Stress in Older Adults: A Randomized Clinical Trial.

    Science.gov (United States)

    Ghazavi, Zahra; Feshangchi, Simin; Alavi, Mousa; Keshvari, Mahrokh

    2016-03-01

    Older adults face several physical and psychological problems such as hearing loss, vision loss, and memory loss, which diminish the quality of their communication. Poor communication in turn affects their psychological wellbeing and induces substantial depression, anxiety, and stress. The family has an important role in the mental health of older adults. This study aimed to investigate the effect of a family-oriented communication skills training program on depression, anxiety, and stress in older adults. For this randomized controlled clinical trial, we enrolled 64 older adults from two healthcare centers affiliated to the Isfahan University of Medical Sciences. The subjects were randomly allocated to an experimental group (n = 32) and a control group (n = 32). In the experimental group, older adults along with their primary caregiver participated in six sessions of communication skill education. The control group participated in two training sessions on nutrition and exercise. All participants answered the DASS21 questionnaire three times-at the start of the study, at the end of the sixth week, and a month after the last educational session of the experimental group. Data were analyzed using chi-square, Fisher's exact and t tests and by repeated measures analysis of variance (ANOVA). In the experimental group, the mean depression score significantly reduced from 10.56 ± 3.34 before intervention to 7.46 ± 2.80 and 6.30 ± 2.75 after intervention and at follow-up, respectively; the mean anxiety score significantly reduced from 8.46 ± 1.88 before intervention to 5.83 ± 1.93 and 5.80 ± 2.12 after intervention and at follow-up, respectively; and the mean stress score significantly decreased from 11.40 ± 4.53 before intervention to 8.90 ± 3.81 and 8.43 ± 3.31 after intervention and at follow-up, respectively (P communication skills could reduce depression, anxiety, and stress in the elderly. Therefore, such programs should be adopted as a non

  5. Polarized Radiative Transfer of a Cirrus Cloud Consisting of Randomly Oriented Hexagonal Ice Crystals: The 3 x 3 Approximation for Non-Spherical Particles

    Science.gov (United States)

    Stamnes, S.; Ou, S. C.; Lin, Z.; Takano, Y.; Tsay, S. C.; Liou, K.N.; Stamnes, K.

    2016-01-01

    The reflection and transmission of polarized light for a cirrus cloud consisting of randomly oriented hexagonal columns were calculated by two very different vector radiative transfer models. The forward peak of the phase function for the ensemble-averaged ice crystals has a value of order 6 x 10(exp 3) so a truncation procedure was used to help produce numerically efficient yet accurate results. One of these models, the Vectorized Line-by-Line Equivalent model (VLBLE), is based on the doubling- adding principle, while the other is based on a vector discrete ordinates method (VDISORT). A comparison shows that the two models provide very close although not entirely identical results, which can be explained by differences in treatment of single scattering and the representation of the scattering phase matrix. The relative differences in the reflected I and Q Stokes parameters are within 0.5 for I and within 1.5 for Q for all viewing angles. In 1971 Hansen showed that for scattering by spherical particles the 3 x 3 approximation is sufficient to produce accurate results for the reflected radiance I and the degree of polarization (DOP), and he conjectured that these results would hold also for non-spherical particles. Simulations were conducted to test Hansen's conjecture for the cirrus cloud particles considered in this study. It was found that the 3 x 3 approximation also gives accurate results for the transmitted light, and for Q and U in addition to I and DOP. For these non-spherical ice particles the 3 x 3 approximation leads to an absolute error 2 x 10(exp -6) for the reflected and transmitted I, Q and U Stokes parameters. Hence, it appears to be an excellent approximation, which significantly reduces the computational complexity and burden required for multiple scattering calculations.

  6. Nuclear magnetic relaxation induced by exchange-mediated orientational randomization: longitudinal relaxation dispersion for a dipole-coupled spin-1/2 pair.

    Science.gov (United States)

    Chang, Zhiwei; Halle, Bertil

    2013-10-14

    In complex biological or colloidal samples, magnetic relaxation dispersion (MRD) experiments using the field-cycling technique can characterize molecular motions on time scales ranging from nanoseconds to microseconds, provided that a rigorous theory of nuclear spin relaxation is available. In gels, cross-linked proteins, and biological tissues, where an immobilized macromolecular component coexists with a mobile solvent phase, nuclear spins residing in solvent (or cosolvent) species relax predominantly via exchange-mediated orientational randomization (EMOR) of anisotropic nuclear (electric quadrupole or magnetic dipole) couplings. The physical or chemical exchange processes that dominate the MRD typically occur on a time scale of microseconds or longer, where the conventional perturbation theory of spin relaxation breaks down. There is thus a need for a more general relaxation theory. Such a theory, based on the stochastic Liouville equation (SLE) for the EMOR mechanism, is available for a single quadrupolar spin I = 1. Here, we present the corresponding theory for a dipole-coupled spin-1/2 pair. To our knowledge, this is the first treatment of dipolar MRD outside the motional-narrowing regime. Based on an analytical solution of the spatial part of the SLE, we show how the integral longitudinal relaxation rate can be computed efficiently. Both like and unlike spins, with selective or non-selective excitation, are treated. For the experimentally important dilute regime, where only a small fraction of the spin pairs are immobilized, we obtain simple analytical expressions for the auto-relaxation and cross-relaxation rates which generalize the well-known Solomon equations. These generalized results will be useful in biophysical studies, e.g., of intermittent protein dynamics. In addition, they represent a first step towards a rigorous theory of water (1)H relaxation in biological tissues, which is a prerequisite for unravelling the molecular basis of soft

  7. Picosecond orientational dynamics of water in living cells.

    Science.gov (United States)

    Tros, Martijn; Zheng, Linli; Hunger, Johannes; Bonn, Mischa; Bonn, Daniel; Smits, Gertien J; Woutersen, Sander

    2017-10-12

    Cells are extremely crowded, and a central question in biology is how this affects the intracellular water. Here, we use ultrafast vibrational spectroscopy and dielectric-relaxation spectroscopy to observe the random orientational motion of water molecules inside living cells of three prototypical organisms: Escherichia coli, Saccharomyces cerevisiae (yeast), and spores of Bacillus subtilis. In all three organisms, most of the intracellular water exhibits the same random orientational motion as neat water (characteristic time constants ~9 and ~2 ps for the first-order and second-order orientational correlation functions), whereas a smaller fraction exhibits slower orientational dynamics. The fraction of slow intracellular water varies between organisms, ranging from ~20% in E. coli to ~45% in B. subtilis spores. Comparison with the water dynamics observed in solutions mimicking the chemical composition of (parts of) the cytosol shows that the slow water is bound mostly to proteins, and to a lesser extent to other biomolecules and ions.The cytoplasm's crowdedness leads one to expect that cell water is different from bulk water. By measuring the rotational motion of water molecules in living cells, Tros et al. find that apart from a small fraction of water solvating biomolecules, cell water has the same dynamics as bulk water.

  8. Atkins' molecules

    CERN Document Server

    Atkins, Peters

    2003-01-01

    Originally published in 2003, this is the second edition of a title that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The second edition includes dozens of extra molecules, graphical presentation, and an even more accessible and enthralling account of the molecules themselves.

  9. Interstellar Molecules

    Science.gov (United States)

    Solomon, Philip M.

    1973-01-01

    Radioastronomy reveals that clouds between the stars, once believed to consist of simple atoms, contain molecules as complex as seven atoms and may be the most massive objects in our Galaxy. (Author/DF)

  10. Photoexcitation circular dichroism in chiral molecules

    Science.gov (United States)

    Beaulieu, S.; Comby, A.; Descamps, D.; Fabre, B.; Garcia, G. A.; Géneaux, R.; Harvey, A. G.; Légaré, F.; Mašín, Z.; Nahon, L.; Ordonez, A. F.; Petit, S.; Pons, B.; Mairesse, Y.; Smirnova, O.; Blanchet, V.

    2018-05-01

    Chiral effects appear in a wide variety of natural phenomena and are of fundamental importance in science, from particle physics to metamaterials. The standard technique of chiral discrimination—photoabsorption circular dichroism—relies on the magnetic properties of a chiral medium and yields an extremely weak chiral response. Here, we propose and demonstrate an orders of magnitude more sensitive type of circular dichroism in neutral molecules: photoexcitation circular dichroism. This technique does not rely on weak magnetic effects, but takes advantage of the coherent helical motion of bound electrons excited by ultrashort circularly polarized light. It results in an ultrafast chiral response and the efficient excitation of a macroscopic chiral density in an initially isotropic ensemble of randomly oriented chiral molecules. We probe this excitation using linearly polarized laser pulses, without the aid of further chiral interactions. Our time-resolved study of vibronic chiral dynamics opens a way to the efficient initiation, control and monitoring of chiral chemical change in neutral molecules at the level of electrons.

  11. Self-oriented nanoparticles for site-selective immunoglobulin G recognition via epitope imprinting approach.

    Science.gov (United States)

    Çorman, Mehmet Emin; Armutcu, Canan; Uzun, Lokman; Say, Rıdvan; Denizli, Adil

    2014-11-01

    Molecular imprinting is a polymerization technique that provides synthetic analogs for template molecules. Molecularly imprinted polymers (MIPs) have gained much attention due to their unique properties such as selectivity and specificity for target molecules. In this study, we focused on the development of polymeric materials with molecular recognition ability, so molecular imprinting was combined with miniemulsion polymerization to synthesize self-orienting nanoparticles through the use of an epitope imprinting approach. Thus, L-lysine imprinted nanoparticles (LMIP) were synthesized via miniemulsion polymerization technique. Immunoglobulin G (IgG) was then bound to the cavities that specifically formed for L-lysine molecules that are typically found at the C-terminus of the Fc region of antibody molecules. The resulting nanoparticles makes it possible to minimize the nonspecific interaction between monomer and template molecules. In addition, the orientation of the entire IgG molecule was controlled, and random imprinting of the IgG was prevented. The optimum conditions were determined for IgG recognition using the imprinted nanoparticles. The selectivity of the nanoparticles against IgG molecules was also evaluated using albumin and hemoglobin as competitor molecules. In order to show the self-orientation capability of imprinted nanoparticles, human serum albumin (HSA) adsorption onto both the plain nanoparticles and immobilized nanoparticles by anti-human serum albumin antibody (anti-HSA antibody) was also carried out. Due to anti-HSA antibody immobilization on the imprinted nanoparticles, the adsorption capability of nanoparticles against HSA molecules vigorously enhanced. It is proved that the oriented immobilization of antibodies was appropriately succeeded. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. The PULSAR primary care protocol: a stepped-wedge cluster randomized controlled trial to test a training intervention for general practitioners in recovery-oriented practice to optimize personal recovery in adult patients.

    Science.gov (United States)

    Enticott, Joanne C; Shawyer, Frances; Brophy, Lisa; Russell, Grant; Fossey, Ellie; Inder, Brett; Mazza, Danielle; Vasi, Shiva; Weller, Penelope June; Wilson-Evered, Elisabeth; Edan, Vrinda; Meadows, Graham

    2016-12-20

    General practitioners (GPs) in Australia play a central role in the delivery of mental health care. This article describes the PULSAR (Principles Unite Local Services Assisting Recovery) Primary Care protocol, a novel mixed methods evaluation of a training intervention for GPs in recovery-oriented practice. The aim of the intervention is to optimize personal recovery in patients consulting study GPs for mental health issues. The intervention mixed methods design involves a stepped-wedge cluster randomized controlled trial testing the outcomes of training in recovery-oriented practice, together with an embedded qualitative study to identify the contextual enablers and challenges to implementing recovery-oriented practice. The project is conducted in Victoria, Australia between 2013 and 2017. Eighteen general practices and community health centers are randomly allocated to one of two steps (nine months apart) to start an intervention comprising GP training in the delivery of recovery-oriented practice. Data collection consists of cross-sectional surveys collected from patients of participating GPs at baseline, and again at the end of Steps 1 and 2. The primary outcome is improvement in personal recovery using responses to the Questionnaire about the Process of Recovery. Secondary outcomes are improvements in patient-rated measures of personal recovery and wellbeing, and of the recovery-oriented practice they have received, using the INSPIRE questionnaire, the Warwick-Edinburgh Mental Well-being Scale, and the Kessler Psychological Distress Scale. Participant data will be analyzed in the group that the cluster was assigned to at each study time point. Another per-protocol dataset will contain all data time-stamped according to the date of intervention received at each cluster site. Qualitative interviews with GPs and patients at three and nine months post-training will investigate experiences and challenges related to implementing recovery-oriented practice in primary

  13. Adhesion molecules

    CERN Document Server

    Preedy, Victor R

    2016-01-01

    This book covers the structure and classification of adhesion molecules in relation to signaling pathways and gene expression. It discusses immunohistochemical localization, neutrophil migration, and junctional, functional, and inflammatory adhesion molecules in pathologies such as leukocyte decompression sickness and ischemia reperfusion injury. Highlighting the medical applications of current research, chapters cover diabetes, obesity, and metabolic syndrome; hypoxia; kidney disease; smoking, atrial fibrillation, and heart disease, the brain and dementia; and tumor proliferation. Finally, it looks at molecular imaging and bioinformatics, high-throughput technologies, and chemotherapy.

  14. Molecule Matters

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 12. Molecule Matters - Dinitrogen. A G Samuelson J Jabadurai. Volume 16 Issue 12 ... Author Affiliations. A G Samuelson1 J Jabadurai1. Department of Inroganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012, India.

  15. Molecule Matters

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 11; Issue 9. Molecule Matters - A Chromium Compound with a Quintuple Bond. K C Kumara Swamy. Feature Article Volume 11 Issue 9 September 2006 pp 72-75. Fulltext. Click here to view fulltext PDF. Permanent link:

  16. Evidence for vitreous type orientational ordering in solid hydrogen and deuterium

    International Nuclear Information System (INIS)

    Devoret, M.

    1982-09-01

    This shown a new region in the concentration-temperature phase diagram for solid mixtures of ortho and para-hydrogen. This region is characterized by a vitreous type orientational, ordering, with the quadrupoles of the ortho molecules frozen in a random fashion. This new vitreous state is called a quadrupolar glass, with the degrees of freedom of quadrupolar moments frozen in solid hydrogen [fr

  17. German Orientalism

    OpenAIRE

    Margaret Olin

    2011-01-01

    Review of: Suzanne L. Marchand, German Orientalism in the Age of Empire: Religion, Race and Scholarship, Cambridge and Washington, D.C.: Cambridge University Press, 2009. This analysis of Suzanne L. Marchand’s German Orientalism in the Age of Empire: Religion, Race and Scholarship reads her contribution in part against the background of Edward Said’s path breaking book Orientalism. Differences lie in her more expansive understanding of the term ‘Oriental’ to include the Far East and her conce...

  18. Orienteering injuries

    OpenAIRE

    Folan, Jean M.

    1982-01-01

    At the Irish National Orienteering Championships in 1981 a survey of the injuries occurring over the two days of competition was carried out. Of 285 individual competitors there was a percentage injury rate of 5.26%. The article discusses the injuries and aspects of safety in orienteering.

  19. Molecule Matters van der Waals Molecules

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 12. Molecule Matters van der Waals Molecules - Noble Gas Clusters are London Molecules! E Arunan. Feature Article Volume 14 Issue 12 December 2009 pp 1210-1222 ...

  20. Atomistic theory of excitonic fine structure in InAs/InP nanowire quantum dot molecules

    Science.gov (United States)

    Świderski, M.; Zieliński, M.

    2017-03-01

    Nanowire quantum dots have peculiar electronic and optical properties. In this work we use atomistic tight binding to study excitonic spectra of artificial molecules formed by a double nanowire quantum dot. We demonstrate a key role of atomistic symmetry and nanowire substrate orientation rather than cylindrical shape symmetry of a nanowire and a molecule. In particular for [001 ] nanowire orientation we observe a nonvanishing bright exciton splitting for a quasimolecule formed by two cylindrical quantum dots of different heights. This effect is due to interdot coupling that effectively reduces the overall symmetry, whereas single uncoupled [001 ] quantum dots have zero fine structure splitting. We found that the same double quantum dot system grown on [111 ] nanowire reveals no excitonic fine structure for all considered quantum dot distances and individual quantum dot heights. Further we demonstrate a pronounced, by several orders of magnitude, increase of the dark exciton optical activity in a quantum dot molecule as compared to a single quantum dot. For [111 ] systems we also show spontaneous localization of single particle states in one of nominally identical quantum dots forming a molecule, which is mediated by strain and origins from the lack of the vertical inversion symmetry in [111 ] nanostructures of overall C3 v symmetry. Finally, we study lowering of symmetry due to alloy randomness that triggers nonzero excitonic fine structure and the dark exciton optical activity in realistic nanowire quantum dot molecules of intermixed composition.

  1. Pattern recognition in bees : orientation discrimination

    NARCIS (Netherlands)

    Hateren, J.H. van; Srinivasan, M.V.; Wait, P.B.

    1990-01-01

    Honey bees (Apis mellifera, worker) were trained to discriminate between two random gratings oriented perpendicularly to each other. This task was quickly learned with vertical, horizontal, and oblique gratings. After being trained on perpendicularly-oriented random gratings, bees could discriminate

  2. Observation of pendular butterfly Rydberg molecules

    Science.gov (United States)

    Niederprüm, Thomas; Thomas, Oliver; Eichert, Tanita; Lippe, Carsten; Pérez-Ríos, Jesús; Greene, Chris H.; Ott, Herwig

    2016-01-01

    Engineering molecules with a tunable bond length and defined quantum states lies at the heart of quantum chemistry. The unconventional binding mechanism of Rydberg molecules makes them a promising candidate to implement such tunable molecules. A very peculiar type of Rydberg molecules are the so-called butterfly molecules, which are bound by a shape resonance in the electron–perturber scattering. Here we report the observation of these exotic molecules and employ their exceptional properties to engineer their bond length, vibrational state, angular momentum and orientation in a small electric field. Combining the variable bond length with their giant dipole moment of several hundred Debye, we observe counter-intuitive molecules which locate the average electron position beyond the internuclear distance. PMID:27703143

  3. Exfoliation of GaAs caused by MeV 1H and 4He ion implantation at left angle 100 right angle , left angle 110 right angle axial and random orientations

    International Nuclear Information System (INIS)

    Rauhala, E.; Raeisaenen, J.

    1994-01-01

    The exfoliation procedure of the ion range determination of gaseous implants in single crystal GaAs is investigated. The correlation of the observed crater depth with the ion range is studied for random, left angle 100 right angle and left angle 110 right angle axial orientation high dose implantations of 1.5-2.5 MeV 1 H and 4 He ions. Depending on the experimental conditions, the crater depths corresponded to range values between the modal range and the range maximum. The observed crater depths could be related to the actual He concentration depth distributions by determining the profiles of the 4 He implants by 2.7 MeV proton backscattering. The implantation parameters affecting the exfoliation process, and especially the increase rate of the sample temperature, are investigated. The range distribution parameters for the 1.5 MeV 4 He implants are presented. ((orig.))

  4. Soft and Hard Tissue Changes around Tissue-Oriented Tulip-Design Implant Abutments: A 1-Year Randomized Prospective Clinical Trial.

    Science.gov (United States)

    Gutmacher, Zvi; Levi, Guy; Blumenfeld, Israel; Machtei, Eli E

    2015-10-01

    The advantages of platform switching using narrower abutments remain controversial. Many researchers suggest that platform switching can yield enhanced clinical results, while others remain skeptical. We hypothesize that the effectiveness of platform switching might be associated with the degree of reduction in size of the abutment. To radiographically and clinically examine a new abutment design created to move the implant-abutment interface farther medially. This was a prospective, randomized controlled clinical trial that included 27 patients (41 MIS Lance Plus® implants; MIS Implant Technologies, Karmiel, Israel). The patients' age ranged from 39 to 75 years. At the second stage of the surgery, the implants were randomly assigned to either the new platform switch Tulip abutment (TA) design or to the standard platform abutment (SA). Implant probing depth (IPD) and bleeding on probing (BOP) were recorded at baseline and after 12 months. Standardized periapical radiographs were taken (at baseline and at 12 months) and the marginal bone height measured. All implants were successfully integrated. The mean IPD at 1 year post-op was 2.91 mm for the SA group and 2.69 mm for the TA group (p > .05). Similarly, the BOP at 1 year was almost identical in both groups. The mean values of bone resorption at baseline were 0.98 ± 0.37 mm and 0.69 ± 0.20 for the TA and SA groups, respectively (p > .05). Bone loss (baseline to 12 months) was significantly greater in the SA group compared with the TA group. Use of the new TA, with its significantly downsized diameter, resulted in reduced bone loss at 1 year. Further research will be required to assess the long-term effect of this abutment on peri-implant health. © 2014 Wiley Periodicals, Inc.

  5. Orienteering club

    CERN Multimedia

    Club d'orientation

    2015-01-01

    Course d'orientation La reprise des courses d’orientation était attendue dans la région puisque près de 150 coureurs ont participé à la première épreuve automnale organisée par le club d’orientation du CERN sur le site de La Faucille. Les circuits ont été remportés par Yann Locatelli du club d’Orientation Coeur de Savoie avec 56 secondes d’avance sur Damien Berguerre du club SOS Sallanches pour le parcours technique long, Marie Vuitton du club CO CERN (membre également de l’Equipe de France Jeune) pour le parcours technique moyen avec presque 4 minutes d’avance sur Jeremy Wichoud du club Lausanne-Jorat, Victor Dannecker pour le circuit technique court devant Alina Niggli, Elliot Dannecker pour le facile moyen et Alice Merat sur le facile court, tous membres du club O’Jura. Les résultats comp...

  6. Oriental cholangiohepatitis

    International Nuclear Information System (INIS)

    Scheible, F.W.; Davis, G.B.; California Univ., San Diego, La Jolla

    1981-01-01

    The recent influx of immigrants from Southeast Asia into the United States has increased the likelihood of encountering unusual diseases heretofore rarely seen in this country. Among these disorders is Oriental cholangiohepatitis, a potentially life-threatening process whose early diagnosis is facilitated by roentgenographic findings. Ultrasonography can also provide useful information, although potential pitfalls in diagnosis should be recognized. (orig.)

  7. Oriental cholangiohepatitis

    Energy Technology Data Exchange (ETDEWEB)

    Scheible, F.W.; Davis, G.B.

    1981-07-15

    The recent influx of immigrants from Southeast Asia into the United States has increased the likelihood of encountering unusual diseases heretofore rarely seen in this country. Among these disorders is Oriental cholangiohepatitis, a potentially life-threatening process whose early diagnosis is facilitated by roentgenographic findings. Ultrasonography can also provide useful information, although potential pitfalls in diagnosis should be recognized.

  8. Organic Photovoltaic Devices Based on Oriented n-Type Molecular Films Deposited on Oriented Polythiophene Films.

    Science.gov (United States)

    Mizokuro, Toshiko; Tanigaki, Nobutaka; Miyadera, Tetsuhiko; Shibata, Yousei; Koganezawa, Tomoyuki

    2018-04-01

    The molecular orientation of π-conjugated molecules has been reported to significantly affect the performance of organic photovoltaic devices (OPVs) based on molecular films. Hence, the control of molecular orientation is a key issue toward the improvement of OPV performance. In this research, oriented thin films of an n-type molecule, 3,4,9,10-Perylenetetracarboxylic Bisbenzimida-zole (PTCBI), were formed by deposition on in-plane oriented polythiophene (PT) films. Orientation of the PTCBI films was evaluated by polarized UV-vis spectroscopy and 2D-Grazing incidence X-ray diffraction. Results indicated that PTCBI molecules on PT film exhibit nearly edge-on and in-plane orientation (with molecular long axis along the substrate), whereas PTCBI molecules without PT film exhibit neither. OPVs composed of PTCBI molecular film with and without PT were fabricated and evaluated for correlation of orientation with performance. The OPVs composed of PTCBI film with PT showed higher power conversion efficiency (PCE) than that of film without PT. The experiment indicated that in-plane orientation of PTCBI molecules absorbs incident light more efficiently, leading to increase in PCE.

  9. Laser Controlled Molecular Orientation Dynamics

    International Nuclear Information System (INIS)

    Atabek, O.

    2004-01-01

    Molecular orientation is a challenging control issue covering a wide range of applications from reactive collisions, high order harmonic generation, surface processing and catalysis, to nanotechnologies. The laser control scenario rests on the following three steps: (i) depict some basic mechanisms producing dynamical orientation; (ii) use them both as computational and interpretative tools in optimal control schemes involving genetic algorithms; (iii) apply what is learnt from optimal control to improve the basic mechanisms. The existence of a target molecular rotational state combining the advantages of efficient and post-pulse long duration orientation is shown. A strategy is developed for reaching such a target in terms of a train of successive short laser pulses applied at predicted time intervals. Each individual pulse imparts a kick to the molecule which orients. Transposition of such strategies to generic systems is now under investigation

  10. Molecule Matters van der Waals Molecules

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 7. Molecule Matters van der Waals Molecules - Rg•••HF Complexes are Debye Molecules! E Arunan. Feature Article Volume 15 Issue 7 July 2010 pp 667-674. Fulltext. Click here to view fulltext PDF. Permanent link:

  11. Strong orientational coordinates and orientational order parameters for symmetric objects

    International Nuclear Information System (INIS)

    Haji-Akbari, Amir; Glotzer, Sharon C

    2015-01-01

    Recent advancements in the synthesis of anisotropic macromolecules and nanoparticles have spurred an immense interest in theoretical and computational studies of self-assembly. The cornerstone of such studies is the role of shape in self-assembly and in inducing complex order. The problem of identifying different types of order that can emerge in such systems can, however, be challenging. Here, we revisit the problem of quantifying orientational order in systems of building blocks with non-trivial rotational symmetries. We first propose a systematic way of constructing orientational coordinates for such symmetric building blocks. We call the arising tensorial coordinates strong orientational coordinates (SOCs) as they fully and exclusively specify the orientation of a symmetric object. We then use SOCs to describe and quantify local and global orientational order, and spatiotemporal orientational correlations in systems of symmetric building blocks. The SOCs and the orientational order parameters developed in this work are not only useful in performing and analyzing computer simulations of symmetric molecules or particles, but can also be utilized for the efficient storage of rotational information in long trajectories of evolving many-body systems. (paper)

  12. Orientation Club

    CERN Multimedia

    Club d'orientation

    2014-01-01

    COURSE ORIENTATION Résultats de samedi 10 mai    C’est sur une carte entièrement réactualisée dans les bois de Versoix, que plus de 100 coureurs sont venus participer à la course d’orientation, type longue distance, préparée par des membres du club du CERN. Le terrain plutôt plat nécessitait une orientation à grande vitesse, ce qui a donné les podiums suivants :  Technique long avec 17 postes : 1er Jurg Niggli, O’Jura en 52:48, 2e Beat Muller, COLJ Lausanne-Jorat en 58:02, 3e Christophe Vuitton, CO CERN en 58:19 Technique moyen avec 13 postes : 1er Jean-Bernard Zosso, CO CERN, en 46:05 ; 2e Yves Rousselot, Balise 25 Besançon, en 55:11 ; 3e Laurent Merat, O'Jura, en 55:13 Technique court avec 13 postes : 1er Julien Vuitton, CO CERN en 40:59, 2e Marc Baumgartner, CO CERN en 43:18, 3e Yaelle Mathieu en 51:42 Su...

  13. Orienteering Club

    CERN Multimedia

    Club d'orientation

    2013-01-01

    Courses d’orientation ce printemps Le Club d’orientation du CERN vous invite à venir découvrir la course d’orientation et vous propose, en partenariat avec d’autres clubs de la région, une dizaine de courses populaires. Celles-ci ont lieu les samedis après-midi, elles sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel, en promenade ou en course. Si vous êtes débutant vous pouvez profiter d’une petite initiation offerte par l’organisateur avant de vous lancer sur un parcours. Divers types de parcours sont à votre choix lors de chaque épreuve : facile court (2-3 km), facile moyen (3-5 km), technique court (3-4 km), technique moyen (4-5 km) et technique long (5-7 km). Les dates à retenir sont les suivantes : Samedi 23 mars: Pully (Vd) Samedi 13 avril: Pougny...

  14. Nanospectroscopy of thiacyanine dye molecules adsorbed on silver nanoparticle clusters

    Science.gov (United States)

    Ralević, Uroš; Isić, Goran; Anicijević, Dragana Vasić; Laban, Bojana; Bogdanović, Una; Lazović, Vladimir M.; Vodnik, Vesna; Gajić, Radoš

    2018-03-01

    The adsorption of thiacyanine dye molecules on citrate-stabilized silver nanoparticle clusters drop-cast onto freshly cleaved mica or highly oriented pyrolytic graphite surfaces is examined using colocalized surface-enhanced Raman spectroscopy and atomic force microscopy. The incidence of dye Raman signatures in photoluminescence hotspots identified around nanoparticle clusters is considered for both citrate- and borate-capped silver nanoparticles and found to be substantially lower in the former case, suggesting that the citrate anions impede the efficient dye adsorption. Rigorous numerical simulations of light scattering on random nanoparticle clusters are used for estimating the electromagnetic enhancement and elucidating the hotspot formation mechanism. The majority of the enhanced Raman signal, estimated to be more than 90%, is found to originate from the nanogaps between adjacent nanoparticles in the cluster, regardless of the cluster size and geometry.

  15. Energy storage and redistribution in molecules

    International Nuclear Information System (INIS)

    Hinze, J.

    1983-01-01

    This book presents information on the following topics: chemistry and spectroscopy of molecules at high levels of excitation; energy and phase randomization in large molecules as probed by laser spectroscopy; intramolecular processes in isolated polyatomic molecules; pulse-probe measurements in low-temperature, low-pressure SF 6 ; the photodissociation dynamics of H 2 S and CF 3 NO; photofragment spectroscopy of the NO 2 dissociation; preparation, laser spectroscopy and predissociation of alkali dimers in supersonic nozzle beams; excited states of small molecules - collisional quenching and photodissociation; quantum-state-resolved scattering of lithium hydride; and molecular negative ions

  16. Orienteering club

    CERN Multimedia

    Club d'orientation

    2013-01-01

    Courses d’orientation Le soleil enfin de retour a incité nombre de sportifs et promeneurs à nous rejoindre dans la belle forêt de Challex /Pougny pour la deuxième étape de notre coupe de printemps 2013. Certains sont revenus crottés et fourbus alors que d’autres avaient les joues bien roses après un grand bol d’air frais. Mais tous avaient passé un agréable moment dans la nature. Nous rappelons que nos activités sont ouvertes à tous, jeunes, moins jeunes, sportifs, familles, du CERN ou d’ailleurs, et que le seul inconvénient est que si vous goûtez à la course d’orientation, il vous sera difficile de ne pas y revenir ! Samedi 20 avril 2013, nous serons sur le Mont Mourex (entre Gex et Divonne) pour notre prochaine épreuve et vous y serez les bienvenus. Les inscriptions et les départ...

  17. Orienteering club

    CERN Multimedia

    Club d’Orientation du CERN

    2015-01-01

    Courses d’orientation Nouvelle saison nouveau programme Le Club d’orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose une dizaine de courses populaires comptant pour la coupe Genevoise de printemps: samedi 28 mars: Vernand Dessus samedi 18 avril: Pougny/Challex samedi 25 avril: Chancy/Valleiry samedi 2 mai: Mauvernay samedi 9 mai: Longchaumois samedi 16 mai: Genolier samedi 30 mai: Prevondavaux samedi 6 juin: Biere-Ballens samedi 13 juin: Haut-Jura samedi 20 juin: Bonmont - Finale Ces courses sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel, en promenade ou en course. Les inscriptions se font sur place le jour de l’épreuve. Si vous êtes débutant, vous pouvez profiter d’une initiation offerte par l’organisateur avant de vous lancer sur un parcours. Le club propose aussi...

  18. Orienteering club

    CERN Multimedia

    Orienteering Club

    2016-01-01

    Course d'orientation Calendrier des courses d’orientation Coupe genevoise d’automne 2016 Samedi 3 septembre : La Faucille (01) Samedi 10 septembre : Prémanon (39) Samedi 17 septembre : Saint-Cergue (VD) Samedi 24 septembre : Jorat / Corcelles (VD) Samedi 1 octobre: Bière - Ballens (VD) -relais Vendredi 14 octobre : Parc Mon Repos (GE) - nocturne Samedi 15 octobre : Terrasse de Genève (74) Samedi 29 octobre : Bonmont (VD) Samedi 5 novembre : Pomier (74) – one-man-relay - Finale   Courses ouvertes à toutes et à tous, sportifs, familles, débutants ou confirmés, du CERN ou d’ailleurs. Cinq circuits disponibles, ceci va du facile court (2 km) adapté aux débutants et aux enfants jusqu’au parcours technique long de 6 km pour les chevronnés en passant par les parcours facile moyen (4&am...

  19. COURSE ORIENTATION

    CERN Multimedia

    Club d'orientation du CERN

    2015-01-01

      Les coureurs d’orientation de la région se sont donné rendez-vous samedi dernier dans les bois de Pougny/Challex lors de l’épreuve organisée par le club d’orientation du CERN. La carte proposée pour les 5 circuits offrait aussi bien un coté très technique avec un relief pentu qu’un coté avec de grandes zones plates à forêt claire. Le parcours technique long comportant 20 postes a été remporté par Beat Muller du COLJ Lausanne en 56:26 devançant Denis Komarov, CO CERN en 57:30 et Yvan Balliot, ASO Annecy en 57:46. Pour les autres circuits les résultats sont les suivants: Technique moyen (13 postes): 1er Joël Mathieu en 52:32 à une seconde du 2e Vladimir Kuznetsov, COLJ Lausanne-Jorat, 3e Jean-Bernard Zosso, CO CERN, en 54:01 Technique court (12 postes): 1er Lennart Jirden, ...

  20. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2013-01-01

    Course d’orientation Face aux Championnats de France des Clubs à Poitiers, et à une météo hivernale (vent glaciale et pluie), il ne restait qu’une cinquantaine d’orienteurs pour participer à l’épreuve organisée le samedi 25 mai à Grange-Malval. Les participants ont tout de même bien apprécié les 5 circuits proposés par le Satus Genève. Les résultats sont disponibles sur notre site http://cern.ch/club-orientation. En plus des résultats, vous pourrez noter des informations sur la nouvelle école de CO encadrée par B. Barge, Prof. EPS à Ferney-Voltaire pour les jeunes à partir de 6 ans. La prochaine étape de la coupe genevoise se déroulera samedi 1er juin à Morez (39). Epreuve organisée par le club O’Jura&nb...

  1. Orienteering Club

    CERN Multimedia

    Le Club d’orientation du CERN

    2017-01-01

    COURSE ORIENTATION Finale de la coupe d’automne Le club d’orientation du CERN (COC Genève) a organisé sa dernière course populaire de la saison samedi 4 novembre au lieu-dit Les Terrasses de Genève (74). Cette 9e épreuve qui se courait sous la forme d’un One-Man-Relay, clôturait ainsi la coupe genevoise d’automne dont les lauréats sont : Circuit technique long : 1. Julien Vuitton (COC Genève), 2. Berni Wehrle (COC Genève), 3. Christophe Vuitton (COC Genève). Circuit technique moyen : 1. Vladimir Kuznetsov (Lausanne-Jorat), 2. J.-Bernard Zosso (COC Genève), 3. Laurent Merat (O’Jura). Circuit technique court : 1. Thibault Rouiller (COC Genève), 2. exæquo Lennart Jirden (COC Genève) et Katya Kuznetsova (Lausanne-Jorat). Circuit facile moyen : 1. Tituan Barge ...

  2. Orienteering Club

    CERN Multimedia

    Le Club d’orientation du CERN

    2017-01-01

    COURSE ORIENTATION Finale de la coupe d’automne Le club d’orientation du CERN (COC Genève) a organisé sa dernière course populaire de la saison samedi 4 novembre au lieu-dit Les Terrasses de Genève (74). Cette 9e épreuve qui se courait sous la forme d’un One-Man-Relay, clôturait ainsi la coupe genevoise d’automne dont les lauréats sont : Circuit technique long : 1. Julien Vuitton (COC Genève), 2. Berni Wehrle (COC Genève), 3. Christophe Vuitton (COC Genève). Circuit technique moyen : 1. Vladimir Kuznetsov (Lausanne-Jorat), 2. J.-Bernard Zosso (COC Genève), 3. Laurent Merat (O’Jura). Circuit technique court : 1. Thibault Rouiller (COC Genève), 2. exæquo Lennart Jirden (COC Genève) et Katya Kuznetsova (Lausanne-Jorat). Circuit facile moyen : 1. Tituan Barge...

  3. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2015-01-01

    Course orientation C’est au pied du Salève, proche du Golf de Bosset, que le club d’orientation du CERN (CO CERN) a organisé samedi 19 septembre une nouvelle épreuve comptant pour la Coupe Genevoise d’automne. La zone « des Terrasses de Genève » avait été cartographiée et mise en service l’année dernière. Les participants ont pu apprécier un terrain ludique avec beaucoup de microreliefs, de points d’eau et de gros rochers, le tout au milieu d’une forêt assez claire et agréable à courir. Sur le parcours technique long, le résultat a été très serré puisque Pierrick Merino du club d’Annecy a gagné avec seulement 9 secondes d’avance sur Gaëtan Vuitton (CO CERN) qui confiait avoir perdu beaucoup du te...

  4. Orienteering Club

    CERN Multimedia

    Le Club d’orientation du CERN

    2017-01-01

    Course orientation Les courses d’orientation comptant pour la coupe genevoise de printemps s’enchainent dans la région franco-suisse. Samedi dernier, une bonne centaine de coureurs se sont retrouvés au Mont Mourex où le club du CERN avait préparé la sixième épreuve. A l’issue de la course, les participants confirmaient l’exigence des circuits, à savoir la condition physique et le côté technique du traçage. Le parcours technique long comportant 20 postes a été remporté par Darrell High du Care Vevey en 1:22:38 devançant Beat Muller du COLJ Lausanne-Jorat en 1:25:25 et Alison High également du Care Vevey en 1:28:51. Le circuit technique moyen a été remporté par Christophe Vuitton du CO CERN et le circuit technique court par Claire-Lise Rouiller, CO CERN. Les trois pr...

  5. Orienteering Club

    CERN Multimedia

    Club d'orientation

    2010-01-01

    COURSE D’ORIENTATION La finale de la coupe de printemps Après avoir remporté le challenge club, samedi 29 juin lors du relais inter-club à Lausanne, le Club d’orientation du CERN organisait la dernière étape de la coupe genevoise de printemps samedi 5 juin à Saint-Cergue dans les bois de Monteret (Canton de Vaud). Plus de 100 participants se sont déplacés pour venir participer à la finale et découvrir une toute nouvelle carte dans une forêt vallonnée. Les résultats pour chaque circuit de cette étape sont : Technique long : 1. Jurg Niggli du club O’Jura, 2. Clément Poncet, 3. Oystein Midttun. Technique moyen : 1. Zoltan Trocsanyi CO CERN, 2. Christophe Ingold, 3. Christina Falga. Technique court : 1. Pierre-Andre Baum, CARE Vevey, 2. Emese Szunyog, 3. Solène Balay. Facile moyen : 1. Elisa P...

  6. Club Orientation

    CERN Multimedia

    Club d'orientation

    2014-01-01

      COURSE ORIENTATION   Pas moins de 100 concurrents sont venus s’affronter sur les parcours proposés par le club d’orientation du CERN ce samedi 26 avril lors de la 4e étape de la coupe genevoise de printemps. Les podiums ont été attribués à :  Technique long avec 19 postes : 1er Yvan Balliot, ASO Annecy en 1:01:39 ; 2e Dominique Fleurent, ASO Annecy, en 1:05:12 ; 3e Rémi Fournier, SOS Sallanches, en 1:05:40. Technique moyen avec 14 postes : 1er Jean-Bernard Zosso, CO CERN, en 46:42 ; 2e Céline Zosso, CO CERN, en 50:51 ; 3e Clément Poncet, O’Jura Prémanon, en 51:27. Technique court avec 13 postes : 1er Jaakko Murtomaki, YKV Seinaejoki, en 36:04 ; 2e Marc Baumgartner en 41:27 ; 3e Natalia Niggli, O’Jura Prémanon, en 52:43. Sur les parcours facile moyen et facile court, victoire respectivement de Stéphanie...

  7. Orienteering Club

    CERN Multimedia

    Le Club d’orientation du CERN

    2017-01-01

    Calendrier des courses de la Coupe Genevoise – printemps 2017 Club d'orientation - Julien,  jeune membre du club. Le Club d’orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose une série de courses populaires, qui se dérouleront des deux côtés de la frontière franco-suisse, à savoir : Samedi 1 avril : Pougny/Challex (01) Samedi 8 avril: Ballens (VD) Samedi 22 avril: Apples (VD) Samedi 29 avril: Mont Mussy (01) Samedi 6 mai: Prémanon (39) Samedi 13 mai: Mont Mourex (01) Samedi 20 mai: Prévondavaux (VD) Samedi 10 juin: Chancy/Valleiry (74) Samedi 17 juin: Trélex - Finale (VD) Ces courses sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel. Les inscriptions sur un des 5 parcours proposés se font sur place le jour de l...

  8. Physics of Complex Polymeric Molecules

    Science.gov (United States)

    Kelly, Joshua Walter

    The statistical physics of complex polymers with branches and circuits is the topic of this dissertation. An important motivation are large, single-stranded (ss) RNA molecules. Such molecules form complex ``secondary" and ``tertiary" structures that can be represented as branched polymers with circuits. Such structures are in part directly determined by the nucleotide sequence and in part subject to thermal fluctuations. The polymer physics literature on molecules in this class has mostly focused on randomly branched polymers without circuits while there has been minimal research on polymers with specific structures and on polymers that contain circuits. The dissertation is composed of three parts: Part I studies branched polymers with thermally fluctuating structure confined to a potential well as a simple model for the encapsidation of viral RNA. Excluded volume interactions were ignored. In Part II, I apply Flory theory to the study of the encapsidation of viral ss RNA molecules with specific branched structures, but without circuits, in the presence of excluded volume interaction. In Part III, I expand on Part II and consider complex polymers with specific structure including both branching and circuits. I introduce a method based on the mathematics of Laplacian matrices that allows me to calculate density profiles for such molecules, which was not possible within Flory theory.

  9. Orienting hypnosis.

    Science.gov (United States)

    Hope, Anna E; Sugarman, Laurence I

    2015-01-01

    This article presents a new frame for understanding hypnosis and its clinical applications. Despite great potential to transform health and care, hypnosis research and clinical integration is impaired in part by centuries of misrepresentation and ignorance about its demonstrated efficacy. The authors contend that advances in the field are primarily encumbered by the lack of distinct boundaries and definitions. Here, hypnosis, trance, and mind are all redefined and grounded in biological, neurological, and psychological phenomena. Solutions are proposed for boundary and language problems associated with hypnosis. The biological role of novelty stimulating an orienting response that, in turn, potentiates systemic plasticity forms the basis for trance. Hypnosis is merely the skill set that perpetuates and influences trance. This formulation meshes with many aspects of Milton Erickson's legacy and Ernest Rossi's recent theory of mind and health. Implications of this hypothesis for clinical skills, professional training, and research are discussed.

  10. Oriented Approach

    Directory of Open Access Journals (Sweden)

    Seyed Mohammad Moghimi

    2013-12-01

    Full Text Available Promoting productivity is one of the goals of usinginformation technology in organizations. The purpose of this research isexamining the impact of IT on organizational productivity andrecognizing its mechanisms based on process-oriented approach. For thisend, by reviewing the literature of the subject a number of impacts of ITon organizational processes were identified. Then, through interviewswith IT experts, seven main factors were selected and presented in aconceptual model. This model was tested through a questionnaire in 148industrial companies. Data analysis shows that impact of IT onproductivity can be included in the eight major categories: Increasing ofthe Automation, Tracking, Communication, Improvement, Flexibility,Analytic, Coordination and Monitoring in organizational processes.Finally, to improve the impact of information technology onorganizational productivity, some suggestions are presented.

  11. EDITORIAL: Optical orientation Optical orientation

    Science.gov (United States)

    SAME ADDRESS *, Yuri; Landwehr, Gottfried

    2008-11-01

    priority of the discovery in the literature, which was partly caused by the existence of the Iron Curtain. I had already enjoyed contact with Boris in the 1980s when the two volumes of Landau Level Spectroscopy were being prepared [2]. He was one of the pioneers of magneto-optics in semiconductors. In the 1950s the band structure of germanium and silicon was investigated by magneto-optical methods, mainly in the United States. No excitonic effects were observed and the band structure parameters were determined without taking account of excitons. However, working with cuprous oxide, which is a direct semiconductor with a relative large energy gap, Zakharchenya and his co-worker Seysan showed that in order to obtain correct band structure parameters, it is necessary to take excitons into account [3]. About 1970 Boris started work on optical orientation. Early work by Hanle in Germany in the 1920s on the depolarization of luminescence in mercury vapour by a transverse magnetic field was not appreciated for a long time. Only in the late 1940s did Kastler and co-workers in Paris begin a systematic study of optical pumping, which led to the award of a Nobel prize. The ideas of optical pumping were first applied by Georges Lampel to solid state physics in 1968. He demonstrated optical orientation of free carriers in silicon. The detection method was nuclear magnetic resonance; optically oriented free electrons dynamically polarized the 29Si nuclei of the host lattice. The first optical detection of spin orientation was demonstrated by with the III-V semiconductor GaSb by Parsons. Due to the various interaction mechanisms of spins with their environment, the effects occurring in semiconductors are naturally more complex than those in atoms. Optical detection is now the preferred method to detect spin alignment in semiconductors. The orientation of spins in crystals pumped with circularly polarized light is deduced from the degree of circular polarization of the recombination

  12. Differential and total cross sections for the ionization of water molecule by electron impact

    International Nuclear Information System (INIS)

    Houamer, S.; Dal Cappello, C.; Mansouri, A.

    2007-01-01

    A theoretical approach is presented to calculate multiply differential and total cross sections of the ionization of H 2 O molecule in the vapour phase. The wave function of the target is described by molecular orbitals consisting of a linear combination of slater type atomic orbitals centered on the heaviest atom which is the oxygen atom in this case. The calculations are carried out in the first Born approximation where the projectile is described by a plane wave while the ejected electron is described by a coulomb wave taking into account its interaction with the residual ion. The spherical average over the Euler solid angle due to the randomly oriented gaseous target molecule is carried out analytically using the rotation matrix properties. The differential and total cross sections are thus evaluated without any special difficulty and compared with experiments and distorted wave calculations. Fair agreements are observed

  13. Orienteering Club

    CERN Multimedia

    Club d'orientation

    2013-01-01

    Course d'orientation Le coup d’envoi de la coupe genevoise a été donné samedi 31 août dans les bois de Combe Froide à Prémanon. Plus de 150 coureurs avaient fait le déplacement. Les parcours facile court, facile moyen et technique court ont été remportés par des coureurs du club O’Jura - Ulysse Dannecker, Léo Lonchampt, Franck Lonchampt, le technique moyen par Pekka Marti du club Ol Biel Seeland et le technique long par Térence Risse du CA Rosé – également membre de l’équipe nationale suisse des moins de 20 ans. Pour le club du CERN, les meilleures résultats ont été obtenus pas Emese Szunyog sur technique court et Marie Vuitton sur technique moyen avec une 4e place. La prochaine course aura lieu samedi 14 septembre à La Faucille. Le club propose aussi...

  14. Orienteering club

    CERN Multimedia

    Club d'orientation

    2014-01-01

    Course d'orientation Finale de la coupe d’automne La dernière épreuve de la coupe d’automne organisée par le club s’est déroulée ce samedi 1er novembre avec une course type «one-man-relay» dans la forêt de Trelex (Vd). Les concurrents des circuits techniques devaient parcourir trois boucles et ceux des circuits «faciles» deux boucles, avec changements de carte. Le parcours technique long a été remporté par un membre du club, Berni Wehrle. A l’issue de cette course, le Président du club, L. Jirden annonçait le classement général de la coupe d’automne, basé sur les 6 meilleurs résultats de la saison : Circuit technique long : 1er Juerg Niggli (O’Jura), 2e Berni Wehrle, 3e Beat Mueller. Circuit technique moyen : 1er Laurent Merat (O&r...

  15. Orienteering club

    CERN Multimedia

    Club d'orientation

    2013-01-01

    Course d'orientation Finale de la coupe genevoise Rapide et méthodique, voilà les qualités dont il fallait faire preuve pour remporter la dernière étape de la coupe organisée par le club du CERN dans les bois de Monteret. Il s’agissait d’une course au score où chaque concurrent disposait d’un temps imparti pour poinçonner le maximum de balises. Le parcours technique a été remporté par Tomas Shellman et le parcours facile par Victor Dannecker. Cette dernière étape était aussi décisive pour la désignation des lauréats de la coupe genevoise de printemps. Les résultats officiels étaient donnés par le président du club, L. Jirden : Circuit Technique Long : Berni Wehrle, Bruno Barge, Edvins Reisons Circuit Technique Moyen : J.-Bernard Zosso, ...

  16. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2011-01-01

    Course d'orientation Avec la CO en nocturne organisée par le club du CERN vendredi 14 octobre au stade des Eveaux (Ge), et la CO à Savigny (Vd) proposée par le club de Lausanne-Jorat le lendemain, les étapes de la coupe genevoise d’automne s’enchainent rapidement. Il ne reste plus que 3 rendez-vous pour boucler la saison. Les premières places devraient certainement se jouer entre des membres du club du CERN, du O’Jura ou de Lausanne-Jorat. La prochaine course du club est programmée pour samedi 22 octobre à Pomier, près de Cruseilles. L’accueil se fera à partir de 12h30 et les départs s’échelonneront de 13h à 15h. * * * * * * * Nouvelle belle victoire samedi 8 octobre à Saint Cergue du jeune finlandais Ville Keskisaari (COLJ) en 50:56 devant Jürg Niggli (O’Jura) en 1:03:32, et Alexandre...

  17. Orienteering Club

    CERN Document Server

    Club d'orientation

    2013-01-01

    De jour comme de nuit Les amateurs de course d’orientation ont pu s’en donner à cœur joie ce week-end puisqu’ils avaient la possibilité de courir sur deux épreuves en moins de 24 heures. En effet, le club du CERN organisait une course de nuit aux Evaux et la 7e étape de la coupe genevoise se tenait samedi après-midi dans les bois du Grand Jorat à Savigny. Les vainqueurs pour chaque course sont : Technique long CO de nuit: Julien Charlemagne, SOS Sallanches CO samedi: Philipp Khlebnikov, ANCO   Technique moyen CO de nuit: Céline Zosso, CO CERN CO samedi: Pavel Khlebnikov, ANCO Technique court CO de nuit: Colas Ginztburger, SOS Sallanches CO samedi: Victor Kuznetsov, COLJ Lausannne Facile moyen CO de nuit: Gaëtan Rickenbacher, CO CERN CO samedi: Tamas Szoke   Facile court CO de nuit:Oriane Rickenbacher, CO CERN CO samedi: Katya Kuznetsov...

  18. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2015-01-01

    Course orientation Finale de la coupe genevoise La série des courses de printemps s’est achevée samedi dernier dans les bois de Bonmont (Vaud) avec une épreuve «one-man-relay» organisée par le club. Le vainqueur du parcours technique  long, Yann Locatelli (Club de Chambéry Savoie) a réalisé les deux boucles comportant 24 balises avec presque 6 minutes d’avance sur le second concurrent Domenico Lepori (Club CARE Vevey). Cette dernière étape était aussi décisive pour la désignation des lauréats de la coupe genevoise de printemps, en comptabilisant les 6 meilleurs résultats sur les 10 épreuves. Le podium officiel était donné par le président du club, L. Jirden, qui profitait de l’occasion pour remercier tous les participants et également tous les...

  19. Orienteering Club

    CERN Multimedia

    CLUB D'ORIENTATION

    2013-01-01

    Calendrier de la coupe d’automne Le Club d’orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose, pour cette nouvelle coupe d’automne genevoise, une série de 10 courses. Le club du O’Jura donnera le coup d’envoi le samedi 31 août. Les courses s’enchaîneront selon le calendrier suivant : Samedi 31 août : Prémanon (39) - longue distance Samedi 14 septembre : La Faucille (01) - longue distance Samedi 21 septembre : Saint Cergue (VD) - longue distance Samedi 28 septembre : Ballens (VD) - relais Samedi 5 octobre : La Pile (VD) - longue distance Vendredi 11 octobre : Les Evaux (GE) - nocturne Samedi 12 octobre : Grand Jorat, Savigny (VD) - longue distance Samedi 19 octobre : Terrasses de Genève (74) - longue distance Samedi 26 octobre : Prémanon (39) - longue distance Samedi 2 novembre : Bois Tollot (GE) - score - Finale Les &a...

  20. Orienteering club

    CERN Multimedia

    Club d'orientation

    2014-01-01

    Course d'orientation C’est sous un beau soleil samedi 4 octobre que s’est déroulée la 6e étape de la Coupe genevoise d’automne organisée par le club. Plus d’une centaine de concurrents provenant de 7 clubs de CO avaient fait le déplacement pour courir sur un des cinq parcours proposés dans les bois de Trélex-Génolier (VD). Le podium est le suivant : Technique long (5,9 km, 19 postes) : 1er Jurg Niggli, O’Jura (1:00:02); 2e Berni Wehrle, CO CERN (1:06:44); 3e Konrad Ehrbar, COLJ (1:07:08) Technique moyen (4,8 km, 18 postes) : 1er Christophe Vuitton, CO CERN (54:25); 2e J.B. Zosso, CO CERN (1:01:19); 3e Jeremy Wichoud, COLJ (1:06:21) Technique court (3,8 km, 14 postes) : 1er Julien Vuitton, CO CERN (36:19); 2e Vladimir Kuznetsov, COLJ (48:47); 3e Natalia Niggli, O’Jura (50:38) Facile moyen (3,2 km, 11 postes) : 1ère Alina Niggli, O&...

  1. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2012-01-01

    Relais inter-club/Challenge Carlo Milan Samedi dernier, lors de l’épreuve de course d’orientation organisée par le club du O’Jura, le moteur de la discipline était l’esprit d’équipe, puisqu’il était question d’un relais inter-club avec le Challenge Carlo Milan. Les clubs avaient aligné leurs coureurs soit sur le relais technique (trois participants) soit sur le relais facile (deux participants). Côté O’Jura, il fallait noter la participation de François Gonon, champion du monde 2011, côté club du CERN, Marie et Gaëtan Vuitton, jeunes espoirs du club, devaient préparer la piste pour lancer le dernier relayeur. Côté Lausanne-Jorat, il fallait compter sur le très jeune Viktor Kuznetsov. Les 31 équipes engagées n’ont pas m&ea...

  2. Orienteering Club

    CERN Multimedia

    Club d'Orientation

    2012-01-01

     Finale de la coupe de printemps   La dernière course d’orientation comptant pour la Coupe de printemps a eu lieu samedi dernier dans le village des Rousses et vers le Fort. Il s’agissait d’un sprint organisé par le club O’Jura. Les temps de course ont avoisiné les 20 minutes que ce soit pour le parcours technique moyen ou technique long. Tous les habitués étaient au rendez-vous pour venir consolider ou améliorer leur place au classement. A l’issue de cette course, le classement général de la Coupe de printemps prenant en compte les 6 meilleurs résultats des 9 courses était établi et les lauréats de chaque catégorie sont les suivants: Circuit technique long : 1er Berni Wehrle, 2e Bruno Barge, 3e Edvins Reisons. Circuit technique moyen : 1er Jean-Bernard Zosso, 2e Cédric Wehrl&...

  3. Orienteering club

    CERN Multimedia

    Club d'orientation

    2010-01-01

    COURSE D’ORIENTATION  De La Rippe à Sauvabellin, la coupe genevoise continue ! Le rendez-vous était donné samedi 8 mai aux amateurs de course d’orientation dans les bois de La Rippe (Canton de Vaud). Cette 6e épreuve était organisée par le Club Satus Grutli de Genève. Il est dommage que les participants n’aient pas été aussi nombreux que lors des dernières courses, les Championnats de France des clubs à Dijon ayant certainement retenus plus d’un compétiteur. La première place est revenue à : – Technique long : Berni Wehrle – Technique moyen : Jean-Bernard Zosso – Technique court : Berni Wehrle – Facile moyen : Peter Troscanyi – Facile court : Claire Droz. Il ne restera plus que deux épreuves ...

  4. Orienteering club

    CERN Multimedia

    Club d'orientation

    2013-01-01

    Courses d’orientation Samedi 20 avril, les organisateurs du Club de CO du CERN ont accueilli au Mont Mourex 70 participants qui n’ont pas hésité à venir malgré la forte bise. Berni Wehrle du CO CERN s’est octroyé la première place en 1:04:49 sur le parcours technique long devant Pyry Kettunen du Saynso Juankoski en 1:06:52, la 3e place revenant à Bruno Barge, CO CERN, à 7 secondes. Les autres parcours ont été remportés par : Technique moyen : 1er Jacques Moisset, Chamonix (47:44), 2e Yves Rousselot, Balise 25 Besançon (57:16), 3e Jean-Bernard Zosso, CO CERN (59:28). Technique court : 1er Victor Kuznetsov, COLJ (51:53), 2e Pierrick Collet, CO CERN (1:12:52), 3e Dominique Balay, CO CERN (1:16:04). Pour les parcours facile moyen et facile court, Ralf Nardini et Léa Nicolas, tous deux du CO CERN, terminaient respectivement premier. Voi...

  5. Effectiveness of a combination of cognitive behavioral therapy and task-oriented balance training in reducing the fear of falling in patients with chronic stroke: study protocol for a randomized controlled trial.

    Science.gov (United States)

    Liu, Tai-Wa; Ng, Gabriel Y F; Ng, Shamay S M

    2018-03-07

    The consequences of falls are devastating for patients with stroke. Balance problems and fear of falling are two major challenges, and recent systematic reviews have revealed that habitual physical exercise training alone cannot reduce the occurrence of falls in stroke survivors. However, recent trials with community-dwelling healthy older adults yielded the promising result that interventions with a cognitive behavioral therapy (CBT) component can simultaneously promote balance and reduce the fear of falling. Therefore, the aim of the proposed clinical trial is to evaluate the effectiveness of a combination of CBT and task-oriented balance training (TOBT) in promoting subjective balance confidence, and thereby reducing fear-avoidance behavior, improving balance ability, reducing fall risk, and promoting independent living, community reintegration, and health-related quality of life of patients with stroke. The study will constitute a placebo-controlled single-blind parallel-group randomized controlled trial in which patients are assessed immediately, at 3 months, and at 12 months. The selected participants will be randomly allocated into one of two parallel groups (the experimental group and the control group) with a 1:1 ratio. Both groups will receive 45 min of TOBT twice per week for 8 weeks. In addition, the experimental group will receive a 45-min CBT-based group intervention, and the control group will receive 45 min of general health education (GHE) twice per week for 8 weeks. The primary outcome measure is subjective balance confidence. The secondary outcome measures are fear-avoidance behavior, balance ability, fall risk, level of activities of daily living, community reintegration, and health-related quality of life. The proposed clinical trial will compare the effectiveness of CBT combined with TOBT and GHE combined with TOBT in promoting subjective balance confidence among chronic stroke patients. We hope our results will provide evidence of a safe

  6. Multiphoton dissociation of polyatomic molecules

    International Nuclear Information System (INIS)

    Schulz, P.A.

    1979-10-01

    The dynamics of infrared multiphoton excitation and dissociation of SF 6 was investigated under collision free conditions by a crossed laser-molecular beam method. In order to understand the excitation mechanism and to elucidate the requirements of laser intensity and energy fluence, a series of experiments were carried out to measure the dissociation yield dependences on energy fluence, vibrational temperature of SF 6 , the pulse duration of the CO 2 laser and the frequency in both one and two laser experiments. Translational energy distributions of the SF 5 dissociation product measured by time of flight and angular distributions and the dissociation lifetime of excited SF 6 as inferred from the observation of secondary dissociation of SF 5 into SF 4 and F during the laser pulse suggest that the dynamics of dissociation of excited molecules is dominated by complete energy randomization and rapid intramolecular energy transfer on a nanosecond timescale, and can be adequately described by RRKM theory. An improved phenomenological model including the initial intensity dependent excitation, a rate equation describing the absorption and stimulated emission of single photons, and the unimolecular dissociation of excited molecules is constructed based on available experimental results. The model shows that the energy fluence of the laser determines the excitation of molecules in the quasi-continuum and the excess energy with which molecules dissociate after the laser pulse. The role played by the laser intensity in multiphoton dissociation is more significant than just that of overcoming the intensity dependent absorption in the lowest levels. 63 references

  7. Sexual Orientation (For Parents)

    Science.gov (United States)

    ... Staying Safe Videos for Educators Search English Español Sexual Orientation KidsHealth / For Parents / Sexual Orientation What's in this ... orientation is part of that process. What Is Sexual Orientation? The term sexual orientation refers to the gender ( ...

  8. Structure formation in bis(terpyridine) derivative adlayers: molecule-substrate versus molecule-molecule interactions.

    Science.gov (United States)

    Hoster, Harry E; Roos, Matthias; Breitruck, Achim; Meier, Christoph; Tonigold, Katrin; Waldmann, Thomas; Ziener, Ulrich; Landfester, Katharina; Behm, R Jürgen

    2007-11-06

    The influence of the substrate and the deposition conditions-vapor deposition versus deposition from solution-on the structures formed upon self-assembly of deposited bis(terpyridine) derivative (2,4'-BTP) monolayers on different hexagonal substrates, including highly oriented pyrolytic graphite (HOPG), Au(111), and (111)-oriented Ag thin films, was investigated by high-resolution scanning tunneling microscopy and by model calculations of the intermolecular energies and the lateral corrugation of the substrate-adsorbate interaction. Similar quasi-quadratic network structures with almost the same lattice constants obtained on all substrates are essentially identical to the optimum configuration expected from an optimization of the adlayer structure with C-H...N-type bridging bonds as a structure-determining factor, which underlines a key role of the intermolecular interactions in adlayer order. Slight distortions from the optimum values to form commensurate adlayer structures on the metal substrates and the preferential orientation of the adlayer with respect to the substrate are attributed to the substrate-adsorbate interactions, specifically, the lateral corrugation in the substrate-adsorbate interaction upon lateral displacement and rotation of the adsorbed BTP molecules. The fact that similar adlayer structures are obtained on HOPG under ultrahigh vacuum conditions (solid|gas interface) and on HOPG in trichlorobenzene (solid|liquid interface) indicates that the intermolecular interactions are not severely affected by the solvent.

  9. Strategy to discover diverse optimal molecules in the small molecule universe.

    Science.gov (United States)

    Rupakheti, Chetan; Virshup, Aaron; Yang, Weitao; Beratan, David N

    2015-03-23

    The small molecule universe (SMU) is defined as a set of over 10(60) synthetically feasible organic molecules with molecular weight less than ∼500 Da. Exhaustive enumerations and evaluation of all SMU molecules for the purpose of discovering favorable structures is impossible. We take a stochastic approach and extend the ACSESS framework ( Virshup et al. J. Am. Chem. Soc. 2013 , 135 , 7296 - 7303 ) to develop diversity oriented molecular libraries that can generate a set of compounds that is representative of the small molecule universe and that also biases the library toward favorable physical property values. We show that the approach is efficient compared to exhaustive enumeration and to existing evolutionary algorithms for generating such libraries by testing in the NKp fitness landscape model and in the fully enumerated GDB-9 chemical universe containing 3 × 10(5) molecules.

  10. Orientational diffusion of n-alkyl cyanides

    International Nuclear Information System (INIS)

    Zhu Xiang; Farrer, Richard A; Zhong Qin; Fourkas, John T

    2005-01-01

    Ultrafast optical Kerr effect spectroscopy has been used to study the temperature-dependent orientational dynamics of a series of nitriles with n-alkyl chains ranging from one to 11 carbons in length. In all cases the orientational diffusion is found to be described by a single-exponential decay. Analysis of the orientational correlation times using the Debye-Stokes-Einstein equation suggests that the molecules adopt extended configurations and reorient as rigid rods. The liquids with shorter alkyl chains undergo an apparent ordering transition as they are cooled

  11. Read/write properties of oriented longitudinal recording media

    International Nuclear Information System (INIS)

    Uesaka, Y.; Nakatani, Y.; Hayashi, N.; Fukushima, H.

    2001-01-01

    The effect of orientation on the maximum recording density including the thermal stability effect was investigated using computer simulation. The necessary head current for a highly oriented medium is at most 10% larger than that for a 2D random medium. A recording density larger than 300 Gb/in 2 can be achieved with highly oriented media with 30 nm flying height

  12. Effect of Renin-Angiotensin-Aidosterone System Inhibition, Dietary Sodium Restriction, and/or Diuretics on Urinary Kidney Injury Molecule 1 Excretion in Nondiabetic Proteinuric Kidney Disease : A Post Hoc Analysis of a Randomized Controlled Trial

    NARCIS (Netherlands)

    Waanders, Femke; Vaidya, Vishal S.; van Goor, Harry; Leuvenink, Henri; Damman, Kevin; Hamming, Inge; Bonventre, Joseph V.; Vogt, Liffert; Navis, Gerjan

    Background: Tubulointerstitial damage plays an important role in chronic kidney disease (CKD) with proteinuria. Urinary kidney injury molecule 1 (KIM-1) reflects tubular KIM-1 and is considered a sensitive biomarker for early tubular damage. We hypothesized that a decrease in proteinuria by using

  13. Formation of Ultracold Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Cote, Robin [Univ. of Connecticut, Storrs, CT (United States)

    2016-01-28

    Advances in our ability to slow down and cool atoms and molecules to ultracold temperatures have paved the way to a revolution in basic research on molecules. Ultracold molecules are sensitive of very weak interactions, even when separated by large distances, which allow studies of the effect of those interactions on the behavior of molecules. In this program, we have explored ways to form ultracold molecules starting from pairs of atoms that have already reached the ultracold regime. We devised methods that enhance the efficiency of ultracold molecule production, for example by tuning external magnetic fields and using appropriate laser excitations. We also investigates the properties of those ultracold molecules, especially their de-excitation into stable molecules. We studied the possibility of creating new classes of ultra-long range molecules, named macrodimers, thousand times more extended than regular molecules. Again, such objects are possible because ultra low temperatures prevent their breakup by collision. Finally, we carried out calculations on how chemical reactions are affected and modified at ultracold temperatures. Normally, reactions become less effective as the temperature decreases, but at ultracold temperatures, they can become very effective. We studied this counter-intuitive behavior for benchmark chemical reactions involving molecular hydrogen.

  14. The status of molecules

    International Nuclear Information System (INIS)

    Barnes, T.; Oak Ridge National Lab., TN; Tennessee Univ., Knoxville, TN

    1994-06-01

    This report summarizes the experimental and theoretical status of hadronic molecules, which are weakly-bound states of two or more hadrons. We begin with a brief history of the subject and discuss a few good candidates, and then abstract some signatures for molecules which may be of interest in the classification of possible molecule states. Next we argue that a more general understanding of 2 → 2 hadron-hadron scattering amplitudes will be crucial for molecule searches, and discuss some of our recent work in this area. We conclude with a discussion of a few more recent molecule candidates (notably the f o (1710)) which are not well established as molecules but satisfy some of the expected signatures. (Author)

  15. Cold Rydberg molecules

    Science.gov (United States)

    Raithel, Georg; Zhao, Jianming

    2017-04-01

    Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).

  16. Circular Intensity Differential Scattering of chiral molecules

    Energy Technology Data Exchange (ETDEWEB)

    Bustamante, C.J.

    1980-12-01

    In this thesis a theory of the Circular Intensity Differential Scattering (CIDS) of chiral molecules as modelled by a helix oriented with respect to the direction of incidence of light is presented. It is shown that a necessary condition for the existence of CIDS is the presence of an asymmetric polarizability in the scatterer. The polarizability of the scatterer is assumed generally complex, so that both refractive and absorptive phenomena are taken into account.

  17. Entrepreneurial orientation, market orientation, and competitive environment

    DEFF Research Database (Denmark)

    Sørensen, Hans Eibe; Cadogan, John W.

    This study sheds light on the role that the competitive environment plays in determining how elements of market orientation and elements of entrepreneurial orientation interact to influence business success. We develop a model in which we postulate that market orientation, entrepreneurial...... orientation, and competitive environment shape business performance via a three-way interaction. We test the model using primary data from the CEOs of 270 CEO of manufacturing firms, together with secondary data on these firms' profit performance. An assessment of the results indicates that customer...... orientation moderates the positive relationships between the competitiveness element of entrepreneurial orientation and market share and return on assets (ROA): the positive relationships between competitiveness and market share and competitiveness and ROA become stronger the greater the firms' customer...

  18. TIRF and its application to protein adsorption : electrostatics and orientation

    NARCIS (Netherlands)

    Bos, M.A.

    1994-01-01

    The aim of the study in this thesis was to develop a method for determining the orientation of adsorbed protein molecules and to study the influence of the electrical potential of the interface on the interfacial properties of proteins, including their orientation.

    In the adsorption

  19. Molecule of the Month

    Indian Academy of Sciences (India)

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

  20. Molecule of the Month

    Indian Academy of Sciences (India)

    Cyclo bu tadiene (1) has been one of the most popular molecules for experimentalists and theoreticians. This molecule is unstable as . it is antiaromatic ( 4,n electrons in a cyclic array). Even though some highly substituted cyclobutadienes, for example, compound 2 and the Fe(CO)3 complex of cyclobutadiene (3) are ...

  1. Single-Molecule Spectroscopy

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 2. Single-Molecule Spectroscopy: Every Molecule is Different! Kankan Bhattacharyya. General Article Volume 20 Issue 2 February 2015 pp 151-164. Fulltext. Click here to view fulltext PDF. Permanent link:

  2. Single molecule conductance

    NARCIS (Netherlands)

    Willems, R.

    2008-01-01

    This thesis represents an excursion into the world of molecular electronics, i.e. the field of research trying to use individual (organic) molecules as electronic components; in this work various experimental methods have been explored to connect individual molecules to metallic contacts and

  3. Molecules in stars

    International Nuclear Information System (INIS)

    Tsuji, T.

    1986-01-01

    Recently, research related to molecules in stars has rapidly expanded because of progress in related fields. For this reason, it is almost impossible to cover all the topics related to molecules in stars. Thus, here the authors focus their attention on molecules in the atmospheres of cool stars and do not cover in any detail topics related to circumstellar molecules originating from expanding envelopes located far from the stellar surface. However, the authors do discuss molecules in quasi-static circumstellar envelopes (a recently discovered new component of circumstellar envelopes) located near the stellar surface, since molecular lines originating from such envelopes show little velocity shift relative to photospheric lines, and hence they directly affect the interpretation and analysis of stellar spectra

  4. Nanodevices for generating power from molecules and batteryless sensing

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yinmin; Wang, Xianying; Hamza, Alex V.

    2017-01-03

    A nanoconverter or nanosensor is disclosed capable of directly generating electricity through physisorption interactions with molecules that are dipole containing organic species in a molecule interaction zone. High surface-to-volume ratio semiconductor nanowires or nanotubes (such as ZnO, silicon, carbon, etc.) are grown either aligned or randomly-aligned on a substrate. Epoxy or other nonconductive polymers are used to seal portions of the nanowires or nanotubes to create molecule noninteraction zones. By correlating certain molecule species to voltages generated, a nanosensor may quickly identify which species is detected. Nanoconverters in a series parallel arrangement may be constructed in planar, stacked, or rolled arrays to supply power to nano- and micro-devices without use of external batteries. In some cases breath, from human or other life forms, contain sufficient molecules to power a nanoconverter. A membrane permeable to certain molecules around the molecule interaction zone increases specific molecule nanosensor selectivity response.

  5. Attosecond electron dynamics in molecules and liquids

    Science.gov (United States)

    WöRner, Hans Jakob

    The ultrafast motion of electrons and holes following light-matter interaction is fundamental to a broad range of chemical and biophysical processes. In this lecture, I will discuss some of our recent experiments that measure the atomic-scale motion of charge with attosecond temporal resolution (1 as = 10-18s). The first experiment is carried out on isolated, spatially oriented molecules in the gas phase. Using high-harmonic spectroscopy, we resolve the migration of an electron hole across the molecule with a resolution of 100 as and simultaneously demonstrate extensive control over charge migration. In the second class of experiments, we use an attosecond pulse train synchronized with a near-infrared laser pulse to temporally resolve the process of photoemission from molecules in the gas phase and from a liquid-water microjet, resolving electron transport through liquid water on the attosecond time scale.

  6. Dynamics of Activated Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Mullin, Amy S. [Univ. of Maryland, College Park, MD (United States)

    2016-11-16

    Experimental studies have been performed to investigate the collisional energy transfer processes of gas-phase molecules that contain large amounts of internal energy. Such molecules are prototypes for molecules under high temperature conditions relevant in combustion and information about their energy transfer mechanisms is needed for a detailed understanding and modeling of the chemistry. We use high resolution transient IR absorption spectroscopy to measure the full, nascent product distributions for collisions of small bath molecules that relax highly vibrationally excited pyrazine molecules with E=38000 cm-1 of vibrational energy. To perform these studies, we developed new instrumentation based on modern IR light sources to expand our experimental capabilities to investigate new molecules as collision partners. This final report describes our research in four areas: the characterization of a new transient absorption spectrometer and the results of state-resolved collision studies of pyrazine(E) with HCl, methane and ammonia. Through this research we have gained fundamental new insights into the microscopic details of relatively large complex molecules at high energy as they undergo quenching collisions and redistribute their energy.

  7. Dissociation in small molecules

    International Nuclear Information System (INIS)

    Dehmer, P.M.

    1982-01-01

    The study of molecular dissociation processes is one of the most interesting areas of modern spectroscopy owing to the challenges presented bt even the simplest of diatomic molecules. This paper reviews the commonly used descriptions of molecular dissociation processes for diatomic molecules, the selection rules for predissociation, and a few of the principles to be remembered when one is forced to speculate about dissociation mechanisms in a new molecule. Some of these points will be illustrated by the example of dissociative ionization in O 2

  8. Diffusion of oriented particles in porous media

    Energy Technology Data Exchange (ETDEWEB)

    Haber, René [Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz (Germany); Centre for Nonlinear Studies, Institute of Cybernetics at Tallinn University of Technology, Akadeemia tee 21, 12618 Tallinn (Estonia); Prehl, Janett [Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz (Germany); Herrmann, Heiko [Centre for Nonlinear Studies, Institute of Cybernetics at Tallinn University of Technology, Akadeemia tee 21, 12618 Tallinn (Estonia); Hoffmann, Karl Heinz, E-mail: hoffmann@physik.tu-chemnitz.de [Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz (Germany)

    2013-11-29

    Diffusion of particles in porous media often shows subdiffusive behavior. Here, we analyze the dynamics of particles exhibiting an orientation. The features we focus on are geometrical restrictions and the dynamical consequences of the interactions between the local surrounding structure and the particle orientation. This interaction can lead to particles getting temporarily stuck in parts of the structure. Modeling this interaction by a particular random walk dynamics on fractal structures we find that the random walk dimension is not affected while the diffusion constant shows a variety of interesting and surprising features.

  9. Diffusion of oriented particles in porous media

    International Nuclear Information System (INIS)

    Haber, René; Prehl, Janett; Herrmann, Heiko; Hoffmann, Karl Heinz

    2013-01-01

    Diffusion of particles in porous media often shows subdiffusive behavior. Here, we analyze the dynamics of particles exhibiting an orientation. The features we focus on are geometrical restrictions and the dynamical consequences of the interactions between the local surrounding structure and the particle orientation. This interaction can lead to particles getting temporarily stuck in parts of the structure. Modeling this interaction by a particular random walk dynamics on fractal structures we find that the random walk dimension is not affected while the diffusion constant shows a variety of interesting and surprising features.

  10. Single molecules and nanotechnology

    CERN Document Server

    Vogel, Horst

    2007-01-01

    This book focuses on recent advances in the rapidly evolving field of single molecule research. These advances are of importance for the investigation of biopolymers and cellular biochemical reactions, and are essential to the development of quantitative biology. Written by leading experts in the field, the articles cover a broad range of topics, including: quantum photonics of organic dyes and inorganic nanoparticles their use in detecting properties of single molecules the monitoring of single molecule (enzymatic) reactions single protein (un)folding in nanometer-sized confined volumes the dynamics of molecular interactions in biological cells The book is written for advanced students and scientists who wish to survey the concepts, techniques and results of single molecule research and assess them for their own scientific activities.

  11. Electron-molecule collisions

    CERN Document Server

    Takayanagi, Kazuo

    1984-01-01

    Scattering phenomena play an important role in modern physics. Many significant discoveries have been made through collision experiments. Amongst diverse kinds of collision systems, this book sheds light on the collision of an electron with a molecule. The electron-molecule collision provides a basic scattering problem. It is scattering by a nonspherical, multicentered composite particle with its centers having degrees of freedom of motion. The molecule can even disintegrate, Le., dissociate or ionize into fragments, some or all of which may also be molecules. Although it is a difficult problem, the recent theoretical, experimental, and computational progress has been so significant as to warrant publication of a book that specializes in this field. The progress owes partly to technical develop­ ments in measurements and computations. No less important has been the great and continuing stimulus from such fields of application as astrophysics, the physics of the earth's upper atmosphere, laser physics, radiat...

  12. Molecules to Materials

    Indian Academy of Sciences (India)

    evolved as a new line of thinking wherein a single molecule or perhaps a collection .... In photonic communication processes, laser light has to be modulated and .... The author wishes to thank G Rajaram for a critical reading of the manuscript.

  13. Single-Molecule Spectroscopy

    Indian Academy of Sciences (India)

    IAS Admin

    overall absorption spectrum of a molecule is a superposition of many such sharp lines .... dilute solution of the enzyme and the substrate over few drops of silicone oil placed ..... Near-field Scanning Optical Microscopy (NSOM): Development.

  14. Quantum dot molecules

    CERN Document Server

    Wu, Jiang

    2014-01-01

    This book reviews recent advances in the exciting and rapidly growing field of quantum dot molecules (QDMs). It offers state-of-the-art coverage of novel techniques and connects fundamental physical properties with device design.

  15. Molecule of the Month

    Indian Academy of Sciences (India)

    Molecule of the Month - Adamantane - A Plastic Piece of Diamond. J Chandrasekhar. Volume 16 Issue 12 ... Keywords. Adamantane; diamondoid systems; plastic crystals. ... Resonance – Journal of Science Education | News. © 2017 Indian ...

  16. Theories of Sexual Orientation.

    Science.gov (United States)

    Storms, Michael D.

    1980-01-01

    Results indicated homosexuals, heterosexuals, and bisexuals did not differ within each sex on measures of masculinity and femininity. Strong support was obtained for the hypothesis that sexual orientation relates primarily to erotic fantasy orientation. (Author/DB)

  17. Conserved linear dynamics of single-molecule Brownian motion

    KAUST Repository

    Serag, Maged F.

    2017-06-06

    Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.

  18. Conserved linear dynamics of single-molecule Brownian motion

    Science.gov (United States)

    Serag, Maged F.; Habuchi, Satoshi

    2017-06-01

    Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.

  19. Conserved linear dynamics of single-molecule Brownian motion

    KAUST Repository

    Serag, Maged F.; Habuchi, Satoshi

    2017-01-01

    Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.

  20. Electron-molecule collisions

    International Nuclear Information System (INIS)

    Shimamura, I.; Takayanagi, K.

    1984-01-01

    The study of collision processes plays an important research role in modern physics. Many significant discoveries have been made by means of collision experiments. Based on theoretical, experimental, and computational studies, this volume presents an overview detailing the basic processes of electron-molecule collisions. The editors have collected papers-written by a group of international experts-that consider a diverse range of phenomena occurring in electronmolecule collisions. The volume discusses first the basic formulation for scattering problems and then gives an outline of the physics of electron-molecule collisions. The main topics covered are rotational transitions, vibrational transitions, dissociation of molecules in slow collisions, the electron-molecule collision as a spectroscopic tool for studying molecular electronic structures, and experimental and computational techniques for determining the cross sections. These well-referenced chapters are self-contained and can be read independently or consecutively. Authoritative and up-to-date, Electron-Molecule Collisions is a useful addition to the libraries of students and researchers in the fields of atomic, molecular, and chemical physics, and physical chemistry

  1. Understanding political market orientation

    DEFF Research Database (Denmark)

    Ormrod, Robert P.; Henneberg, Stephan C.

    influences of such behavior. The study includes structural equation modeling to investigate several propositions. While the results show that political parties need to focus on several different aspects of market-oriented behavior, especially using an internal and external orientation as cultural antecedents......This article develops a conceptual framework and measurement model of political market orientation that consists of attitudinal and behavioural constructs. The article reports on perceived relationships among different behavioral aspects of political market orientation and the attitudinal......, a more surprising result is the inconclusive effect of a voter orientation on market-oriented behaviours. The article discusses the findings in the context of the existing literature in political marketing and commercial market orientation....

  2. MOLECULES IN η CARINAE

    International Nuclear Information System (INIS)

    Loinard, Laurent; Menten, Karl M.; Güsten, Rolf; Zapata, Luis A.; Rodríguez, Luis F.

    2012-01-01

    We report the detection toward η Carinae of six new molecules, CO, CN, HCO + , HCN, HNC, and N 2 H + , and of two of their less abundant isotopic counterparts, 13 CO and H 13 CN. The line profiles are moderately broad (∼100 km s –1 ), indicating that the emission originates in the dense, possibly clumpy, central arcsecond of the Homunculus Nebula. Contrary to previous claims, CO and HCO + do not appear to be underabundant in η Carinae. On the other hand, molecules containing nitrogen or the 13 C isotope of carbon are overabundant by about one order of magnitude. This demonstrates that, together with the dust responsible for the dimming of η Carinae following the Great Eruption, the molecules detected here must have formed in situ out of CNO-processed stellar material.

  3. Electron Accumulative Molecules.

    Science.gov (United States)

    Buades, Ana B; Sanchez Arderiu, Víctor; Olid-Britos, David; Viñas, Clara; Sillanpää, Reijo; Haukka, Matti; Fontrodona, Xavier; Paradinas, Markos; Ocal, Carmen; Teixidor, Francesc

    2018-02-28

    With the goal to produce molecules with high electron accepting capacity and low reorganization energy upon gaining one or more electrons, a synthesis procedure leading to the formation of a B-N(aromatic) bond in a cluster has been developed. The research was focused on the development of a molecular structure able to accept and release a specific number of electrons without decomposing or change in its structural arrangement. The synthetic procedure consists of a parallel decomposition reaction to generate a reactive electrophile and a synthesis reaction to generate the B-N(aromatic) bond. This procedure has paved the way to produce the metallacarboranylviologen [M(C 2 B 9 H 11 )(C 2 B 9 H 10 )-NC 5 H 4 -C 5 H 4 N-M'(C 2 B 9 H 11 )(C 2 B 9 H 10 )] (M = M' = Co, Fe and M = Co and M' = Fe) and semi(metallacarboranyl)viologen [3,3'-M(8-(NC 5 H 4 -C 5 H 4 N-1,2-C 2 B 9 H 10 )(1',2'-C 2 B 9 H 11 )] (M = Co, Fe) electron cumulative molecules. These molecules are able to accept up to five electrons and to donate one in single electron steps at accessible potentials and in a reversible way. By targeted synthesis and corresponding electrochemical tests each electron transfer (ET) step has been assigned to specific fragments of the molecules. The molecules have been carefully characterized, and the electronic communication between both metal centers (when this situation applies) has been definitely observed through the coplanarity of both pyridine fragments. The structural characteristics of these molecules imply a low reorganization energy that is a necessary requirement for low energy ET processes. This makes them electronically comparable to fullerenes, but on their side, they have a wide range of possible solvents. The ET from one molecule to another has been clearly demonstrated as well as their self-organizing capacity. We consider that these molecules, thanks to their easy synthesis, ET, self-organizing capacity, wide range of solubility, and easy processability, can

  4. On the adaptivity gap of stochastic orienteering

    NARCIS (Netherlands)

    Bansal, N.; Nagarajan, V.

    2013-01-01

    The input to the stochastic orienteering problem consists of a budget $B$ and metric $(V,d)$ where each vertex $v$ has a job with deterministic reward and random processing time (drawn from a known distribution). The processing times are independent across vertices. The goal is to obtain a

  5. On the Adaptivity Gap of Stochastic Orienteering

    NARCIS (Netherlands)

    N. Bansal (Nikhil); V. Nagarajan

    2013-01-01

    htmlabstractThe input to the stochastic orienteering problem consists of a budget B and metric (V,d) where each vertex v has a job with deterministic reward and random processing time (drawn from a known distribution). The processing times are independent across vertices. The goal is to obtain a

  6. On the adaptivity gap of stochastic orienteering

    NARCIS (Netherlands)

    Bansal, N.; Nagarajan, V.; Lee, J.; Vygen, J.

    2014-01-01

    The input to the stochastic orienteering problem [14] consists of a budget B and metric (V,d) where each vertex v¿¿¿V has a job with a deterministic reward and a random processing time (drawn from a known distribution). The processing times are independent across vertices. The goal is to obtain a

  7. On the adaptivity gap of stochastic orienteering

    NARCIS (Netherlands)

    Bansal, N.; Nagarajan, V.

    2015-01-01

    The input to the stochastic orienteering problem (Gupta et al. in SODA, pp 1522–1538,  2012) consists of a budget B and metric (V, d) where each vertex(Formula presented.) has a job with a deterministic reward and a random processing time (drawn from a known distribution). The processing times are

  8. Orientation correlations in aluminium deformed by ECAE

    DEFF Research Database (Denmark)

    Bowen, Jacob R.; Mishin, Oleg; Prangnell, P.B.

    2002-01-01

    Distributions of boundary misorientations measured in an Al–0.13%Mg alloy, processed by equal channel angular extrusion to a von Mises effective strain of 10, have been compared to misorientation distributions generated from a random mix of orientations present in the microstructure. A significan...

  9. Semiconductor monolayer assemblies with oriented crystal faces

    KAUST Repository

    Ma, Guijun; Takata, Tsuyoshi; Katayama, Masao; Zhang, Fuxiang; Moriya, Yosuke; Takanabe, Kazuhiro; Kubota, Jun; Domen, Kazunari

    2012-01-01

    Fabrication of two-dimensional monolayers of crystalline oxide and oxynitride particles was attempted on glass plate substrates. X-Ray diffraction patterns of the assemblies show only specific crystal facets, indicative of the uniform orientation of the particles on the substrate. The selectivity afforded by this immobilization technique enables the organization of randomly distributed polycrystalline powders in a controlled manner.

  10. Three dimensional extrusion printing induces polymer molecule alignment and cell organization within engineered cartilage.

    Science.gov (United States)

    Guo, Ting; Ringel, Julia P; Lim, Casey G; Bracaglia, Laura G; Noshin, Maeesha; Baker, Hannah B; Powell, Douglas A; Fisher, John P

    2018-04-16

    Proper cell-material interactions are critical to remain cell function and thus successful tissue regeneration. Many fabrication processes have been developed to create microenvironments to control cell attachment and organization on a three-dimensional (3D) scaffold. However, these approaches often involve heavy engineering and only the surface layer can be patterned. We found that 3D extrusion based printing at high temperature and pressure will result an aligned effect on the polymer molecules, and this molecular arrangement will further induce the cell alignment and different differentiation capacities. In particular, articular cartilage tissue is known to have zonal collagen fiber and cell orientation to support different functions, where collagen fibers and chondrocytes align parallel, randomly, and perpendicular, respectively, to the surface of the joint. Therefore, cell alignment was evaluated in a cartilage model in this study. We used small angle X-ray scattering analysis to substantiate the polymer molecule alignment phenomenon. The cellular response was evaluated both in vitro and in vivo. Seeded mesenchymal stem cells (MSCs) showed different morphology and orientation on scaffolds, as a combined result of polymer molecule alignment and printed scaffold patterns. Gene expression results showed improved superficial zonal chondrogenic marker expression in parallel-aligned group. The cell alignment was successfully maintained in the animal model after 7 days with distinct MSC morphology between the casted and parallel printed scaffolds. This 3D printing induced polymer and cell alignment will have a significant impact on developing scaffold with controlled cell-material interactions for complex tissue engineering while avoiding complicated surface treatment, and therefore provides new concept for effective tissue repairing in future clinical applications. © 2018 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2018. © 2018 Wiley Periodicals, Inc.

  11. Measuring order in disordered systems and disorder in ordered systems: Random matrix theory for isotropic and nematic liquid crystals and its perspective on pseudo-nematic domains

    Science.gov (United States)

    Zhao, Yan; Stratt, Richard M.

    2018-05-01

    Surprisingly long-ranged intermolecular correlations begin to appear in isotropic (orientationally disordered) phases of liquid crystal forming molecules when the temperature or density starts to close in on the boundary with the nematic (ordered) phase. Indeed, the presence of slowly relaxing, strongly orientationally correlated, sets of molecules under putatively disordered conditions ("pseudo-nematic domains") has been apparent for some time from light-scattering and optical-Kerr experiments. Still, a fully microscopic characterization of these domains has been lacking. We illustrate in this paper how pseudo-nematic domains can be studied in even relatively small computer simulations by looking for order-parameter tensor fluctuations much larger than one would expect from random matrix theory. To develop this idea, we show that random matrix theory offers an exact description of how the probability distribution for liquid-crystal order parameter tensors converges to its macroscopic-system limit. We then illustrate how domain properties can be inferred from finite-size-induced deviations from these random matrix predictions. A straightforward generalization of time-independent random matrix theory also allows us to prove that the analogous random matrix predictions for the time dependence of the order-parameter tensor are similarly exact in the macroscopic limit, and that relaxation behavior of the domains can be seen in the breakdown of the finite-size scaling required by that random-matrix theory.

  12. Molecule of the Month

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 1; Issue 2. Molecule of the Month Isomers of Benzene - Still Pursuing Dreams. J Chandrasekhar. Feature Article Volume 1 Issue 2 February 1996 pp 80-83. Fulltext. Click here to view fulltext PDF. Permanent link:

  13. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip

    2007-01-01

    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  14. Electrons in Molecules

    Indian Academy of Sciences (India)

    structure and properties (includingreactivt'ty) - both static (independent of time) and ... Furthermore, since the energy of H2 + in the ground state must be lower than that of .... (Figure 2b); note also that dp is positive in parts of the antibinding regions behind the two ... But, now both the sizes and shapes of molecules enter into.

  15. Molecule of the Month

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 12. Molecule of the Month - A Stable Dibismuthene - A Compound with a Bi-Bi Double Bond. V Chandrasekhar. Volume 16 ... Author Affiliations. V Chandrasekhar1. Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India.

  16. OMG: Open molecule generator

    NARCIS (Netherlands)

    Peironcely, J.E.; Rojas-Chertó, M.; Fichera, D.; Reijmers, T.; Coulier, L.; Faulon, J.-L.; Hankemeier, T.

    2012-01-01

    Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical

  17. Molecule-based magnets

    Indian Academy of Sciences (India)

    Administrator

    Employing self-assembly methods, it is possible to engineer a bulk molecular material ... synthesis of molecular magnets in 1986, a large variety of them have been synthesized, which can be catego- ... maintained stably per organic molecule, stabilization of a ..... rotating freely under an applied field because it is a magne-.

  18. Molecule of the Month

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 2; Issue 5. Molecule of the Month Molecular–Chameleon: Solvatochromism at its Iridescent Best! Photon Rao. Feature Article Volume 2 Issue 5 May 1997 pp 69-72. Fulltext. Click here to view fulltext PDF. Permanent link:

  19. 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.

  20. 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.

  1. Exotic helium molecules

    International Nuclear Information System (INIS)

    Portier, M.

    2007-12-01

    We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range 4 He 2 (2 3 S 1 -2 3 P 0 ) molecule, or a 4 He 2 (2 3 S 1 -2 3 S 1 ) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 ± 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range 4 He 2 (2 3 S 1 -2 3 S 1 ) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime τ = (1.4 ± 0.3) μs is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

  2. OMG: Open Molecule Generator.

    Science.gov (United States)

    Peironcely, Julio E; Rojas-Chertó, Miguel; Fichera, Davide; Reijmers, Theo; Coulier, Leon; Faulon, Jean-Loup; Hankemeier, Thomas

    2012-09-17

    Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck.

  3. OMG: Open Molecule Generator

    Directory of Open Access Journals (Sweden)

    Peironcely Julio E

    2012-09-01

    Full Text Available Abstract Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG, which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck.

  4. Structure factors for tunneling ionization rates of molecules

    DEFF Research Database (Denmark)

    Madsen, L.B.; Jensen, F.; Tolstikhin, O.I.

    2013-01-01

    Within the weak-field asymptotic theory, the dependence of the tunneling ionization rate of a molecule in a static electric field on its orientation with respect to the field is determined by the structure factor for the highest occupied molecular orbital (HOMO). An accurate determination...

  5. Entrepreneurial Orientation and Internationalisation

    DEFF Research Database (Denmark)

    Decker, Arnim; Rollnik-Sadowska, Ewa; Servais, Per

    Entrepreneurial orientation is a multidimensional construct that determines the strategic posture of a firm. In this study we investigate a sample of six manufacturing firms which are located both in a remote area and in a transition economy. Through interpreting the construct of entrepreneurial...... orientation as an attitude held by principals we investigate how entrepreneurial orientation affected the behaviour of these firms, specifically in terms of their internationalisation. Despite the fact that all firms have identical roots we find that entrepreneurial orientation held by their principals affect...

  6. Observing single molecule chemical reactions on metal nanoparticles.

    Energy Technology Data Exchange (ETDEWEB)

    Emory, S. R. (Steven R.); Ambrose, W. Patrick; Goodwin, P. M. (Peter M); Keller, Richard A.

    2001-01-01

    We report the study of the photodecomposition of single Rhodamine 6G (R6G) dye molecules adsorbed on silver nanoparticles. The nanoparticles were immobilized and spatially isolated on polylysine-derivatized glass coverslips, and confocal laser microspectroscopy was used to obtain surface-enhanced Raman scattering (SERS) spectra from individual R6G molecules. The photodecomposition of these molecules was observed with 150-ms temporal resolution. The photoproduct was identified as graphitic carbon based on the appearance of broad SERS vibrational bands at 1592 cm{sup -1} and 1340 cm{sup -1} observed in both bulk and averaged single-molecule photoproduct spectra. In contrast, when observed at the single-molecule level, the photoproduct yielded sharp SERS spectra. The inhomogeneous broadening of the bulk SERS spectra is due to a variety of photoproducts in different surface orientations and is a characteristic of ensemble-averaged measurements of disordered systems. These single-molecule studies indicate a photodecomposition pathway by which the R6G molecule desorbs from the metal surface, an excited-state photoreaction occurs, and the R6G photoproduct(s) readsorbs to the surface. A SERS spectrum is obtained when either the intact R6G or the R6G photoproduct(s) are adsorbed on a SERS-active site. This work further illustrates the power of single-molecule spectroscopy (SMS) to reveal unique behaviors of single molecules that are not discernable with bulk measurements.

  7. Field-free molecular orientation of nonadiabatically aligned OCS

    Science.gov (United States)

    Sonoda, Kotaro; Iwasaki, Atsushi; Yamanouchi, Kaoru; Hasegawa, Hirokazu

    2018-02-01

    We investigate an enhancement of the orientation of OCS molecules by irradiating them with a near IR (ω) ultrashort laser pulse for alignment followed by another ultrashort laser pulse for orientation, which is synthesized by a phase-locked coherent superposition of the near IR laser pulse and its second harmonic (2ω). On the basis of the asymmetry in the ejection direction of S3+ fragment ions generated by the Coulomb explosion of multiply charged OCS, we show that the extent of the orientation of OCS is significantly enhanced when the delay between the alignment pulse and the orientation pulse is a quarter or three quarters of the rotational period. The recorded enhanced orientation was interpreted well by a numerical simulation of the temporal evolution of a rotational wave packet prepared by the alignment and orientation pulses.

  8. Single-Molecule Nanomagnets

    Science.gov (United States)

    Friedman, Jonathan R.; Sarachik, Myriam P.

    2010-04-01

    Single-molecule magnets straddle the classical and quantum mechanical worlds, displaying many fascinating phenomena. They may have important technological applications in information storage and quantum computation. We review the physical properties of two prototypical molecular nanomagnets, Mn12-acetate and Fe8: Each behaves as a rigid, spin-10 object and exhibits tunneling between up and down directions. As temperature is lowered, the spin-reversal process evolves from thermal activation to pure quantum tunneling. At low temperatures, magnetic avalanches occur in which the magnetization of an entire sample rapidly reverses. We discuss the important role that symmetry-breaking fields play in driving tunneling and in producing Berry-phase interference. Recent experimental advances indicate that quantum coherence can be maintained on timescales sufficient to allow a meaningful number of quantum computing operations to be performed. Efforts are under way to create monolayers and to address and manipulate individual molecules.

  9. Superexcited states of molecules

    International Nuclear Information System (INIS)

    Nakamura, Hiroki; Takagi, Hidekazu.

    1990-01-01

    The report addresses the nature and major features of molecule's superexcited states, focusing on their involvement in dynamic processes. It also outlines the quantum defect theory which allows various processes involving these states to be treated in a unified way. The Rydberg state has close relation with an ionized state with a positive energy. The quantum defect theory interprets such relation. Specifically, the report first describes the quantum defect theory focusing on its basic principle. The multi-channel quantum defect theory is then outlined centering on how to describe a Rydberg-type superexcited state. Description of a dissociative double-electron excited state is also discussed. The quantum defect theory is based on the fact that the physics of the motion of a Rydberg electron vary with the region in the electron's coordinate space. Finally, various molecular processes that involve a superexcited state are addressed focusing on autoionization, photoionization, dissociative recombination and bonding ionization of diatomic molecules. (N.K.)

  10. Atoms, molecules & elements

    CERN Document Server

    Graybill, George

    2007-01-01

    Young scientists will be thrilled to explore the invisible world of atoms, molecules and elements. Our resource provides ready-to-use information and activities for remedial students using simplified language and vocabulary. Students will label each part of the atom, learn what compounds are, and explore the patterns in the periodic table of elements to find calcium (Ca), chlorine (Cl), and helium (He) through hands-on activities.

  11. Photonic Molecule Lasers Revisited

    Science.gov (United States)

    Gagnon, Denis; Dumont, Joey; Déziel, Jean-Luc; Dubé, Louis J.

    2014-05-01

    Photonic molecules (PMs) formed by coupling two or more optical resonators are ideal candidates for the fabrication of integrated microlasers, photonic molecule lasers. Whereas most calculations on PM lasers have been based on cold-cavity (passive) modes, i.e. quasi-bound states, a recently formulated steady-state ab initio laser theory (SALT) offers the possibility to take into account the spectral properties of the underlying gain transition, its position and linewidth, as well as incorporating an arbitrary pump profile. We will combine two theoretical approaches to characterize the lasing properties of PM lasers: for two-dimensional systems, the generalized Lorenz-Mie theory will obtain the resonant modes of the coupled molecules in an active medium described by SALT. Not only is then the theoretical description more complete, the use of an active medium provides additional parameters to control, engineer and harness the lasing properties of PM lasers for ultra-low threshold and directional single-mode emission. We will extend our recent study and present new results for a number of promising geometries. The authors acknowledge financial support from NSERC (Canada) and the CERC in Photonic Innovations of Y. Messaddeq.

  12. Interstellar molecules and masers

    International Nuclear Information System (INIS)

    Nguyen-Q-Rieu; Guibert, J.

    1978-01-01

    The study of dense and dark clouds, in which hydrogen is mostly in molecular form, became possible since the discovery of interstellar molecules, emitting in the centimeter and millimeter wavelengths. The molecular lines are generally not in local thermal equilibrium (LTE). Their intensity can often be explained by invoking a population inversion mechanism. Maser emission lines due to OH, H 2 O and SiO molecules are among the most intense molecular lines. The H 2 CO molecule, detected in absorption in front of the cold cosmic background radiation of 2.7 K, illustrates the inverse phenomenon, the antimaser absorption. For a radio transition of frequency v, the inversion rate Δn (relative population difference between the upper and lower level) as well as the maser gain can be determined from the radio observations. In the case of the OH lines in the 2 PIsub(3/2), J=3/2 state, the inversion rates approximately 1 to 2% derived from the observations, are comparable with those obtained in the laboratory. The determination of the excitation mechanisms of the masers, through the statistical equilibrium and radiative transfer equations, implies the knowledge of collisional and radiative transition probabilities. A pumping model, which can satisfactorily explain the radio observations of some interstellar OH clouds, will be discussed [fr

  13. Randomization tests

    CERN Document Server

    Edgington, Eugene

    2007-01-01

    Statistical Tests That Do Not Require Random Sampling Randomization Tests Numerical Examples Randomization Tests and Nonrandom Samples The Prevalence of Nonrandom Samples in Experiments The Irrelevance of Random Samples for the Typical Experiment Generalizing from Nonrandom Samples Intelligibility Respect for the Validity of Randomization Tests Versatility Practicality Precursors of Randomization Tests Other Applications of Permutation Tests Questions and Exercises Notes References Randomized Experiments Unique Benefits of Experiments Experimentation without Mani

  14. Random packing of colloids and granular matter

    NARCIS (Netherlands)

    Wouterse, A.

    2008-01-01

    This thesis deals with the random packing of colloids and granular matter. A random packing is a stable disordered collection of touching particles, without long-range positional and orientational order. Experimental random packings of particles with the same shape but made of different materials

  15. Wildlife value orientations

    DEFF Research Database (Denmark)

    Gamborg, Christian; Jensen, Frank Søndergaard

    2016-01-01

    This article examined value orientations toward wildlife among the adult general Danish public in relation to age, sex, past and present residence, education, and income, using a U.S. survey instrument on Wildlife Value Orientations (WVO). The study used an Internet-based questionnaire sent...

  16. Edward Said and "Orientalism"

    Science.gov (United States)

    Chronicle of Higher Education, 2007

    2007-01-01

    In the nearly 30 years since Edward Said published the hugely influential Orientalism, his indictment of racism and imperialism in Western scholarship on the Orient has had its share of plaudits and condemnations. Now Robert Irwin, the Middle East editor of The Times Literary Supplement, has reignited the controversy with his broadside against the…

  17. Orientalism/Occidentalism

    NARCIS (Netherlands)

    Minca, C.; Ong, C.E.

    2017-01-01

    Orientalism and Occidentalism are interrelated concepts. Orientalism is defined in three keys ways: (i) as a study of “the Orient”; (ii) as a cultural and aesthetic concern with “the Orient”; and (iii) as a critical approach to understanding the construction of “the Orient” by European and American

  18. Aspect-Oriented Programming

    NARCIS (Netherlands)

    Bergmans, Lodewijk; Videira Lopes, Cristina; Moreira, Ana; Demeyer, Serge

    1999-01-01

    Aspect-oriented programming is a promising idea that can improve the quality of software by reduce the problem of code tangling and improving the separation of concerns. At ECOOP'97, the first AOP workshop brought together a number of researchers interested in aspect-orientation. At ECOOP'98, during

  19. Object oriented programming

    International Nuclear Information System (INIS)

    Kunz, P.F.

    1990-01-01

    This paper is an introduction to object oriented programming techniques. It tries to explain the concepts by using analogies with traditional programming. The object oriented approach not inherently difficult, but most programmers find a relatively high threshold in learning it. Thus, this paper will attempt to convey the concepts with examples rather than explain the formal theory

  20. Scaling laws governing the multiple scattering of diatomic molecules under Coulomb explosion

    International Nuclear Information System (INIS)

    Sigmund, P.

    1992-01-01

    The trajectories of fast molecules during and after penetration through foils are governed by Coulomb explosion and distorted by multiple scattering and other penetration phenomena. A scattering event may cause the energy available for Coulomb explosion to increase or decrease, and angular momentum may be transferred to the molecule. Because of continuing Coulomb explosion inside and outside the target foil, the transmission pattern recorded at a detector far away from the target is not just a linear superposition of Coulomb explosion and multiple scattering. The velocity distribution of an initially monochromatic and well-collimated, but randomly oriented, beam of molecular ions is governed by a generalization of the standard Bothe-Landau integral that governs the multiple scattering of atomic ions. Emphasis has been laid on the distribution in relative velocity and, in particular, relative energy. The statistical distributions governing the longitudinal motion (i.e., the relative motion along the molecular axis) and the rotational motion can be scaled into standard multiple-scattering distributions of atomic ions. The two scaling laws are very different. For thin target foils, the significance of rotational energy transfer is enhanced by an order of magnitude compared to switched-off Coulomb explosion. A distribution for the total relative energy (i.e., longitudinal plus rotational motion) has also been found, but its scaling behavior is more complex. Explicit examples given for all three distributions refer to power-law scattering. As a first approximation, scattering events undergone by the two atoms in the molecule were assumed uncorrelated. A separate section has been devoted to an estimate of the effect of impact-parameter correlation on the multiple scattering of penetrating molecules

  1. Random walk of passive tracers among randomly moving obstacles.

    Science.gov (United States)

    Gori, Matteo; Donato, Irene; Floriani, Elena; Nardecchia, Ilaria; Pettini, Marco

    2016-04-14

    This study is mainly motivated by the need of understanding how the diffusion behavior of a biomolecule (or even of a larger object) is affected by other moving macromolecules, organelles, and so on, inside a living cell, whence the possibility of understanding whether or not a randomly walking biomolecule is also subject to a long-range force field driving it to its target. By means of the Continuous Time Random Walk (CTRW) technique the topic of random walk in random environment is here considered in the case of a passively diffusing particle among randomly moving and interacting obstacles. The relevant physical quantity which is worked out is the diffusion coefficient of the passive tracer which is computed as a function of the average inter-obstacles distance. The results reported here suggest that if a biomolecule, let us call it a test molecule, moves towards its target in the presence of other independently interacting molecules, its motion can be considerably slowed down.

  2. Localization and Orientation of Xanthophylls in a Lipid Bilayer

    OpenAIRE

    Grudzinski, Wojciech; Nierzwicki, Lukasz; Welc, Renata; Reszczynska, Emilia; Luchowski, Rafal; Czub, Jacek; Gruszecki, Wieslaw I.

    2017-01-01

    Xanthophylls (polar carotenoids) play diverse biological roles, among which are modulation of the physical properties of lipid membranes and protection of biomembranes against oxidative damage. Molecular mechanisms underlying these functions are intimately related to the localization and orientation of xanthophyll molecules in lipid membranes. In the present work, we address the problem of localization and orientation of two xanthophylls present in the photosynthetic apparatus of plants and i...

  3. Rigorous theory of molecular orientational nonlinear optics

    International Nuclear Information System (INIS)

    Kwak, Chong Hoon; Kim, Gun Yeup

    2015-01-01

    Classical statistical mechanics of the molecular optics theory proposed by Buckingham [A. D. Buckingham and J. A. Pople, Proc. Phys. Soc. A 68, 905 (1955)] has been extended to describe the field induced molecular orientational polarization effects on nonlinear optics. In this paper, we present the generalized molecular orientational nonlinear optical processes (MONLO) through the calculation of the classical orientational averaging using the Boltzmann type time-averaged orientational interaction energy in the randomly oriented molecular system under the influence of applied electric fields. The focal points of the calculation are (1) the derivation of rigorous tensorial components of the effective molecular hyperpolarizabilities, (2) the molecular orientational polarizations and the electronic polarizations including the well-known third-order dc polarization, dc electric field induced Kerr effect (dc Kerr effect), optical Kerr effect (OKE), dc electric field induced second harmonic generation (EFISH), degenerate four wave mixing (DFWM) and third harmonic generation (THG). We also present some of the new predictive MONLO processes. For second-order MONLO, second-order optical rectification (SOR), Pockels effect and difference frequency generation (DFG) are described in terms of the anisotropic coefficients of first hyperpolarizability. And, for third-order MONLO, third-order optical rectification (TOR), dc electric field induced difference frequency generation (EFIDFG) and pump-probe transmission are presented

  4. Selective enhancement of orientation tuning before saccades.

    Science.gov (United States)

    Ohl, Sven; Kuper, Clara; Rolfs, Martin

    2017-11-01

    Saccadic eye movements cause a rapid sweep of the visual image across the retina and bring the saccade's target into high-acuity foveal vision. Even before saccade onset, visual processing is selectively prioritized at the saccade target. To determine how this presaccadic attention shift exerts its influence on visual selection, we compare the dynamics of perceptual tuning curves before movement onset at the saccade target and in the opposite hemifield. Participants monitored a 30-Hz sequence of randomly oriented gratings for a target orientation. Combining a reverse correlation technique previously used to study orientation tuning in neurons and general additive mixed modeling, we found that perceptual reports were tuned to the target orientation. The gain of orientation tuning increased markedly within the last 100 ms before saccade onset. In addition, we observed finer orientation tuning right before saccade onset. This increase in gain and tuning occurred at the saccade target location and was not observed at the incongruent location in the opposite hemifield. The present findings suggest, therefore, that presaccadic attention exerts its influence on vision in a spatially and feature-selective manner, enhancing performance and sharpening feature tuning at the future gaze location before the eyes start moving.

  5. Femtosecond spectroscopic study of the solvation of amphiphilic molecules by water

    NARCIS (Netherlands)

    Rezus, Y.L.A.; Bakker, H.J.

    2008-01-01

    We use polarization-resolved mid-infrared pump-probe spectroscopy to study the aqueous solvation of proline and N-methylacetamide. These molecules serve as models to study the solvation of proteins. We monitor the orientational dynamics of partly deuterated water molecules (HDO) that are present at

  6. Quark chemistry: charmonium molecules

    International Nuclear Information System (INIS)

    De Rujula, A.; Jaffe, R.L.

    1977-01-01

    The theoretical and experimental evidence for two quark-two antiquark hadrons is reviewed. Concentration is placed on predictions for S-wave ''charmonium molecules,'' built of a c anti c charmonium pair and a light quark-antiquark pair. Their spectrum and quantum numbers are predicted and an estimate of their decay couplings and their prediction in monochromatic pion decays from charmonium resonances produced in e + e - -annihilation is given. Some S-wave charmonium resonances should be detectable in these decays, but typical branching ratios are only at the 1% level. 19 references

  7. Ultra-cold molecule production

    International Nuclear Information System (INIS)

    Ramirez-Serrano, Jamie; Chandler, David W.; Strecker, Kevin; Rahn, Larry A.

    2005-01-01

    The production of Ultra-cold molecules is a goal of many laboratories through out the world. Here we are pursuing a unique technique that utilizes the kinematics of atomic and molecular collisions to achieve the goal of producing substantial numbers of sub Kelvin molecules confined in a trap. Here a trap is defined as an apparatus that spatially localizes, in a known location in the laboratory, a sample of molecules whose temperature is below one degree absolute Kelvin. Further, the storage time for the molecules must be sufficient to measure and possibly further cool the molecules. We utilize a technique unique to Sandia to form cold molecules from near mass degenerate collisions between atoms and molecules. This report describes the progress we have made using this novel technique and the further progress towards trapping molecules we have cooled

  8. Single-Molecule Stochastic Resonance

    Directory of Open Access Journals (Sweden)

    K. Hayashi

    2012-08-01

    Full Text Available Stochastic resonance (SR is a well-known phenomenon in dynamical systems. It consists of the amplification and optimization of the response of a system assisted by stochastic (random or probabilistic noise. Here we carry out the first experimental study of SR in single DNA hairpins which exhibit cooperatively transitions from folded to unfolded configurations under the action of an oscillating mechanical force applied with optical tweezers. By varying the frequency of the force oscillation, we investigate the folding and unfolding kinetics of DNA hairpins in a periodically driven bistable free-energy potential. We measure several SR quantifiers under varied conditions of the experimental setup such as trap stiffness and length of the molecular handles used for single-molecule manipulation. We find that a good quantifier of the SR is the signal-to-noise ratio (SNR of the spectral density of measured fluctuations in molecular extension of the DNA hairpins. The frequency dependence of the SNR exhibits a peak at a frequency value given by the resonance-matching condition. Finally, we carry out experiments on short hairpins that show how SR might be useful for enhancing the detection of conformational molecular transitions of low SNR.

  9. About the correlation between atomic charge fluctuations in a molecule

    International Nuclear Information System (INIS)

    Pitanga, P.; Giambiagi, M.S. de; Giambiagi, M.

    1987-01-01

    In this note, the features of the correlation between the electronic charge fluctuations of a pair of atoms within a molecule are analised. Through Schwarz's inequality for random operators in the Hilbert space, the softness of an atom in a molecule is related to its valence and to the softness of the other atoms. It is concluded that in the general case this correlation (from which in turn stems the chemical bond) in non-linear. (author) [pt

  10. Passing Current through Touching Molecules

    DEFF Research Database (Denmark)

    Schull, G.; Frederiksen, Thomas; Brandbyge, Mads

    2009-01-01

    The charge flow from a single C-60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While the contact conductance of a single molecule between two...

  11. Manipulating ultracold polar molecules with microwave radiation: The influence of hyperfine structure

    International Nuclear Information System (INIS)

    Aldegunde, J.; Hutson, Jeremy M.; Ran Hong

    2009-01-01

    We calculate the microwave spectra of ultracold 40 K 87 Rb alkali-metal dimers, including hyperfine interactions and in the presence of electric and magnetic fields. We show that microwave transitions may be used to transfer molecules between different hyperfine states, but only because of the presence of nuclear quadrupole interactions. Hyperfine splittings may also complicate the use of ultracold molecules for quantum computing. The spectrum of molecules oriented in electric fields may be simplified dramatically by applying a simultaneous magnetic field.

  12. Communication: Orientational self-ordering of spin-labeled cholesterol analogs in lipid bilayers in diluted conditions

    Energy Technology Data Exchange (ETDEWEB)

    Kardash, Maria E.; Dzuba, Sergei A., E-mail: dzuba@kinetics.nsc.ru [Voevodsky Institute of Chemical Kinetics and Combustion, 630090 Novosibirsk, Russia, and Novosibirsk State University, 630090 Novosibirsk (Russian Federation)

    2014-12-07

    Lipid-cholesterol interactions are responsible for different properties of biological membranes including those determining formation in the membrane of spatial inhomogeneities (lipid rafts). To get new information on these interactions, electron spin echo (ESE) spectroscopy, which is a pulsed version of electron paramagnetic resonance (EPR), was applied to study 3β-doxyl-5α-cholestane (DCh), a spin-labeled analog of cholesterol, in phospholipid bilayer consisted of equimolecular mixture of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine and 1,2-dioleoyl-sn-glycero-3-phosphocholine. DCh concentration in the bilayer was between 0.1 mol.% and 4 mol.%. For comparison, a reference system containing a spin-labeled 5-doxyl-stearic acid (5-DSA) instead of DCh was studied as well. The effects of “instantaneous diffusion” in ESE decay and in echo-detected (ED) EPR spectra were explored for both systems. The reference system showed good agreement with the theoretical prediction for the model of spin labels of randomly distributed orientations, but the DCh system demonstrated remarkably smaller effects. The results were explained by assuming that neighboring DCh molecules are oriented in a correlative way. However, this correlation does not imply the formation of clusters of cholesterol molecules, because conventional continuous wave EPR spectra did not show the typical broadening due to aggregation of spin labels and the observed ESE decay was not faster than in the reference system. So the obtained data evidence that cholesterol molecules at low concentrations in biological membranes can interact via large distances of several nanometers which results in their orientational self-ordering.

  13. Extending Single-Molecule Microscopy Using Optical Fourier Processing

    Science.gov (United States)

    2015-01-01

    This article surveys the recent application of optical Fourier processing to the long-established but still expanding field of single-molecule imaging and microscopy. A variety of single-molecule studies can benefit from the additional image information that can be obtained by modulating the Fourier, or pupil, plane of a widefield microscope. After briefly reviewing several current applications, we present a comprehensive and computationally efficient theoretical model for simulating single-molecule fluorescence as it propagates through an imaging system. Furthermore, we describe how phase/amplitude-modulating optics inserted in the imaging pathway may be modeled, especially at the Fourier plane. Finally, we discuss selected recent applications of Fourier processing methods to measure the orientation, depth, and rotational mobility of single fluorescent molecules. PMID:24745862

  14. Implementing Strategic Orientation

    Science.gov (United States)

    Fischer, Arthur K.; Brownback, Sarah

    2012-01-01

    An HRM case dealing with problems and issues of setting up orientation programs which align with corporate strategy. Discussion concerns how such a case can be used to exhibit the alignment between HRM and business strategy.

  15. FAMily-Oriented Support (FAMOS)

    DEFF Research Database (Denmark)

    Salem, Hanin; Johansen, Christoffer; Schmiegelow, Kjeld

    2017-01-01

    BACKGROUND: We developed and tested the feasibility of a manualized psychosocial intervention, FAMily-Oriented Support (FAMOS), a home-based psychosocial intervention for families of childhood cancer survivors. The aim of the intervention is to support families in adopting healthy strategies...... to cope with the psychological consequences of childhood cancer. The intervention is now being evaluated in a nationwide randomized controlled trial (RCT). METHODS AND DESIGN: FAMOS is based on principles of family systems therapy and cognitive behavioral therapy, and is delivered in six sessions at home...... satisfaction with the format, timing, and content of the intervention. CONCLUSION: The results indicate that the FAMOS intervention is feasible in terms of recruitment, retention, and acceptability. The effects of the intervention on post-traumatic stress, depression, anxiety, family functioning, and quality...

  16. Lanthanide single molecule magnets

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Jinkui; Zhang, Peng [Chinese Academy of Sciences, Changchun (China). Changchun Inst. of Applied Chemistry

    2015-10-01

    This book begins by providing basic information on single-molecule magnets (SMMs), covering the magnetism of lanthanide, the characterization and relaxation dynamics of SMMs and advanced means of studying lanthanide SMMs. It then systematically introduces lanthanide SMMs ranging from mononuclear and dinuclear to polynuclear complexes, classifying them and highlighting those SMMs with high barrier and blocking temperatures - an approach that provides some very valuable indicators for the structural features needed to optimize the contribution of an Ising type spin to a molecular magnet. The final chapter presents some of the newest developments in the lanthanide SMM field, such as the design of multifunctional and stimuli-responsive magnetic materials as well as the anchoring and organization of the SMMs on surfaces. In addition, the crystal structure and magnetic data are clearly presented with a wealth of illustrations in each chapter, helping newcomers and experts alike to better grasp ongoing trends and explore new directions.

  17. Lanthanide single molecule magnets

    CERN Document Server

    Tang, Jinkui

    2015-01-01

    This book begins by providing basic information on single-molecule magnets (SMMs), covering the magnetism of lanthanide, the characterization and relaxation dynamics of SMMs, and advanced means of studying lanthanide SMMs. It then systematically introduces lanthanide SMMs ranging from mononuclear and dinuclear to polynuclear complexes, classifying them and highlighting those SMMs with high barrier and blocking temperatures – an approach that provides some very valuable indicators for the structural features needed to optimize the contribution of an Ising type spin to a molecular magnet. The final chapter presents some of the newest developments in the lanthanide SMM field, such as the design of multifunctional and stimuli-responsive magnetic materials as well as the anchoring and organization of the SMMs on surfaces. In addition, the crystal structure and magnetic data are clearly presented with a wealth of illustrations in each chapter, helping newcomers and experts alike to better grasp ongoing trends and...

  18. Molecules in the Spotlight

    Energy Technology Data Exchange (ETDEWEB)

    Cryan, James

    2010-01-26

    SLAC has just unveiled the world's first X-ray laser, the LCLS. This machine produces pulses of X-rays that are ten billion times brighter than those from conventional sources. One of the goals of this machine is to make movies of chemical reactions, including reactions necessary for life and reactions that might power new energy technologies. This public lecture will show the first results from the LCLS. As a first target, we have chosen nitrogen gas, the main component of the air we breathe. Using the unprecedented power of the LCLS X-rays as a blasting torch, we have created new forms of this molecule and with unique electronic arrangements. Please share with us the first insights from this new technology.

  19. Epitaxy-enabled vapor-liquid-solid growth of tin-doped indium oxide nanowires with controlled orientations

    KAUST Repository

    Shen, Youde; Turner, Stuart G.; Yang, Ping; Van Tendeloo, Gustaaf; Lebedev, Oleg I.; Wu, Tao

    2014-01-01

    challenges in reliably achieving these goals of orientation-controlled nanowire synthesis and assembly. Here we report that growth of planar, vertical and randomly oriented tin-doped indium oxide (ITO) nanowires can be realized on yttria-stabilized zirconia

  20. Magnetic field modification of ultracold molecule-molecule collisions

    International Nuclear Information System (INIS)

    Tscherbul, T V; Suleimanov, Yu V; Aquilanti, V; Krems, R V

    2009-01-01

    We present an accurate quantum mechanical study of molecule-molecule collisions in the presence of a magnetic field. The work focuses on the analysis of elastic scattering and spin relaxation in collisions of O 2 ( 3 Σ g - ) molecules at cold (∼0.1 K) and ultracold (∼10 -6 K) temperatures. Our calculations show that magnetic spin relaxation in molecule-molecule collisions is extremely efficient except at magnetic fields below 1 mT. The rate constant for spin relaxation at T=0.1 K and a magnetic field of 0.1 T is found to be as large as 6.1x10 -11 cm -3 s -1 . The magnetic field dependence of elastic and inelastic scattering cross sections at ultracold temperatures is dominated by a manifold of Feshbach resonances with the density of ∼100 resonances per Tesla for collisions of molecules in the absolute ground state. This suggests that the scattering length of ultracold molecules in the absolute ground state can be effectively tuned in a very wide range of magnetic fields. Our calculations demonstrate that the number and properties of the magnetic Feshbach resonances are dramatically different for molecules in the absolute ground and excited spin states. The density of Feshbach resonances for molecule-molecule scattering in the low-field-seeking Zeeman state is reduced by a factor of 10.

  1. Determination of collagen fibril structure and orientation in connective tissues by X-ray diffraction

    Science.gov (United States)

    Wilkinson, S. J.; Hukins, D. W. L.

    1999-08-01

    Elastic scattering of X-rays can provide the following information on the fibrous protein collagen: its molecular structure, the axial arrangement of rod-like collagen molecules in a fibril, the lateral arrangement of molecules within a fibril, and the orientation of fibrils within a biological tissue. The first part of the paper reviews the principles involved in deducing this information. The second part describes a new computer program for measuring the equatorial intensity distribution, that provides information on the lateral arrangement of molecules within a fibril, and the angular distribution of the equatorial peaks that provides information on the orientation of fibrils. Orientation of fibrils within a tissue is quantified by the orientation distribution function, g( φ), which represents the probability of finding a fibril oriented between φ and φ+ δφ. The application of the program is illustrated by measurement of g( φ) for the collagen fibrils in demineralised cortical bone from cow tibia.

  2. Anisotropy in highly charged ion induced molecule fragmentation

    International Nuclear Information System (INIS)

    Juhasz, Z.; Sulik, B.; Fremont, F.; Chesnel, J.Y.; Hajaji, A.

    2006-01-01

    Complete text of publication follows. Studying fragmentation processes of biologically relevant molecules due to highly charged ion impact is important to understand radiation damage in biological tissues. Energy spectra of the charged molecule fragments may reveal the different fragmentation patterns meanwhile the angular distributions of the fragments characterize the dependence of fragmentation probability on the initial orientation of the molecule. The research to explore the angular distribution of the molecule fragments has only recently been started[1]. In 2006 we performed measurements at ARIBE facility at GANIL, Caen (France), in order to investigate orientation effects in molecule fragmentation. Fragmentation of H 2 O, C 6 H 6 and CH 4 , which represent different level of symmetry, have been studied by 60 keV N 6+ ion impact. Energy spectra of the charged fragments at different observation angles have been taken. As our example spectra show the different protonic peaks can be attributed to different fragmentation processes. Significant anisotropy can be seen in the different processes. The strongest evidence for the anisotropy can be seen in the spectra of C 6 H 6 , where the spectra appear isotropic in almost the whole observed energy range except one peak, which has a strong angular dependence and is maximal around 90 deg. (author)

  3. Single-Molecule Interfacial Electron Transfer

    Energy Technology Data Exchange (ETDEWEB)

    Ho, Wilson [Univ. of California, Irvine, CA (United States)

    2018-02-03

    Interfacial electron transfer (ET) plays an important role in many chemical and biological processes. Specifically, interfacial ET in TiO2-based systems is important to solar energy technology, catalysis, and environmental remediation technology. However, the microscopic mechanism of interfacial ET is not well understood with regard to atomic surface structure, molecular structure, bonding, orientation, and motion. In this project, we used two complementary methodologies; single-molecule fluorescence spectroscopy, and scanning-tunneling microscopy and spectroscopy (STM and STS) to address this scientific need. The goal of this project was to integrate these techniques and measure the molecular dependence of ET between adsorbed molecules and TiO2 semiconductor surfaces and the ET induced reactions such as the splitting of water. The scanning probe techniques, STM and STS, are capable of providing the highest spatial resolution but not easily time-resolved data. Single-molecule fluorescence spectroscopy is capable of good time resolution but requires further development to match the spatial resolution of the STM. The integrated approach involving Peter Lu at Bowling Green State University (BGSU) and Wilson Ho at the University of California, Irvine (UC Irvine) produced methods for time and spatially resolved chemical imaging of interfacial electron transfer dynamics and photocatalytic reactions. An integral aspect of the joint research was a significant exchange of graduate students to work at the two institutions. This project bridged complementary approaches to investigate a set of common problems by working with the same molecules on a variety of solid surfaces, but using appropriate techniques to probe under ambient (BGSU) and ultrahigh vacuum (UCI) conditions. The molecular level understanding of the fundamental interfacial electron transfer processes obtained in this joint project will be important for developing efficient light harvesting

  4. Use of a fermented dairy probiotic drink containing Lactobacillus casei (DN-114 001) to decrease the rate of illness in kids: the DRINK study. A patient-oriented, double-blind, cluster-randomized, placebo-controlled, clinical trial.

    Science.gov (United States)

    Merenstein, D; Murphy, M; Fokar, A; Hernandez, R K; Park, H; Nsouli, H; Sanders, M E; Davis, B A; Niborski, V; Tondu, F; Shara, N M

    2010-07-01

    To evaluate whether a fermented dairy drink containing the probiotic strain Lactobacillus casei DN-114 001 could reduce the incidence of common infectious diseases (CIDs) and the change of behavior because of illness in children. We conducted a double-blinded, randomized, placebo-controlled allocation concealment clinical trial in the Washington, DC metropolitan area. Participants were 638 children 3-6 years old in daycare/schools. The intervention was a fermented dairy drink containing a specific probiotic strain or matching placebo with no live cultures for 90 consecutive days. Two primary outcomes were assessed: incidence of CIDs and change of behavior because of illness (both assessed by parental report). The rate of change of behavior because of illness was similar among active and control groups. However, the incidence rate for CIDs in the active group (0.0782) is 19% lower than that of the control group (0.0986) (incidence rate ratio=0.81, 95% CI: 0.65, 099) P=0.046. Daily intake of a fermented dairy drink containing the probiotic strain L. casei DN-114 001 showed some promise in reducing overall incidence of illness, but was primarily driven by gastrointestinal infections and there were no differences in change of behavior.

  5. Vibrationally induced inversion of photoelectron forward-backward asymmetry in chiral molecule photoionization by circularly polarized light

    Science.gov (United States)

    Garcia, Gustavo A.; Nahon, Laurent; Daly, Steven; Powis, Ivan

    2013-01-01

    Electron–nuclei coupling accompanying excitation and relaxation processes is a fascinating phenomenon in molecular dynamics. A striking and unexpected example of such coupling is presented here in the context of photoelectron circular dichroism measurements on randomly oriented, chiral methyloxirane molecules, unaffected by any continuum resonance. Here, we report that the forward-backward asymmetry in the electron angular distribution, with respect to the photon axis, which is associated with photoelectron circular dichroism can surprisingly reverse direction according to the ion vibrational mode excited. This vibrational dependence represents a clear breakdown of the usual Franck–Condon assumption, ascribed to the enhanced sensitivity of photoelectron circular dichroism (compared with other observables like cross-sections or the conventional anisotropy parameter-β) to the scattering phase off the chiral molecular potential, inducing a dependence on the nuclear geometry sampled in the photoionization process. Important consequences for the interpretation of such dichroism measurements within analytical contexts are discussed. PMID:23828557

  6. Nondipole effects in the angular distribution of photoelectrons from the C K shell of the CO molecule

    International Nuclear Information System (INIS)

    Hosaka, K.; Teramoto, T.; Adachi, J.; Yagishita, A.; Golovin, A. V.; Takahashi, M.; Watanabe, N.; Jahnke, T.; Weber, Th.; Schoeffler, M.; Schmidt, L.; Jagutzki, O.; Schmidt-Boecking, H.; Doerner, R.; Osipov, T.; Prior, M. H.; Landers, A. L.; Semenov, S. K.; Cherepkov, N. A.

    2006-01-01

    Measurements and calculations of a contribution of the nondipole terms in the angular distribution of photoelectrons from the C K shell of randomly oriented CO molecules are reported. In two sets of measurements, the angular distribution in the plane containing the photon polarization and the photon momentum vectors of linearly polarized radiation and the full three-dimensional photoelectron momentum distribution after absorption of circularly polarized light have been measured. Calculations have been performed in the relaxed core Hartree-Fock approximation with a fractional charge. Both theory and experiment show that the nondipole terms are very small in the photon energy region from the ionization threshold of the K shell up to about 70 eV above it

  7. Simple kinetic theory model of reactive collisions. IV. Laboratory fixed orientational cross sections

    International Nuclear Information System (INIS)

    Evans, G.T.

    1987-01-01

    The differential orientational cross section, obtainable from molecular beam experiments on aligned molecules, is calculated using the line-of-normals model for reactive collisions involving hard convex bodies. By means of kinetic theory methods, the dependence of the cross section on the angle of attack γ 0 is expressed in a Legendre function expansion. Each of the Legendre expansion coefficients is given by an integral over the molecule-fixed cross section and functions of the orientation dependent threshold energy

  8. A Brief Introduction to Single-Molecule Fluorescence Methods.

    Science.gov (United States)

    van den Wildenberg, Siet M J L; Prevo, Bram; Peterman, Erwin J G

    2018-01-01

    One of the more popular single-molecule approaches in biological science is single-molecule fluorescence microscopy, which will be the subject of the following section of this volume. Fluorescence methods provide the sensitivity required to study biology on the single-molecule level, but they also allow access to useful measurable parameters on time and length scales relevant for the biomolecular world. Before several detailed experimental approaches will be addressed, we will first give a general overview of single-molecule fluorescence microscopy. We start with discussing the phenomenon of fluorescence in general and the history of single-molecule fluorescence microscopy. Next, we will review fluorescent probes in more detail and the equipment required to visualize them on the single-molecule level. We will end with a description of parameters measurable with such approaches, ranging from protein counting and tracking, single-molecule localization super-resolution microscopy, to distance measurements with Förster Resonance Energy Transfer and orientation measurements with fluorescence polarization.

  9. Random sequential adsorption of cubes

    Science.gov (United States)

    Cieśla, Michał; Kubala, Piotr

    2018-01-01

    Random packings built of cubes are studied numerically using a random sequential adsorption algorithm. To compare the obtained results with previous reports, three different models of cube orientation sampling were used. Also, three different cube-cube intersection algorithms were tested to find the most efficient one. The study focuses on the mean saturated packing fraction as well as kinetics of packing growth. Microstructural properties of packings were analyzed using density autocorrelation function.

  10. Concerted orientation induced unidirectional water transport through nanochannels.

    Science.gov (United States)

    Wan, Rongzheng; Lu, Hangjun; Li, Jinyuan; Bao, Jingdong; Hu, Jun; Fang, Haiping

    2009-11-14

    The dynamics of water inside nanochannels is of great importance for biological activities as well as for the design of molecular sensors, devices, and machines, particularly for sea water desalination. When confined in specially sized nanochannels, water molecules form a single-file structure with concerted dipole orientations, which collectively flip between the directions along and against the nanotube axis. In this paper, by using molecular dynamics simulations, we observed a net flux along the dipole-orientation without any application of an external electric field or external pressure difference during the time period of the particular concerted dipole orientations of the molecules along or against the nanotube axis. We found that this unique special-directional water transportation resulted from the asymmetric potential of water-water interaction along the nanochannel, which originated from the concerted dipole orientation of the water molecules that breaks the symmetry of water orientation distribution along the channel within a finite time period. This finding suggests a new mechanism for achieving high-flux water transportation, which may be useful for nanotechnology and biological applications.

  11. Electron-excited molecule interactions

    International Nuclear Information System (INIS)

    Christophorou, L.G.; Tennessee Univ., Knoxville, TN

    1991-01-01

    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10 6 to 10 7 times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs

  12. Random walk on random walks

    NARCIS (Netherlands)

    Hilário, M.; Hollander, den W.Th.F.; Sidoravicius, V.; Soares dos Santos, R.; Teixeira, A.

    2014-01-01

    In this paper we study a random walk in a one-dimensional dynamic random environment consisting of a collection of independent particles performing simple symmetric random walks in a Poisson equilibrium with density ¿¿(0,8). At each step the random walk performs a nearest-neighbour jump, moving to

  13. Structure of C60: Partial orientational order in the room-temperature modification of C60

    International Nuclear Information System (INIS)

    Buergi, H.B.; Restori, R.; Schwarzenbach, D.

    1993-01-01

    Using published synchrotron X-ray data, the room-temperature scattering density distribution of pure C 60 has been parametrized in terms of a combination of eight oriented symmetry-related images of the molecule, and of a freely spinning molecule. Corresponding populations are 61 and 39%. The oriented part of the model is obtained, in good approximation, by imposing m anti 3m symmetry on the energetically more favourable major orientation in the low-temperature structure of C 60 . The model was refined using angle restraints to impose the icosahedral molecular symmetry and displacement-factor restraints to restrict thermal movements to rigid-body translations and librations. Translational displacement factors are in the range 0.017-0.023 A 2 . The orientational probability density distribution obtained from the model shows maxima for C 60 orientations possessing anti 3m crystallographic site symmetry. It is also relatively large for the C 60 orientations with cubic site symmetry m anti 3. The smallest energy barrier for reorientation between different anti 3m orientations via an m anti 3 orientation appears to be less than 2 kJ mol -1 . On average, 75% of the intermolecular contacts of the oriented molecules are longer than those observed in the low-temperature structure, the other 25% are less favourable. The second orientation of C 60 found in the low-temperature structure could not be identified at room temperature. (orig.)

  14. Organic Molecules in Meteorites

    Science.gov (United States)

    Martins, Zita

    2015-08-01

    Carbonaceous meteorites are primitive samples from the asteroid belt, containing 3-5wt% organic carbon. The exogenous delivery of organic matter by carbonaceous meteorites may have contributed to the organic inventory of the early Earth. The majority (>70%) of the meteoritic organic material consist of insoluble organic matter (IOM) [1]. The remaining meteoritic organic material (meteorites contain soluble organic molecules with different abundances and distributions, which may reflect the extension of aqueous alteration or thermal metamorphism on the meteorite parent bodies. Extensive aqueous alteration on the meteorite parent body may result on 1) the decomposition of α-amino acids [5, 6]; 2) synthesis of β- and γ-amino acids [2, 6-9]; 3) higher relative abundances of alkylated polycyclic aromatic hydrocarbons (PAHs) [6, 10]; and 4) higher L-enantiomer excess (Lee) value of isovaline [6, 11, 12].The soluble organic content of carbonaceous meteorites may also have a contribution from Fischer-Tropsch/Haber-Bosch type gas-grain reactions after the meteorite parent body cooled to lower temperatures [13, 14].The analysis of the abundances and distribution of the organic molecules present in meteorites helps to determine the physical and chemical conditions of the early solar system, and the prebiotic organic compounds available on the early Earth.[1] Cody and Alexander (2005) GCA 69, 1085. [2] Cronin and Chang (1993) in: The Chemistry of Life’s Origin. pp. 209-258. [3] Martins and Sephton (2009) in: Amino acids, peptides and proteins in organic chemistry. pp. 1-42. [4] Martins (2011) Elements 7, 35. [5] Botta et al. (2007) MAPS 42, 81. [6] Martins et al. (2015) MAPS, in press. [7] Cooper and Cronin (1995) GCA 59, 1003. [8] Glavin et al. (2006) MAPS. 41, 889. [9] Glavin et al. (2011) MAPS 45, 1948. [10] Elsila et al. (2005) GCA 5, 1349. [11] Glavin and Dworkin (2009) PNAS 106, 5487. [12] Pizzarello et al. (2003) GCA 67, 1589. [13] Chan et al. (2012) MAPS. 47, 1502

  15. Tunnelling of a molecule

    International Nuclear Information System (INIS)

    Jarvis, P.D.; Bulte, D.P.

    1998-01-01

    A quantum-mechanical description of tunnelling is presented for a one-dimensional system with internal oscillator degrees of freedom. The 'charged diatomic molecule' is frustrated on encountering a barrier potential by its centre of charge not being coincident with its centre of mass, resulting in transitions amongst internal states. In an adiabatic limit, the tunnelling of semiclassical coherent-like oscillator states is shown to exhibit the Hartman and Bueuttiker-Landauer times t H and t BL , with the time dependence of the coherent state parameter for the tunnelled state given by α(t) = α e -iω(t+Δt) , Δt = t H - it BL . A perturbation formalism is developed, whereby the exact transfer matrix can be expanded to any desired accuracy in a suitable limit. An 'intrinsic' time, based on the oscillator transition rate during tunnelling, transmission or reflection, is introduced. In simple situations the resulting intrinsic tunnelling time is shown to vanish to lowest order. In the general case a particular (nonzero) parametrisation is inferred, and its properties discussed in comparison with the literature on tunnelling times for both wavepackets and internal clocks. Copyright (1998) CSIRO Australia

  16. Single molecule tracking

    Science.gov (United States)

    Shera, E. Brooks

    1988-01-01

    A detection system is provided for identifying individual particles or molecules having characteristic emission in a flow train of the particles in a flow cell. A position sensitive sensor is located adjacent the flow cell in a position effective to detect the emissions from the particles within the flow cell and to assign spatial and temporal coordinates for the detected emissions. A computer is then enabled to predict spatial and temporal coordinates for the particle in the flow train as a function of a first detected emission. Comparison hardware or software then compares subsequent detected spatial and temporal coordinates with the predicted spatial and temporal coordinates to determine whether subsequently detected emissions originate from a particle in the train of particles. In one embodiment, the particles include fluorescent dyes which are excited to fluoresce a spectrum characteristic of the particular particle. Photones are emitted adjacent at least one microchannel plate sensor to enable spatial and temporal coordinates to be assigned. The effect of comparing detected coordinates with predicted coordinates is to define a moving sample volume which effectively precludes the effects of background emissions.

  17. Oriental upper blepharoplasty.

    Science.gov (United States)

    Weng, Chau-Jin

    2009-02-01

    Aesthetic surgery of the upper eyelids is a very common procedure performed in cosmetic practices around the world. The word blepharoplasty, however, has a different meaning in Asia than it does elsewhere. Orientals have different periorbital anatomic characteristics, their motivations for seeking eyelid treatment are different, and operative techniques have been adapted consequently. There are also many eyelid shapes among Orientals, mostly with regard to the presence and location of the supratarsal fold and/or presence of an epicanthal fold. The surgeon must therefore master a range of surgical procedures to treat these variations adequately. It is critical to know the indications for each blepharoplasty technique as well as their complications to select the right surgery and avoid unfavorable results. Epicanthoplasty performed on the right patient can greatly improve aesthetic results while retaining ethnic characteristics. This article will discuss Oriental eyelid characteristics, preoperative patient assessment, commonly used corrective techniques for the "double-eyelid" creation, and complications and how to avoid them.

  18. Future-Oriented LCA

    DEFF Research Database (Denmark)

    Olsen, Stig Irving; Borup, Mads; Andersen, Per Dannemand

    2018-01-01

    LCA is often applied for decision-making that concerns actions reaching near or far into the future. However, traditional life cycle assessment methodology must be adjusted for the prospective and change-oriented purposes, but no standardised way of doing this has emerged yet. In this chapter some...... challenges are described and some learnings are derived. Many of the future-oriented LCAs published so far perform relatively short-term prediction of simple comparisons. But for more long-term time horizons foresight methods can be of help. Scenarios established by qualified experts about future...... technological and economic developments are indispensable in future technology assessments. The uncertainties in future-oriented LCAs are to a large extent qualitative and it is important to emphasise that LCA of future technologies will provide a set of answers and not ‘the’ answer....

  19. Cultural Orientation and Interdisciplinarity

    DEFF Research Database (Denmark)

    Nielsen, Sofie Søndergaard

    2004-01-01

    I begin the article with an account of the background to the German debate on ‘Literaturwissenschaft als Kulturwissenschaft’, including the introduction of the concept of ’cultural orientation’ as a strategy for achieving interdisciplinarity. This is followed by a consideration of the discussion ...... of the object of literary studies as a way of defining the disciplinarity or identity of literary studies. Finally I summarize some of the characteristics of culturally orientated literary studies.......I begin the article with an account of the background to the German debate on ‘Literaturwissenschaft als Kulturwissenschaft’, including the introduction of the concept of ’cultural orientation’ as a strategy for achieving interdisciplinarity. This is followed by a consideration of the discussion...

  20. Measuring market orientation: further evidence on Narver and Slater's three-component scale.

    Science.gov (United States)

    Chakrabarty, Subhra; Rogé, Joseph N

    2003-12-01

    A mail survey of a national random sample of 2,000 marketing managers was conducted. The data provided by 222 respondents were analyzed to assess the dimensionality of Narver and Slater's 15-item measure of market orientation. A confirmatory factor analysis, using LISREL 8.53, provided support for each of the separate dimensions of customer orientation, competitor orientation, and interfunctional coordination. However, a combined 3-factor model of market orientation was not supported. Directions for research are suggested.

  1. Age and Value Orientations

    Directory of Open Access Journals (Sweden)

    Asya Kh. Kukubayeva

    2013-01-01

    Full Text Available The present article deals with value orientations and their role in men’s lives, particularly, in young people’s lives. This notion was introduced by the American theoretical sociologist T. Parsons, one of the creators of modern theoretical sociology. The scientist made an attempt to construct the structural and analytical theory of social action, combining personal interests (needs and aims and situation, it takes place in. The issue of value orientations remains acute for psychology. Herein we have considered several most important works, relating to the considered issue. Age aspects of young people’s value orientations are of peculiar interest to us. When analyzing this phenomenon, one should take into consideration the psychological formations, inhere for a certain age. In fact every age has its unique structure, which may change when passing from one development stage to another. Basing on this fact, we’ve considered the values, depending on the age features of the youth, relying upon the works of the scientists, working with different categories of the youth, such as: teenagers, students, children of different nationalities. It is not surprising that most scientists have come to the conclusion that the chief role in value orientation belongs to a family, originates in relations with parents and teachers. The positive reinforcement to the future develops throughout life in accordance with a lifestyle of a family, society and political situation in a state.Life orientations as a type of value orientations show different types of young people’s preferences. Value structure of its consciousness has its own specific character, depending on the age peculiarities. The dynamics of the transition from one age to another is accompanied with the reappraisal of values, eventually, influencing the life strategy of the future generation

  2. A Study of Applications of Machine Learning Based Classification Methods for Virtual Screening of Lead Molecules.

    Science.gov (United States)

    Vyas, Renu; Bapat, Sanket; Jain, Esha; Tambe, Sanjeev S; Karthikeyan, Muthukumarasamy; Kulkarni, Bhaskar D

    2015-01-01

    The ligand-based virtual screening of combinatorial libraries employs a number of statistical modeling and machine learning methods. A comprehensive analysis of the application of these methods for the diversity oriented virtual screening of biological targets/drug classes is presented here. A number of classification models have been built using three types of inputs namely structure based descriptors, molecular fingerprints and therapeutic category for performing virtual screening. The activity and affinity descriptors of a set of inhibitors of four target classes DHFR, COX, LOX and NMDA have been utilized to train a total of six classifiers viz. Artificial Neural Network (ANN), k nearest neighbor (k-NN), Support Vector Machine (SVM), Naïve Bayes (NB), Decision Tree--(DT) and Random Forest--(RF). Among these classifiers, the ANN was found as the best classifier with an AUC of 0.9 irrespective of the target. New molecular fingerprints based on pharmacophore, toxicophore and chemophore (PTC), were used to build the ANN models for each dataset. A good accuracy of 87.27% was obtained using 296 chemophoric binary fingerprints for the COX-LOX inhibitors compared to pharmacophoric (67.82%) and toxicophoric (70.64%). The methodology was validated on the classical Ames mutagenecity dataset of 4337 molecules. To evaluate it further, selectivity and promiscuity of molecules from five drug classes viz. anti-anginal, anti-convulsant, anti-depressant, anti-arrhythmic and anti-diabetic were studied. The TPC fingerprints computed for each category were able to capture the drug-class specific features using the k-NN classifier. These models can be useful for selecting optimal molecules for drug design.

  3. Strong-field ionization of linear molecules by a bicircular laser field: Symmetry considerations

    Science.gov (United States)

    Gazibegović-Busuladžić, A.; Busuladžić, M.; Hasović, E.; Becker, W.; Milošević, D. B.

    2018-04-01

    Using the improved molecular strong-field approximation, we investigate (high-order) above-threshold ionization [(H)ATI] of various linear polyatomic molecules by a two-color laser field of frequencies r ω and s ω (with integer numbers r and s ) having coplanar counter-rotating circularly polarized components (a so-called bicircular field). Reflection and rotational symmetries for molecules aligned in the laser-field polarization plane, analyzed for diatomic homonuclear molecules in Phys. Rev. A 95, 033411 (2017), 10.1103/PhysRevA.95.033411, are now considered for diatomic heteronuclear molecules and symmetric and asymmetric linear triatomic molecules. There are additional rotational symmetries for (H)ATI spectra of symmetric linear molecules compared to (H)ATI spectra of the asymmetric ones. It is shown that these symmetries manifest themselves differently for r +s odd and r +s even. For example, HATI spectra for symmetric molecules with r +s even obey inversion symmetry. For ATI spectra of linear molecules, reflection symmetry appears only for certain molecular orientation angles ±90∘-j r 180∘/(r +s ) (j integer). For symmetric linear molecules, reflection symmetry appears also for the angles -j r 180∘/(r +s ) . For perpendicular orientation of molecules with respect to the laser-field polarization plane, the HATI spectra are very similar to those of the atomic targets, i.e., both spectra are characterized by the same type of the (r +s )-fold symmetry.

  4. Theoretical Investigations Regarding Single Molecules

    DEFF Research Database (Denmark)

    Pedersen, Kim Georg Lind

    Neoclassical Valence Bond Theory, Quantum Transport, Quantum Interference, Kondo Effect, and Electron Pumping. Trap a single organic molecule between two electrodes and apply a bias voltage across this "molecular junction". When electrons pass through the molecule, the different electron paths can...... interfere destructively or constructively. Destructive interference effects in electron transport could potentially improve thermo-electrics, organic logic circuits and energy harvesting. We have investigated destructive interference in off-resonant transport through organic molecules, and have found a set...

  5. Discrimination among individual Watson–Crick base pairs at the termini of single DNA hairpin molecules

    Science.gov (United States)

    Vercoutere, Wenonah A.; Winters-Hilt, Stephen; DeGuzman, Veronica S.; Deamer, David; Ridino, Sam E.; Rodgers, Joseph T.; Olsen, Hugh E.; Marziali, Andre; Akeson, Mark

    2003-01-01

    Nanoscale α-hemolysin pores can be used to analyze individual DNA or RNA molecules. Serial examination of hundreds to thousands of molecules per minute is possible using ionic current impedance as the measured property. In a recent report, we showed that a nanopore device coupled with machine learning algorithms could automatically discriminate among the four combinations of Watson–Crick base pairs and their orientations at the ends of individual DNA hairpin molecules. Here we use kinetic analysis to demonstrate that ionic current signatures caused by these hairpin molecules depend on the number of hydrogen bonds within the terminal base pair, stacking between the terminal base pair and its nearest neighbor, and 5′ versus 3′ orientation of the terminal bases independent of their nearest neighbors. This report constitutes evidence that single Watson–Crick base pairs can be identified within individual unmodified DNA hairpin molecules based on their dynamic behavior in a nanoscale pore. PMID:12582251

  6. Object-oriented communications

    International Nuclear Information System (INIS)

    Chapman, L.J.

    1989-01-01

    OOC is a high-level communications protocol based on the object-oriented paradigm. OOC's syntax, semantics, and pragmatics balance simplicity and expressivity for controls environments. While natural languages are too complex, computer protocols are often insufficiently expressive. An object-oriented communications philosophy provides a base for building the necessary high-level communications primitives like I don't understand and the current value of X is K. OOC is sufficiently flexible to express data acquisition, control requests, alarm messages, and error messages in a straightforward generic way. It can be used in networks, for inter-task communication, and even for intra-task communication

  7. Biofuels: from microbes to molecules

    National Research Council Canada - National Science Library

    Lu, Xuefeng

    2014-01-01

    .... The production of different biofuel molecules including hydrogen, methane, ethanol, butanol, higher chain alcohols, isoprenoids and fatty acid derivatives, from genetically engineered microbes...

  8. Labelled molecules, modern research implements

    International Nuclear Information System (INIS)

    Pichat, L.; Langourieux, Y.

    1974-01-01

    Details of the synthesis of carbon 14- and tritium-labelled molecules are examined. Although the methods used are those of classical organic chemistry the preparation of carbon 14-labelled molecules differs in some respects, most noticeably in the use of 14 CO 2 which requires very special handling techniques. For the tritium labelling of organic molecules the methods are somewhat different, very often involving exchange reactions. The following are described in turn: the so-called Wilzbach exchange method; exchange by catalysis in solution; catalytic hydrogenation with tritium; reductions with borotritides. Some applications of labelled molecules in organic chemistry, biochemistry and pharmacology are listed [fr

  9. Molecular dynamics simulations on PGLa using NMR orientational constraints

    Energy Technology Data Exchange (ETDEWEB)

    Sternberg, Ulrich, E-mail: ulrich.sternberg@partner.kit.edu; Witter, Raiker [Tallinn University of Technology, Technomedicum (Estonia)

    2015-11-15

    NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

  10. Growing interstellar molecules with ion-molecule reactions

    International Nuclear Information System (INIS)

    Bohme, D.K.

    1989-01-01

    Laboratory measurements of gas-phase ion-molecule reactions continue to provide important insights into the chemistry of molecular growth in interstellar environments. It is also true that the measurements are becoming more demanding as larger molecules capture our interest. While some of these measurements are motivated by current developments in chemical models of interstellar environments or by new molecular observations by astronomers, others explore novel chemistry which can lead to predictions of new interstellar molecules. Here the author views the results of some recent measurements, taken in the Ion Chemistry Laboratory at York University with the SIFT technique, which address some of the current needs of modellers and observers and which also provide some new fundamental insight into molecular growth, particularly when it occurs in the presence of large molecules such as PAH molecules which are now thought to have a major influence on the chemistry of interstellar environments in which they are present

  11. Orientational order and dynamics of water in bulk and in aqueous solutions of uranyl ions

    International Nuclear Information System (INIS)

    Chopra, Manish; Choudhury, Niharendu

    2014-01-01

    Molecular dynamics simulations in canonical ensemble of aqueous solutions of uranyl nitrate and bulk water at ambient condition have been carried out to investigate orientational order and dynamics of water. The orientational distributions of water around a central water molecule in bulk water and around a uranyl ion in an aqueous uranyl solution have been calculated. Orientational dynamics of water in bulk and in aqueous uranyl nitrate solution have also been analysed. (author)

  12. Molecular orientation and electronic structure at organic heterojunction interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Shu [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Zhong, Jian Qiang; Wee, Andrew T.S. [Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); Chen, Wei, E-mail: phycw@nus.edu.sg [Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore (Singapore); Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore (Singapore); National University of Singapore (Suzhou) Research Institute, Suzhou (China)

    2015-10-01

    Highlights: • Molecular orientation at the organic heterojunction interfaces. • Energy level alignments at the organic heterojunction interfaces. • Gap-states mediated interfacial energy level alignment. - Abstract: Due to the highly anisotropic nature of π-conjugated molecules, the molecular orientation in organic thin films can significantly affect light absorption, charge transport, energy level alignment (ELA) and hence device performance. Synchrotron-based near-edge X-ray absorption fine structure (NEXAFS) spectroscopy represents a powerful technique for probing molecular orientation. The aim of this review paper is to provide a balanced assessment on the investigation of molecular orientation at the organic–organic heterojunction (OOH) interface by NEXAFS, as well as the gap-states mediated orientation dependent energy level alignment at OOH interfaces. We highlight recent progress in elucidating molecular orientation at OOH interfaces dominated by various interfacial interactions, gap-states controlled orientation dependent energy level alignments at OOH interfaces, and the manipulations of molecular orientation and ELA in OOH.

  13. Random magnetism

    International Nuclear Information System (INIS)

    Tahir-Kheli, R.A.

    1975-01-01

    A few simple problems relating to random magnetic systems are presented. Translational symmetry, only on the macroscopic scale, is assumed for these systems. A random set of parameters, on the microscopic scale, for the various regions of these systems is also assumed. A probability distribution for randomness is obeyed. Knowledge of the form of these probability distributions, is assumed in all cases [pt

  14. QUANTIFYING WILDLIFE ORIENTATION

    African Journals Online (AJOL)

    environment (P);. Attitudes expressed towards the natural environment (A);. Activity, or the involvement of a person in conservation actions in the broader sense {I). Different combinations of these functions give rise to four typologies of orientation. (Newgard et al., 1986) in the following way: TYPOLOGY. CHARACTERISTICS.

  15. Orientals and Orientalists

    DEFF Research Database (Denmark)

    Reade, Julian

    2004-01-01

    Reviews three books on archaeology. "Possessors and Possessed: Museums, Archaeology, and the Visualization of History in the Late Ottoman Empire," by Wendy M. K. Shaw; "Orientalism and Visual Culture: Imagining Mesapotamia in Nineteenth-Century Europe," by Frederick N. Bohrer; "Empires of the Pla......: Henry Rawlinson and the Lost Languages of Babylon," by Lesley Adkins....

  16. Management oriented process

    International Nuclear Information System (INIS)

    2004-01-01

    ANAV decided to implement process-oriented management by adopting the U. S. NEI (Nuclear Electric Industry) model. The article describes the initial phases of the project, its current status and future prospects. The project has been considered as an improvement in the areas of organization and human factors. Recently, IAEA standard drafts are including processes as an accepted management model. (Author)

  17. Aspect-Oriented Programming

    NARCIS (Netherlands)

    Lopes, C.; Bergmans, Lodewijk; Lopes, C.

    1999-01-01

    Aspect-oriented programming is a promising idea that can improve the quality of software by reduce the problem of code tangling and improving the separation of concerns. At ECOOP’97, the first AOP workshop brought together a number of researchers interested in aspectorientation. At ECOOP’98, during

  18. Managing Entrepreneurial Orientation

    NARCIS (Netherlands)

    S. van Doorn (Sebastiaan)

    2012-01-01

    textabstractIn this dissertation, we evaluate the roles senior management teams and individual middle managers play in realizing the performance benefits of entrepreneurial orientations. We investigate the role of senior management teams by focusing on a sample of 9.000 firms in the Netherlands. The

  19. Component-oriented programming

    NARCIS (Netherlands)

    Bosch, J; Szyperski, C; Weck, W; Buschmann, F; Buchmann, AP; Cilia, MA

    2003-01-01

    This report covers the eighth Workshop on Component-Oriented Programming (WCOP). WCOP has been affiliated with ECOOP since its inception in 1996. The report summarizes the contributions made by authors of accepted position papers as well as those made by all attendees of the workshop sessions.

  20. Enhanced Biosensor Platforms for Detecting the Atherosclerotic Biomarker VCAM1 Based on Bioconjugation with Uniformly Oriented VCAM1-Targeting Nanobodies

    Directory of Open Access Journals (Sweden)

    Duy Tien Ta

    2016-07-01

    Full Text Available Surface bioconjugation of biomolecules has gained enormous attention for developing advanced biomaterials including biosensors. While conventional immobilization (by physisorption or covalent couplings using the functional groups of the endogenous amino acids usually results in surfaces with low activity, reproducibility and reusability, the application of methods that allow for a covalent and uniformly oriented coupling can circumvent these limitations. In this study, the nanobody targeting Vascular Cell Adhesion Molecule-1 (NbVCAM1, an atherosclerotic biomarker, is engineered with a C-terminal alkyne function via Expressed Protein Ligation (EPL. Conjugation of this nanobody to azidified silicon wafers and Biacore™ C1 sensor chips is achieved via Copper(I-catalyzed azide-alkyne cycloaddition (CuAAC “click” chemistry to detect VCAM1 binding via ellipsometry and surface plasmon resonance (SPR, respectively. The resulting surfaces, covered with uniformly oriented nanobodies, clearly show an increased antigen binding affinity, sensitivity, detection limit, quantitation limit and reusability as compared to surfaces prepared by random conjugation. These findings demonstrate the added value of a combined EPL and CuAAC approach as it results in strong control over the surface orientation of the nanobodies and an improved detecting power of their targets—a must for the development of advanced miniaturized, multi-biomarker biosensor platforms.

  1. Magnetization reversal in single molecule magnets

    Science.gov (United States)

    Bokacheva, Louisa

    2002-09-01

    I have studied the magnetization reversal in single molecule magnets (SMMs). SMMs are Van der Waals crystals, consisting of identical molecules containing transition metal ions, with high spin and large uniaxial magnetic anisotropy. They can be considered as ensembles of identical, iso-oriented nanomagnets. At high temperature, these materials behave as superparamagnets and their magnetization reversal occurs by thermal activation. At low temperature they become blocked, and their magnetic relaxation occurs via thermally assisted tunneling or pure quantum tunneling through the anisotropy barrier. We have conducted detailed experimental studies of the magnetization reversal in SMM material Mn12-acetate (Mn12) with S = 10. Low temperature measurements were conducted using micro-Hall effect magnetometry. We performed hysteresis and relaxation studies as a function of temperature, transverse field, and magnetization state of the sample. We identified magnetic sublevels that dominate the tunneling at a given field, temperature and magnetization. We observed a crossover between thermally assisted and pure quantum tunneling. The form of this crossover depends on the magnitude and direction of the applied field. This crossover is abrupt (first-order) and occurs in a narrow temperature interval (tunneling mechanisms in Mn12.

  2. Enzyme Molecules in Solitary Confinement

    Directory of Open Access Journals (Sweden)

    Raphaela B. Liebherr

    2014-09-01

    Full Text Available Large arrays of homogeneous microwells each defining a femtoliter volume are a versatile platform for monitoring the substrate turnover of many individual enzyme molecules in parallel. The high degree of parallelization enables the analysis of a statistically representative enzyme population. Enclosing individual enzyme molecules in microwells does not require any surface immobilization step and enables the kinetic investigation of enzymes free in solution. This review describes various microwell array formats and explores their applications for the detection and investigation of single enzyme molecules. The development of new fabrication techniques and sensitive detection methods drives the field of single molecule enzymology. Here, we introduce recent progress in single enzyme molecule analysis in microwell arrays and discuss the challenges and opportunities.

  3. Organizing and addressing magnetic molecules.

    Science.gov (United States)

    Gatteschi, Dante; Cornia, Andrea; Mannini, Matteo; Sessoli, Roberta

    2009-04-20

    Magnetic molecules ranging from simple organic radicals to single-molecule magnets (SMMs) are intensively investigated for their potential applications in molecule-based information storage and processing. The goal of this Article is to review recent achievements in the organization of magnetic molecules on surfaces and in their individual probing and manipulation. We stress that the inherent fragility and redox sensitivity of most SMM complexes, combined with the noninnocent role played by the substrate, ask for a careful evaluation of the structural and electronic properties of deposited molecules going beyond routine methods for surface analysis. Detailed magnetic information can be directly obtained using X-ray magnetic circular dichroism or newly emerging scanning probe techniques with magnetic detection capabilities.

  4. Ion-Molecule Reaction Dynamics.

    Science.gov (United States)

    Meyer, Jennifer; Wester, Roland

    2017-05-05

    We review the recent advances in the investigation of the dynamics of ion-molecule reactions. During the past decade, the combination of single-collision experiments in crossed ion and neutral beams with the velocity map ion imaging detection technique has enabled a wealth of studies on ion-molecule reactions. These methods, in combination with chemical dynamics simulations, have uncovered new and unexpected reaction mechanisms, such as the roundabout mechanism and the subtle influence of the leaving group in anion-molecule nucleophilic substitution reactions. For this important class of reactions, as well as for many fundamental cation-molecule reactions, the information obtained with crossed-beam imaging is discussed. The first steps toward understanding micro-solvation of ion-molecule reaction dynamics are presented. We conclude with the presentation of several interesting directions for future research.

  5. Dynamical spin accumulation in large-spin magnetic molecules

    Science.gov (United States)

    Płomińska, Anna; Weymann, Ireneusz; Misiorny, Maciej

    2018-01-01

    The frequency-dependent transport through a nanodevice containing a large-spin magnetic molecule is studied theoretically in the Kondo regime. Specifically, the effect of magnetic anisotropy on dynamical spin accumulation is of primary interest. Such accumulation arises due to finite components of frequency-dependent conductance that are off diagonal in spin. Here, employing the Kubo formalism and the numerical renormalization group method, we demonstrate that the dynamical transport properties strongly depend on the relative orientation of spin moments in electrodes of the device, as well as on intrinsic parameters of the molecule. In particular, the effect of dynamical spin accumulation is found to be greatly affected by the type of magnetic anisotropy exhibited by the molecule, and it develops for frequencies corresponding to the Kondo temperature. For the parallel magnetic configuration of the device, the presence of dynamical spin accumulation is conditioned by the interplay of ferromagnetic-lead-induced exchange field and the Kondo correlations.

  6. Raman scattering mediated by neighboring molecules

    Science.gov (United States)

    Williams, Mathew D.; Bradshaw, David S.; Andrews, David L.

    2016-05-01

    Raman scattering is most commonly associated with a change in vibrational state within individual molecules, the corresponding frequency shift in the scattered light affording a key way of identifying material structures. In theories where both matter and light are treated quantum mechanically, the fundamental scattering process is represented as the concurrent annihilation of a photon from one radiation mode and creation of another in a different mode. Developing this quantum electrodynamical formulation, the focus of the present work is on the spectroscopic consequences of electrodynamic coupling between neighboring molecules or other kinds of optical center. To encompass these nanoscale interactions, through which the molecular states evolve under the dual influence of the input light and local fields, this work identifies and determines two major mechanisms for each of which different selection rules apply. The constituent optical centers are considered to be chemically different and held in a fixed orientation with respect to each other, either as two components of a larger molecule or a molecular assembly that can undergo free rotation in a fluid medium or as parts of a larger, solid material. The two centers are considered to be separated beyond wavefunction overlap but close enough together to fall within an optical near-field limit, which leads to high inverse power dependences on their local separation. In this investigation, individual centers undergo a Stokes transition, whilst each neighbor of a different species remains in its original electronic and vibrational state. Analogous principles are applicable for the anti-Stokes case. The analysis concludes by considering the experimental consequences of applying this spectroscopic interpretation to fluid media; explicitly, the selection rules and the impact of pressure on the radiant intensity of this process.

  7. Electron Impact Excitation-Ionization of Molecules

    Science.gov (United States)

    Ali, Esam Abobakr A.

    In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

  8. Raman scattering mediated by neighboring molecules

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Mathew D.; Bradshaw, David S.; Andrews, David L., E-mail: david.andrews@physics.org [School of Chemistry, University of East Anglia, Norwich NR4 7TJ (United Kingdom)

    2016-05-07

    Raman scattering is most commonly associated with a change in vibrational state within individual molecules, the corresponding frequency shift in the scattered light affording a key way of identifying material structures. In theories where both matter and light are treated quantum mechanically, the fundamental scattering process is represented as the concurrent annihilation of a photon from one radiation mode and creation of another in a different mode. Developing this quantum electrodynamical formulation, the focus of the present work is on the spectroscopic consequences of electrodynamic coupling between neighboring molecules or other kinds of optical center. To encompass these nanoscale interactions, through which the molecular states evolve under the dual influence of the input light and local fields, this work identifies and determines two major mechanisms for each of which different selection rules apply. The constituent optical centers are considered to be chemically different and held in a fixed orientation with respect to each other, either as two components of a larger molecule or a molecular assembly that can undergo free rotation in a fluid medium or as parts of a larger, solid material. The two centers are considered to be separated beyond wavefunction overlap but close enough together to fall within an optical near-field limit, which leads to high inverse power dependences on their local separation. In this investigation, individual centers undergo a Stokes transition, whilst each neighbor of a different species remains in its original electronic and vibrational state. Analogous principles are applicable for the anti-Stokes case. The analysis concludes by considering the experimental consequences of applying this spectroscopic interpretation to fluid media; explicitly, the selection rules and the impact of pressure on the radiant intensity of this process.

  9. Effects of orientation on Rey complex figure performance.

    Science.gov (United States)

    Ferraro, F Richard; Grossman, Jennifer; Bren, Amy; Hoverson, Allysa

    2002-10-01

    An experiment was performed that examined the impact of stimulus orientation on performance on the Rey complex figure. A total of 48 undergraduates (24 men, 24 women) were randomly assigned to one of four Rey figure orientation groups (0 degrees, 90 degrees, 180 degrees, and 270 degrees ). Participants followed standard procedures for the Rey figure, initially copying it in whatever orientation group they were assigned to. Next, all participants performed a 15-20 min lexical decision experiment, used as a filler task. Finally, and unbeknownest to them, participants were asked to recall as much of the figure as they could. As expected, results revealed a main effect of Task (F = 83.92, p orientation was not significant, nor did orientation interact with task (Fs .57). The results are important from an applied setting, especially if testing conditions are less than optimal and a fixed stimulus position is not possible (e.g., testing at the bedside).

  10. Randomized random walk on a random walk

    International Nuclear Information System (INIS)

    Lee, P.A.

    1983-06-01

    This paper discusses generalizations of the model introduced by Kehr and Kunter of the random walk of a particle on a one-dimensional chain which in turn has been constructed by a random walk procedure. The superimposed random walk is randomised in time according to the occurrences of a stochastic point process. The probability of finding the particle in a particular position at a certain instant is obtained explicitly in the transform domain. It is found that the asymptotic behaviour for large time of the mean-square displacement of the particle depends critically on the assumed structure of the basic random walk, giving a diffusion-like term for an asymmetric walk or a square root law if the walk is symmetric. Many results are obtained in closed form for the Poisson process case, and these agree with those given previously by Kehr and Kunter. (author)

  11. Laser-assisted molecular orientation in gaseous media: new possibilities and applications

    International Nuclear Information System (INIS)

    Zhdanov, Dmitry V; Zadkov, Victor N

    2009-01-01

    It was shown recently by us that an isotropic distribution of molecules in gaseous media can be drastically effected via their orientation-dependent selective excitation by a strong femtosecond multicomponent laser pulse. In the present paper, we analyze the specific effects accompanying the dynamical orientation of molecules driven this way. It is demonstrated that the peculiarities of the post-pulse transient angular distribution of molecules allow original proposals for the generation of pulsed terahertz radiation and also for the determination of the molecular rotational constants.

  12. Three-dimensional image reconstruction. I. Determination of pattern orientation

    International Nuclear Information System (INIS)

    Blankenbecler, Richard

    2004-01-01

    The problem of determining the Euler angles of a randomly oriented three-dimensional (3D) object from its 2D Fraunhofer diffraction patterns is discussed. This problem arises in the reconstruction of a positive semidefinite 3D object using oversampling techniques. In such a problem, the data consist of a measured set of magnitudes from 2D tomographic images of the object at several unknown orientations. After the orientation angles are determined, the object itself can then be reconstructed by a variety of methods using oversampling, the magnitude data from the 2D images, physical constraints on the image, and then iteration to determine the phases

  13. Value oriented strategic marketing

    Directory of Open Access Journals (Sweden)

    Milisavljević Momčilo

    2013-01-01

    Full Text Available Changes in today's business environment require companies to orient to strategic marketing. The company accepting strategic marketing has a proactive approach and focus on continuous review and reappraisal of existing and seeking new strategic business areas. Difficulties in achieving target profit and growth require turning marketing from the dominant viewpoint of the tangible product to creating superior value and developing relationships with customers. Value orientation implies gaining competitive advantage through continuous research and understanding of what value represents to the consumers and discovering new ways to meet their required values. Strategic marketing investment requires that the investment in the creation of values should be regularly reviewed in order to ensure a focus on customers with high profit potential and environmental value. This increases customer satisfaction and retention and long-term return on investment of companies.

  14. Flight calls and orientation

    DEFF Research Database (Denmark)

    Larsen, Ole Næsbye; Andersen, Bent Bach; Kropp, Wibke

    2008-01-01

    flight calls was simulated by sequential computer controlled activation of five loudspeakers placed in a linear array perpendicular to the bird's migration course. The bird responded to this stimulation by changing its migratory course in the direction of that of the ‘flying conspecifics' but after about......  In a pilot experiment a European Robin, Erithacus rubecula, expressing migratory restlessness with a stable orientation, was video filmed in the dark with an infrared camera and its directional migratory activity was recorded. The flight overhead of migrating conspecifics uttering nocturnal...... 30 minutes it drifted back to its original migration course. The results suggest that songbirds migrating alone at night can use the flight calls from conspecifics as additional cues for orientation and that they may compare this information with other cues to decide what course to keep....

  15. Single Molecule Electronics and Devices

    Science.gov (United States)

    Tsutsui, Makusu; Taniguchi, Masateru

    2012-01-01

    The manufacture of integrated circuits with single-molecule building blocks is a goal of molecular electronics. While research in the past has been limited to bulk experiments on self-assembled monolayers, advances in technology have now enabled us to fabricate single-molecule junctions. This has led to significant progress in understanding electron transport in molecular systems at the single-molecule level and the concomitant emergence of new device concepts. Here, we review recent developments in this field. We summarize the methods currently used to form metal-molecule-metal structures and some single-molecule techniques essential for characterizing molecular junctions such as inelastic electron tunnelling spectroscopy. We then highlight several important achievements, including demonstration of single-molecule diodes, transistors, and switches that make use of electrical, photo, and mechanical stimulation to control the electron transport. We also discuss intriguing issues to be addressed further in the future such as heat and thermoelectric transport in an individual molecule. PMID:22969345

  16. Cerro Largo South orientation

    International Nuclear Information System (INIS)

    Pradier, B.

    1982-01-01

    This work is about Cerro Largo South orientation. The site is located in the northeast of Uruguay in the south of Melo city, Department of Cerro Largo. The study was carried out in the young edge socket in the East side of a small valley. This metamorphic socket constituted by gneisses and crystalline limestone are in contact with upper carboniferous formations and basal deposits composed by sandstones and conglomerates

  17. Editorial: International Entrepreneurial Orientation

    OpenAIRE

    Krzysztof Wach

    2015-01-01

    In recent decades, both the theory of internationalisation of the firm and/or the theory of international business have developed. Recent developments in international business studies prove that entrepreneurial orientation (EO) emerges as one of the important potential factors contributing to the intensification of the processes of internationalisation of the firm (Etemad, 2015; Gupta & Gupta, 2015). It seems that international entrepreneurship (IE) has been flourishing. The general theory o...

  18. Club d'orientation

    CERN Multimedia

    Club d'orientation

    2014-01-01

    Courses d’orientation ce printemps Le Club d’orientation du CERN vous invite à venir découvrir la course d’orientation et vous propose, en partenariat avec d’autres clubs de la région, une dizaine de courses populaires. Celles-ci ont lieu les samedis après-midi, elles sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel, en promenade ou en course. Si vous êtes débutant vous pouvez profiter d’une petite initiation offerte par l’organisateur avant de vous lancer sur un parcours. Divers types de parcours sont à votre choix lors de chaque épreuve: facile court (2-3 km), facile moyen (3-5 km), technique court (3-4 km), technique moyen (4-5 km) et technique long (5-7 km). Les dates à retenir sont les suivantes pour la coupe genevoise de printemps: Samedi 22 mars: Apples (...

  19. Oriented immobilized anti-LDL antibody carrying poly(hydroxyethyl methacrylate) cryogel for cholesterol removal from human plasma

    International Nuclear Information System (INIS)

    Bereli, Nilay; Sener, Guelsu; Yavuz, Handan; Denizli, Adil

    2011-01-01

    Low density lipoprotein (LDL) cholesterol is a major ingredient of the plaque that collects in the coronary arteries and causes coronary heart diseases. Among the methods used for the extracorporeal elimination of LDL from intravasal volume, immunoaffinity technique using anti-LDL antibody as a ligand offers superior selectivity and specificity. Proper orientation of the immobilized antibody is the main issue in immunoaffinity techniques. In this study, anti-human β-lipoprotein antibody (anti-LDL antibody) molecules were immobilized and oriented through protein A onto poly(2-hydroxyethyl methacrylate) (PHEMA) cryogel in order to remove LDL from hypercholesterolemic human plasma. PHEMA cryogel was prepared by free radical polymerization initiated with N,N,N',N'-tetramethylene diamine (TEMED). PHEMA cryogel with a swelling degree of 8.89 g H 2 O/g and 67% macro-porosity was characterized by swelling studies, scanning electron microscope (SEM) and blood compatibility tests. All the clotting times were increased when compared with control plasma. The maximum immobilized anti-LDL antibody amount was 63.2 mg/g in the case of random antibody immobilization and 19.6 mg/g in the case of oriented antibody immobilization (protein A loading was 57.0 mg/g). Random and oriented anti-LDL antibody immobilized PHEMA cryogels adsorbed 111 and 129 mg LDL/g cryogel from hypercholesterolemic human plasma, respectively. Up to 80% of the adsorbed LDL was desorbed. The adsorption-desorption cycle was repeated 6 times using the same cryogel. There was no significant loss of LDL adsorption capacity. - Research highlights: → LDL cholesterol is a risk factor in the development of coronary heart diseases. → Antibodies against LDL are used for the selective extracorporeal removal of LDL. → Protein A is used for the oriented immobilization of anti LDL onto PHEMA cryogel. → PHEMA cryogels are biocompatible, exhibit a low pressure drop, lack diffusion resistance and viscous samples can be

  20. Oriented immobilized anti-LDL antibody carrying poly(hydroxyethyl methacrylate) cryogel for cholesterol removal from human plasma

    Energy Technology Data Exchange (ETDEWEB)

    Bereli, Nilay [Department of Chemistry, Hacettepe University, Beytepe, Ankara (Turkey); Sener, Guelsu [Nanotechnology and Nanomedicine Division, Hacettepe University, Ankara (Turkey); Yavuz, Handan, E-mail: handany@hacettepe.edu.tr [Department of Chemistry, Hacettepe University, Beytepe, Ankara (Turkey); Denizli, Adil [Department of Chemistry, Hacettepe University, Beytepe, Ankara (Turkey)

    2011-07-20

    Low density lipoprotein (LDL) cholesterol is a major ingredient of the plaque that collects in the coronary arteries and causes coronary heart diseases. Among the methods used for the extracorporeal elimination of LDL from intravasal volume, immunoaffinity technique using anti-LDL antibody as a ligand offers superior selectivity and specificity. Proper orientation of the immobilized antibody is the main issue in immunoaffinity techniques. In this study, anti-human {beta}-lipoprotein antibody (anti-LDL antibody) molecules were immobilized and oriented through protein A onto poly(2-hydroxyethyl methacrylate) (PHEMA) cryogel in order to remove LDL from hypercholesterolemic human plasma. PHEMA cryogel was prepared by free radical polymerization initiated with N,N,N',N'-tetramethylene diamine (TEMED). PHEMA cryogel with a swelling degree of 8.89 g H{sub 2}O/g and 67% macro-porosity was characterized by swelling studies, scanning electron microscope (SEM) and blood compatibility tests. All the clotting times were increased when compared with control plasma. The maximum immobilized anti-LDL antibody amount was 63.2 mg/g in the case of random antibody immobilization and 19.6 mg/g in the case of oriented antibody immobilization (protein A loading was 57.0 mg/g). Random and oriented anti-LDL antibody immobilized PHEMA cryogels adsorbed 111 and 129 mg LDL/g cryogel from hypercholesterolemic human plasma, respectively. Up to 80% of the adsorbed LDL was desorbed. The adsorption-desorption cycle was repeated 6 times using the same cryogel. There was no significant loss of LDL adsorption capacity. - Research highlights: {yields} LDL cholesterol is a risk factor in the development of coronary heart diseases. {yields} Antibodies against LDL are used for the selective extracorporeal removal of LDL. {yields} Protein A is used for the oriented immobilization of anti LDL onto PHEMA cryogel. {yields} PHEMA cryogels are biocompatible, exhibit a low pressure drop, lack diffusion

  1. Biomimetic processing of oriented crystalline ceramic layers

    Energy Technology Data Exchange (ETDEWEB)

    Cesarano, J.; Shelnutt, J.A.

    1997-10-01

    The aim of this project was to develop the capabilities for Sandia to fabricate self assembled Langmuir-Blodgett (LB) films of various materials and to exploit their two-dimensional crystalline structure to promote the growth of oriented thin films of inorganic materials at room temperature. This includes the design and synthesis of Langmuir-active (amphiphilic) organic molecules with end groups offering high nucleation potential for various ceramics. A longer range goal is that of understanding the underlying principles, making it feasible to use the techniques presented in this report to fabricate unique oriented films of various materials for electronic, sensor, and membrane applications. Therefore, whenever possible, work completed in this report was completed with the intention of addressing the fundamental phenomena underlying the growth of crystalline, inorganic films on template layers of highly organized organic molecules. This problem was inspired by biological processes, which often produce exquisitely engineered structures via templated growth on polymeric layers. Seashells, for example, exhibit great toughness owing to their fine brick-and-mortar structure that results from templated growth of calcium carbonate on top of layers of ordered organic proteins. A key goal in this work, therefore, is to demonstrate a positive correlation between the order and orientation of the template layer and that of the crystalline ceramic material grown upon it. The work completed was comprised of several parallel efforts that encompassed the entire spectrum of biomimetic growth from solution. Studies were completed on seashells and the mechanisms of growth for calcium carbonate. Studies were completed on the characterization of LB films and the capability developed for the in-house fabrication of these films. Standard films of fatty acids were studied as well as novel polypeptides and porphyrins that were synthesized.

  2. Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four "Black Box" Methods

    DEFF Research Database (Denmark)

    Dalskov, Erik K.; Sauer, Stephan P. A.

    1998-01-01

    Molecular static and dynamic polarizabilities for thirteen small molecules have been calculated using four "black box" ab initio methods, the random phase approximation, RPA, the second-order polarization propagator approximation, SOPPA, the second-order polarization propagator approximation...

  3. Theoretical calculation of fully differential cross sections for electron-impact ionization of hydrogen molecules

    International Nuclear Information System (INIS)

    Gao Junfang; Madison, D H; Peacher, J L

    2006-01-01

    We have recently proposed the orientation averaged molecular orbital (OAMO) approximation for calculating fully differential cross sections (FDCS) for electron-impact ionization of molecules averaged over all molecular orientations. Orientation averaged FDCS were calculated for electron-impact ionization of nitrogen molecules using the distorted wave impulse approximation (DWIA) and the molecular three-body distorted wave (M3DW) approximation. In this paper, we use the same methods to examine the FDCS for ionization of hydrogen molecules. It is found that the DWIA yields reasonable results for high-energy incident electrons. While the DWIA breaks down for low-energy electrons, the M3DW gives reasonable results down to incident-electron energies around 35 eV

  4. Evaluation of trauma service orientation.

    Science.gov (United States)

    Schott, Eric

    2010-02-01

    Orientation of residents to clinical services may be criticized as cumbersome, dull, and simplytoo much information. With the mandated resident-hour restrictions, the question arose: Do residents perceive the orientation to our trauma service as worthwhile? Residents attend a standardized orientation lecture on the first day of the rotation. Three weeks later, an eight-item, five-point Likert-scale survey is distributed to assess the residents' perceptions of the value of the orientation. Responses to each item were examined. Fifty-four (92%) of the residents completed the questionnaire between September 2005 and August 2006. Most indicated that orientation was helpful (85%), the Trauma Resuscitation DVD was informative (82%), the review of procedures was helpful (82%), and the instructor's knowledge was adequate (94%). Most (92%) disagreed with the statement that orientation should not be offered. Careful attention to orientation content and format is important to the perception that the orientation is worthwhile.

  5. The effects of market orientation

    OpenAIRE

    Sandvik, Kåre

    1998-01-01

    This research is designed to accomplish three goals. The first goal is to revisit the market orientation construct in order to define the different facets of it. A review of the market orientation literature is made to assess and synthesize the stock of accumulated knowledge regarding the market orientation construct. The second goal of the research is to develop a theory of the effects ofmarket orientation. Using the literature concerning resource-based theory and organization...

  6. Spin tunneling in magnetic molecules

    Science.gov (United States)

    Kececioglu, Ersin

    In this thesis, we will focus on spin tunneling in a family of systems called magnetic molecules such as Fe8 and Mn12. This is comparatively new, in relation to other tunneling problems. Many issues are not completely solved and/or understood yet. The magnetic molecule Fe 8 has been observed to have a rich pattern of degeneracies in its magnetic spectrum. We focus on these degeneracies from several points of view. We start with the simplest anisotropy Hamiltonian to describe the Fe 8 molecule and extend our discussion to include higher order anisotropy terms. We give analytical expressions as much as we can, for the degeneracies in the semi-classical limit in both cases. We reintroduce jump instantons to the instanton formalism. Finally, we discuss the effect of the environment on the molecule. Our results, for all different models and techniques, agree well with both experimental and numerical results.

  7. Experimental decoherence in molecule interferometry

    International Nuclear Information System (INIS)

    Hackermueller, L.; Hornberger, K.; Stibor, A.; Zeilinger, A.; Arndt, M.; Kiesewetter, G.

    2005-01-01

    Full text: We present three mechanisms of decoherence that occur quite naturally in matter wave interferometer with large molecules. One way molecules can lose coherence is through collision with background gas particles. We observe a loss of contrast with increasing background pressure for various types of gases. We can understand this phenomenon quantitatively with a new model for collisional decoherence which corrects older models by a factor of 2 π;. The second experiment studies the thermal emission of photons related to the high internal energy of the interfering molecules. When sufficiently many or sufficiently short photons are emitted inside the interferometer, the fringe contrast is lost. We can continuously vary the temperature of the molecules and compare the loss of contrast with a model based on decoherence theory. Again we find good quantitative agreement. A third mechanism that influences our interference pattern is dephasing due to vibrations of the interference gratings. By adding additional vibrations we study this effect in more detail. (author)

  8. Moral Orientation, Gender, and Salary.

    Science.gov (United States)

    Manning, Roger W.

    A study examined the relationship among gender, moral orientation, and pay. Although the participants were about equal in terms of gender, 48 males and 53 females, males tended to hold higher degrees. The researcher hypothesized that salaries would be differentiated based on gender and moral orientation. Assumptions were that care-oriented males…

  9. Community Orientation and Media Use.

    Science.gov (United States)

    Neuwirth, Kurt; And Others

    1989-01-01

    Examines the relationship among media use, participation in local shopping and leisure activities, and orientation toward the local community. Reexamines Robert Merton's Cosmopolitan scale, finding it to have both localite (exclusively local orientation) and cosmopolite (orientation to events outside the local community) dimensions. (MM)

  10. Photoionization of atoms and molecules

    International Nuclear Information System (INIS)

    Samson, J.A.R.

    1976-01-01

    A literature review on the present state of knowledge in photoionization is presented. Various experimental techniques that have been developed to study photoionization, such as fluorescence and photoelectron spectroscopy, mass spectroscopy, are examined. Various atoms and molecules were chosen to illustrate these techniques, specifically helium and xenon atoms and hydrogen molecules. Specialized photoionization such as in positive and negative ions, excited states, and free radicals is also treated. Absorption cross sections and ionization potentials are also discussed

  11. Low pressure tritiation of molecules

    International Nuclear Information System (INIS)

    Moran, T.F.; Powers, J.C.; Lively, M.O.

    1980-01-01

    A method is described of tritiating sensitive biological molecules by depositing molecules of the substance to be tritiated on a supporting substrate in an evacuated vacuum chamber near, but not in the path of, an electron beam which traverses the chamber, admitting tritium gas into the chamber, and subjecting the tritium to the electron beam. Vibrationally excited tritium gas species are generated which collide and react with the substance thus incorporating tritium atoms into the substance. (U.K.)

  12. Molecular Orientation in Two Component Vapor-Deposited Glasses: Effect of Substrate Temperature and Molecular Shape

    Science.gov (United States)

    Powell, Charles; Jiang, Jing; Walters, Diane; Ediger, Mark

    Vapor-deposited glasses are widely investigated for use in organic electronics including the emitting layers of OLED devices. These materials, while macroscopically homogenous, have anisotropic packing and molecular orientation. By controlling this orientation, outcoupling efficiency can be increased by aligning the transition dipole moment of the light-emitting molecules parallel to the substrate. Light-emitting molecules are typically dispersed in a host matrix, as such, it is imperative to understand molecular orientation in two-component systems. In this study we examine two-component vapor-deposited films and the orientations of the constituent molecules using spectroscopic ellipsometry, UV-vis and IR spectroscopy. The role of temperature, composition and molecular shape as it effects molecular orientation is examined for mixtures of DSA-Ph in Alq3 and in TPD. Deposition temperature relative to the glass transition temperature of the two-component mixture is the primary controlling factor for molecular orientation. In mixtures of DSA-Ph in Alq3, the linear DSA-Ph has a horizontal orientation at low temperatures and slight vertical orientation maximized at 0.96Tg,mixture, analogous to one-component films.

  13. Strategies for processing diffraction data from randomly oriented particles

    International Nuclear Information System (INIS)

    Elser, Veit

    2011-01-01

    The high intensity of free-electron X-ray light sources may enable structure determinations of viruses or even individual proteins without the encumbrance of first forming crystals. This note compares two schemes of non-crystalline diffraction data collection that have been proposed: serial single-shot data from individual particles, and averaged cross-correlation data from particle ensembles. The information content of these schemes is easily compared and we show that the single-shot approach, although experimentally more challenging, is always superior in this respect. In fact, for 3D structure determination a constraint counting argument shows that the cross-correlation scheme suffers from data deficiency. -- Research Highlights: →We compare two data collection schemes for imaging single particles with x-rays. →Cross-correlation data suffers an information deficit relative to single-shot data. →We recognize John Spence for his many contributions to single particle imaging.

  14. Understanding voter orientation in the context of political market orientation

    DEFF Research Database (Denmark)

    Ormrod, Robert P.; Henneberg, Stephan C.

    2010-01-01

    This article develops a conceptual framework and measurement model of political market orientation. The relationships between different behavioural aspects of political market orientation and the attitudinal influences of such behaviour are analysed, and the study includes structural equation...... modelling to test several hypotheses. While the results show that political parties focus on several different aspects of market-oriented behaviour, especially using an internal and societal orientation as cultural antecedents, a more surprising result is the inconclusive effect of a voter orientation...... on political market orientation. This lends support to the argument of 'looking beyond the customer' in political marketing research and practice. The article discusses the findings in the context of the existing literature on political marketing and commercial market orientation....

  15. Terahertz spectroscopic analysis of crystal orientation in polymers

    Science.gov (United States)

    Azeyanagi, Chisato; Kaneko, Takuya; Ohki, Yoshimichi

    2018-05-01

    Terahertz time-domain spectroscopy (THz-TDS) is attracting keen attention as a new spectroscopic tool for characterizing various materials. In this research, the possibility of analyzing the crystal orientation in a crystalline polymer by THz-TDS is investigated by measuring angle-resolved THz absorption spectra for sheets of poly(ethylene terephthalate), poly(ethylene naphthalate), and poly(phenylene sulfide). The resultant angle dependence of the absorption intensity of each polymer is similar to that of the crystal orientation examined using pole figures of X-ray diffraction. More specifically, THz-TDS can indicate the alignment of molecules in polymers.

  16. Fibril orientation redistribution induced by stretching of cellulose nanofibril hydrogels

    International Nuclear Information System (INIS)

    Josefsson, Gabriella; Gamstedt, E. Kristofer; Ahvenainen, Patrik; Mushi, Ngesa Ezekiel

    2015-01-01

    The mechanical performance of materials reinforced by cellulose nanofibrils is highly affected by the orientation of these fibrils. This paper investigates the nanofibril orientation distribution of films of partly oriented cellulose nanofibrils. Stripes of hydrogel films were subjected to different amount of strain and, after drying, examined with X-ray diffraction to obtain the orientation of the nanofibrils in the films, caused by the stretching. The cellulose nanofibrils had initially a random in-plane orientation in the hydrogel films and the strain was applied to the films before the nanofibrils bond tightly together, which occurs during drying. The stretching resulted in a reorientation of the nanofibrils in the films, with monotonically increasing orientation towards the load direction with increasing strain. Estimation of nanofibril reorientation by X-ray diffraction enables quantitative comparison of the stretch-induced orientation ability of different cellulose nanofibril systems. The reorientation of nanofibrils as a consequence of an applied strain is also predicted by a geometrical model of deformation of nanofibril hydrogels. Conversely, in high-strain cold-drawing of wet cellulose nanofibril materials, the enhanced orientation is promoted by slipping of the effectively stiff fibrils

  17. Stardust and the Molecules of Life (Why are the Amino Acids Left-Handed?)

    Energy Technology Data Exchange (ETDEWEB)

    Boyd, R N; Kajino, T; Onaka, T

    2010-04-02

    A mechanism for creating and selecting amino acid chirality is identified, and subsequent chemical replication and galactic mixing that would populate the galaxy with the predominant species will be described. This involves: (1) the spin of the {sup 14}N in the amino acids, or in precursor molecules from which amino acids might be formed, coupling to the chirality of the molecules; (2) the neutrinos emitted from the supernova, together with magnetic field from the nascent neutron star or black hole from the supernova selectively destroying one orientation of the {sup 14}N, thereby selecting the chirality associated with the other {sup 14}N orientation; (3) amplification by chemical evolution, by which the molecules replicate on a relatively short timescale; and (4) galactic mixing on a longer timescale mixing the selected molecules throughout the galaxy.

  18. Structure and hydrodynamic properties of plectin molecules.

    Science.gov (United States)

    Foisner, R; Wiche, G

    1987-12-05

    Plectin is a cytoskeletal, high molecular weight protein of widespread and abundant occurrence in cultured cells and tissues. To study its molecular structure, the protein was purified from rat glioma C6 cells and subjected to chemical and biophysical analyses. Plectin's polypeptide chains have an apparent molecular weight of 300,000, as shown by one-dimensional sodium dodecyl sulfate/polyacrylamide electrophoresis. Cross-linking of non-denatured plectin in solution with dimethyl suberimidate and electrophoretic analyses on sodium dodecyl sulfate/agarose gels revealed that the predominant soluble plectin species was a molecule of 1200 X 10(3) Mr consisting of four 300 X 10(3) Mr polypeptide chains. Hydrodynamic properties of plectin in solution were obtained by sedimentation velocity centrifugation and high-pressure liquid chromatography analysis yielding a sedimentation coefficient of 10 S and a Stokes radius of 27 nm. The high f/fmin ratio of 4.0 indicated a very elongated shape of plectin molecules and an axial ratio of about 50. Shadowing and negative staining electron microscopy of plectin molecules revealed multiple domains: a rigid rod of 184 nm in length and 2 nm in diameter, and two globular heads of 9 nm diameter at each end of the rod. Circular dichroism spectra suggested a composition of 30% alpha-helix, 9% beta-structure and 61% random coil or aperiodic structure. The rod-like shape, the alpha-helix content as well as the thermal transition within a midpoint of 45 degrees C and the transition enthalpy (168 kJ/mol) of secondary structure suggested a double-stranded, alpha-helical coiled coil rod domain. Based on the available data, we favor a model of native plectin as a dumb-bell-like association of four 300 X 10(3) Mr polypeptide chains. Electron microscopy and turbidity measurements showed that plectin molecules self-associate into various oligomeric states in solutions of nearly physiological ionic strength. These interactions apparently involved

  19. Random Fields

    Science.gov (United States)

    Vanmarcke, Erik

    1983-03-01

    Random variation over space and time is one of the few attributes that might safely be predicted as characterizing almost any given complex system. Random fields or "distributed disorder systems" confront astronomers, physicists, geologists, meteorologists, biologists, and other natural scientists. They appear in the artifacts developed by electrical, mechanical, civil, and other engineers. They even underlie the processes of social and economic change. The purpose of this book is to bring together existing and new methodologies of random field theory and indicate how they can be applied to these diverse areas where a "deterministic treatment is inefficient and conventional statistics insufficient." Many new results and methods are included. After outlining the extent and characteristics of the random field approach, the book reviews the classical theory of multidimensional random processes and introduces basic probability concepts and methods in the random field context. It next gives a concise amount of the second-order analysis of homogeneous random fields, in both the space-time domain and the wave number-frequency domain. This is followed by a chapter on spectral moments and related measures of disorder and on level excursions and extremes of Gaussian and related random fields. After developing a new framework of analysis based on local averages of one-, two-, and n-dimensional processes, the book concludes with a chapter discussing ramifications in the important areas of estimation, prediction, and control. The mathematical prerequisite has been held to basic college-level calculus.

  20. Equilibrium distributions of free charged particles and molecules in systems with non-plane boundaries

    International Nuclear Information System (INIS)

    Usenko, A.S.

    1995-01-01

    The equilibrium space-inhomogeneous distributions of free and pair bound charged particles are calculated in the dipole approximation for the plasma-molecular cylinder and sphere. It is shown that the space and orientational distributions of charged particles and molecules in these systems are similar to those in the cases of plasma-molecular system restricted by one or two parallel planes. The influence of the parameters of outer medium and a plasma-molecular system on the space and orientational distributions of charged particles and molecules is studied in detail

  1. Sacral orientation and spondylolysis.

    Science.gov (United States)

    Peleg, Smadar; Dar, Gali; Steinberg, Nili; Masharawi, Youssef; Been, Ella; Abbas, Janan; Hershkovitz, Israel

    2009-12-01

    A descriptive study (based on skeletal material) was designed to measure sacral anatomic orientation (SAO) in individuals with and without spondylolysis. To test whether a relationship between SAO and spondylolysis exists. Spondylolysis is a stress fracture in the pars interarticularis (mainly of L5). The natural history of the phenomenon has been debated for years with opinions divided, i.e., is it a developmental condition or a stress fracture phenomenon. There is some evidence to suggest that sacral orientation can be a "key player" in revealing the etiology of spondylolysis. The pelvis was anatomically reconstructed and SAO was measured as the angle created between the intersection of a line running parallel to the superior surface of the sacrum and a line running between the anterior superior iliac spine (ASIS) and the anterior-superior edge of the symphysis pubis (PUBIS).SAO was measured in 99 adult males with spondylolysis and 125 adult males without spondylolysis. The difference between the groups was tested using an unpaired t test. Spondylolysis prevalence is significantly higher in African-Americans compared to European-Americans: 5.4% versus 2.04% in males (P < 0.001) and 2.31% versus 0.4%, P < 0.001 in females. SAO was significantly lower in the spondylolytic group (44.07 degrees +/- 11.46 degrees) compared to the control group (51.07 degrees +/- 8.46 degrees, P < 0.001). A more horizontally oriented sacrum leads to direct impingement on L5 pars interarticularis by both L4 inferior articular facet superiorly and S1 superior articular facet inferiorly. Repetitive stress due to standing (daily activities) or sitting increases the "pincer effect" on this area, and eventually may lead to incomplete synostosis of the neural arch.

  2. Adsorption of metalorganic molecules on metal-semiconductor systems

    Energy Technology Data Exchange (ETDEWEB)

    Brand, Christian; Schmeidel, Jedrzej; Chen, Wei; Tegenkamp, Christoph; Pfnuer, Herbert [Institut fuer Festkoerperphysik, Leibniz Universitaet Hannover (Germany)

    2011-07-01

    The controlled implementation of single molecules in appropriate contact assemblies is the ultimate realization of an ultra-small device structure. Besides extremely high integration densities the functionalities of the devices are adjustable by chemical synthesis. However, the interaction of the molecule with its environment is decisive. The adsorption of ferrocene-1,1'-dithiol (FDT) on Ag-{radical}(3) reconstructions on nominally flat and vicinal Si(111) substrates has been studied. The FDT was chosen because of its large conductance and high structural flexibility with respect to rotation of the two cyclopentadienyl (Cp) rings. The reconstruction is a prototype of a highly conductive low dimensional electron gas on a technologically relevant substrate. The adsorption of intact molecules takes place predominantly at defect sites, e.g. vacancy and step structures. Submolecular resolution showing the Cp-ring structure was obtained at perfect terrace sites. Due to chemisorption of the S-atoms at hollow sites the molecule axis is oriented parallel to the substrate. The initial rotational flexibility is frozen and only tow different rotated configurations were found. The adsorption geometry is confirmed by VASP calculations. Recently, Ag reconstructions on Si(557) substrates have been used. The effect of the uniaxial step configuration towards the adsorption of the FDT molecules is discussed.

  3. Emotion-oriented systems

    CERN Document Server

    Pelachaud, Catherine

    2013-01-01

    The Affective Computing domain, term coined by Rosalind Picard in 1997, gathers several scientific areas such as computer science, cognitive science, psychology, design and art. The humane-machine interaction systems are no longer solely fast and efficient. They aim to offer to users affective experiences: user's affective state is detected and considered within the interaction; the system displays affective state; it can reason about their implication to achieve a task or resolve a problem. In this book, we have chosen to cover various domains of research in emotion-oriented systems. Our aim

  4. Mina Oriental report

    International Nuclear Information System (INIS)

    Cicalese, H.; Mari, C.; Lema, F.; Valverde, C.; Haut, R.

    1986-01-01

    This report refers to the obtained results of those geophysical works practiced during the year 1985 in Mina Oriental region, located in the department of Maldonado. The same ones had like object to supplement geophysical studies previous carried out in the area and to investigate a possible connection mineralized in the geologic context with Mina La Esperanza that , where they arose anomalous indications in geochemical prospecting. They were applied the following methods: Induced Polarization, Magnetometry and Electromagnetism. The conclusions and recommendations arrived express one discontinuity among the referred areas, even subtracting some explanations on the detected lateral anomalies.

  5. Thermal ion-molecule reactions in oxygen-containing molecules

    International Nuclear Information System (INIS)

    Kumakura, Minoru

    1981-02-01

    The energetics of ions and the thermal ion-molecule reactions in oxygen-containing molecules have been studied with a modified time-of-flight mass spectrometer. It was found that the translational energy of ion can be easily obtained from analysis of the decay curve using the time-of-flight mass spectrometer. The condensation-elimination reactions proceeded via cross- and homo-elimination mechanism in which the nature of intermediate-complex could be correlated with the nature of reactant ion. It was elucidated that behavior of poly-atomic oxygen-containing ions on the condensation-elimination reactions is considerably influenced by their oxonium ion structures having functional groups. In addition, the rate constants of the condensation-elimination reactions have affected with the energy state of reactant ion and the dipole moment and/or the polarizability of neutral molecule. It was clarified that the rate constants of the ion-molecule clustering reactions in poly-atomic oxygen-containing molecules such as cyclic ether of six member rings are very large and the cluster ions are stable owing to the large number of vibrational degree of freedom in the cluster ions. (author)

  6. Manipulating individual dichlorotin phthalocyanine molecules on Cu(100) surface at room temperature by scanning tunneling microscopy

    International Nuclear Information System (INIS)

    Li, Chao; Xiang, Feifei; Wang, Zhongping; Liu, Xiaoqing; Jiang, Danfeng; Wang, Li; Wang, Guang; Zhang, Xueao; Chen, Wei

    2014-01-01

    Single molecule manipulations have been achieved on dichlorotin phthalocyanine(SnCl 2 Pc) molecules adsorbed on Cu (100) at room temperature. Scanning tunneling microscopy observations directly demonstrate that the individual SnCl 2 Pc molecules can be moved along the [100] direction on Cu(100) surface by employing a scanning tunneling microscope tip fixed at the special position of the molecules. The orientation of the molecule can be switched between two angles of ±28° with respect to the [011] surface direction in the same way. Dependences of the probability of molecular motion on the distances between the tip and the molecules reveal that the mechanism for such manipulation of a SnCl 2 Pc molecule is dominated by the repulsive interactions between the tip and the molecules. With the assistance of this manipulation process, a prototype molecular storage array with molecular orientation as information carrier and an artificial hydrogen bonded supramolecular structure have been constructed on the surface. (paper)

  7. Ordered array of CoPc-vacancies filled with single-molecule rotors

    Science.gov (United States)

    Xie, Zheng-Bo; Wang, Ya-Li; Tao, Min-Long; Sun, Kai; Tu, Yu-Bing; Yuan, Hong-Kuan; Wang, Jun-Zhong

    2018-05-01

    We report the highly ordered array of CoPc-vacancies and the single-molecule rotors inside the vacancies. When CoPc molecules are deposited on Cd(0001) at low-temperature, three types of molecular vacancies appeared randomly in the CoPc monolayer. Annealing the sample to higher temperature leads to the spontaneous phase separation and self-organized arrangement of the vacancies. Highly ordered arrays of two-molecule vacancies and single-molecule vacancies have been obtained. In particular, there is a rotating CoPc molecule inside each single-molecule vacancy, which constitutes the array of single-molecule rotors. These results provide a new routine to fabricate the nano-machines on a large scale.

  8. Club d'orientation

    CERN Document Server

    Le Club d’Orientation du CERN

    2011-01-01

      Course d’orientation : Coupe Genevoise de printemps 2011 Nouvelle saison – nouveau programme Le Club d’Orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose une dizaine de courses pour la coupe de printemps. Elles se dérouleront des deux cotés de la frontière franco-suisse, à savoir : Samedi 19 mars: Vidy/Dorigny (Vd) - Score Samedi 26 mars: Attalens (Vd) Samedi 2 avril: Vulbens (74) Samedi 9 avril: Challex (74) Samedi 16 avril: Vernand-Dessus (Vd) Samedi 7 mai: Trelex (Vd) Samedi 14 mai: Chancy/Valleiry (Ge/74) Samedi 21 mai: Prémanon (39) Samedi 28 mai : Semnoz (74) Samedi 18 juin: La Faucille (01) – Finale Ces courses populaires ont lieu le samedi après-midi, elles sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé...

  9. Milestones Universidad de Oriente

    Directory of Open Access Journals (Sweden)

    Julio A. Villalón-Infante

    2016-09-01

    Full Text Available On October 10, 1947, the University of Oriente is founded with the presence of local authorities and the historic Bell of the Damajagua. Since then it has generated outstanding events that have drawn guidelines in its history. These landmarks have taken place in different spheres of social, political and economic life. We have found that most workers and students from the University know less than fifty percent of such events, and we assume that the population outside the walls must have a greater ignorance. The present paper aims to spread these crucial events because knowing them will help appreciate better the real prestige of this house of higher learning through its rich  history, which will result in feelings of admiration and respect for this university. Thus, it is necessary to make a wider propagation through the press, radio and television programs and digital media such as Multimedia, Web Pages and the Internet.The theme landmark at the Universidad de Oriente of the subject Historical and Contemporary Debates implemented in the disciplines of all careers at this university gives freshmen the opportunity to investigate and learn about these remarkable  facts with some impact outside our national territory.

  10. Club d'orientation

    CERN Multimedia

    Le Club d’Orientation du CERN

    2011-01-01

    La première course d’orientation comptant pour la Coupe Genevoise de printemps a eu lieu près de Cossonay samedi 19 mars ; une bonne soixantaine de coureurs avaient fait le déplacement. Les vainqueurs sont : technique long, Domenico Lepori (Care Vevey) s’imposant d’une minute devant Yannick Gagneret (O’Jura) ; technique moyen, Jean-Rodolphe Knuchel (CO Lausanne-Jorat) devant Cédric Wehrle (CO CERN) ; technique court, Marie Droz (ANCO) ; facile moyen, Elia Martarelli devant Konstantinos Haider (CO CERN); facile court, Sarah Stuber (CO Lausanne-Jorat). Prochain rendez-vous à noter : samedi 26 mars dans la forêt d’Attalens (Canton de Vaud), parking au terrain de foot. Les inscriptions et départs de la course populaire se feront entre 13h et 15h. Pour ceux qui ne connaissent pas l’orientation, c’est l&am...

  11. Course d'Orientation

    CERN Multimedia

    Course d'Orientation

    2012-01-01

      Coupe de printemps La deuxième étape de la coupe de printemps organisée par le club d’orientation du CERN s’est déroulée le samedi 21 avril dans la forêt de Pougny-Challex. étant donné le temps très humide qui domine depuis début avril, les coureurs ne pouvaient trouver qu’un terrain gras et trempé, mais cela fait partie des défis de la course d’orientation. Le parcours technique long a été remporté par Yvan Balliot, CO Annecy en 51:18 devant Jean-Charles Baritaux en 56:21 et Bruno Barge, CO CERN en 59:39. La prochaine CO populaire se courra à Vulbens le samedi 28 avril. Les inscriptions et les départs se feront entre 13h et 15h. A noter les courses en mai : • Samedi 5 mai : Trelex • Samedi 12 mai : Chancy / Valleiry • Samedi 19 mai : Lausan...

  12. Fuel cycle oriented approach

    International Nuclear Information System (INIS)

    Petit, A.

    1987-01-01

    The term fuel cycle oriented approach is currently used to designate two quite different things: the attempt to consider all or part of a national fuel cycle as one material balance area (MBA) or to consider individual MBAs existing in a state while designing a unique safeguards approach for each and applying the principle of nondiscrimination to fuel cycles as a whole, rather than to individual facilities. The merits of such an approach are acceptability by the industry and comparison with the contemplated establishment of long-term criteria. The following points concern the acceptability by the industry: (1) The main interest of the industry is to keep an open international market and therefore, to have effective and efficient safeguards. (2) The main concerns of the industry regarding international safeguards are economic burden, intrusiveness, and discrimination. Answers to these legitimate concerns, which retain the benefits of a fuel cycle oriented approach, are needed. More specifically, the problem of reimbursing the operator the costs that he has incurred for the safeguards must be considered

  13. The Molecule Cloud - compact visualization of large collections of molecules

    Directory of Open Access Journals (Sweden)

    Ertl Peter

    2012-07-01

    Full Text Available Abstract Background Analysis and visualization of large collections of molecules is one of the most frequent challenges cheminformatics experts in pharmaceutical industry are facing. Various sophisticated methods are available to perform this task, including clustering, dimensionality reduction or scaffold frequency analysis. In any case, however, viewing and analyzing large tables with molecular structures is necessary. We present a new visualization technique, providing basic information about the composition of molecular data sets at a single glance. Summary A method is presented here allowing visual representation of the most common structural features of chemical databases in a form of a cloud diagram. The frequency of molecules containing particular substructure is indicated by the size of respective structural image. The method is useful to quickly perceive the most prominent structural features present in the data set. This approach was inspired by popular word cloud diagrams that are used to visualize textual information in a compact form. Therefore we call this approach “Molecule Cloud”. The method also supports visualization of additional information, for example biological activity of molecules containing this scaffold or the protein target class typical for particular scaffolds, by color coding. Detailed description of the algorithm is provided, allowing easy implementation of the method by any cheminformatics toolkit. The layout algorithm is available as open source Java code. Conclusions Visualization of large molecular data sets using the Molecule Cloud approach allows scientists to get information about the composition of molecular databases and their most frequent structural features easily. The method may be used in the areas where analysis of large molecular collections is needed, for example processing of high throughput screening results, virtual screening or compound purchasing. Several example visualizations of large

  14. Numerical study of microphase separation in gels and random media

    International Nuclear Information System (INIS)

    Uchida, Nariya

    2004-01-01

    Microphase separation in gels and random media is numerically studied using a Ginzburg-Landau model. A random field destroys long-range orientational (lamellar) order and gives rise to a disordered bicontinuous morphology. The dependence of the correlation length on the field strength is distinct from that of random-field magnets

  15. Quantum Monte Carlo for vibrating molecules

    International Nuclear Information System (INIS)

    Brown, W.R.; Lawrence Berkeley National Lab., CA

    1996-08-01

    Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H 2 O and C 3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H 2 O and C 3 . In order to construct accurate trial wavefunctions for C 3 , the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C 3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C 3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies

  16. The anisotropic potential of molecular hydrogen determined from the scattering of oriented H2 on inert gases

    International Nuclear Information System (INIS)

    Zandee, A.P.L.M.

    1977-01-01

    This thesis deals with an experiment aimed at determining the angle dependence of an intermolecular potential between H 2 molecule and a rare gas atom. The small relative difference in total collision cross section for beams of differently oriented H 2 molecules colliding with inert gas atoms in a scattering box is measured (anisotropy A). Through variation of the orientation and by studying its influence on the total collision cross sections, the angle dependence of the intermolecular potential can be arrived at

  17. Molecule-by-Molecule Writing Using a Focused Electron Beam

    DEFF Research Database (Denmark)

    Van Dorp, Willem F.; Zhang, Xiaoyan; Feringa, Ben L.

    2012-01-01

    atoms also be written with an electron beam? We verify this with focused electron-beam-induced deposition (FEBID), a direct-write technique that has the current record for the smallest feature written by (electron) optical lithography. We show that the deposition of an organometallic precursor...... on graphene can be followed molecule-by-molecule with FEBID. The results show that mechanisms that are inherent to the process inhibit a further increase in control over the process. Hence, our results present the resolution limit of (electron) optical lithography techniques. The writing of isolated...

  18. Random searching

    International Nuclear Information System (INIS)

    Shlesinger, Michael F

    2009-01-01

    There are a wide variety of searching problems from molecules seeking receptor sites to predators seeking prey. The optimal search strategy can depend on constraints on time, energy, supplies or other variables. We discuss a number of cases and especially remark on the usefulness of Levy walk search patterns when the targets of the search are scarce.

  19. Task-Oriented Gaming for Transfer to Prosthesis Use

    NARCIS (Netherlands)

    van Dijk, Ludger; Sluis, van der Corry K.; van Dijk, Hylke W.; Bongers, Raoul M.

    2016-01-01

    The aim of this study is to establish the effect of task-oriented video gaming on using a myoelectric prosthesis in a basic activity of daily life (ADL). Forty-one able-bodied right-handed participants were randomly assigned to one of four groups. In three of these groups the participants trained to

  20. Fit between Future Thinking and Future Orientation on Creative Imagination

    Science.gov (United States)

    Chiu, Fa-Chung

    2012-01-01

    The purpose of the current study is to investigate the impact of future thinking, and the fit between future thinking and future orientation on creative thinking. In Study 1, 83 undergraduates were randomly assigned to three groups: 50-year future thinking, 5-year future thinking, and the present-day thinking. First, the priming tasks, in which…

  1. Quantum transport through organic molecules

    International Nuclear Information System (INIS)

    Maiti, Santanu K.

    2007-01-01

    We investigate the electronic transport for the model of benzene-1, 4-dithiolate (BDT) molecule and some other geometric models of benzene molecule attached with two semi-infinite metallic electrodes by the use of Green's function technique. An analytic approach for the electronic transport through the molecular bridges is presented, based on the tight-binding model. Transport of electrons in such molecular bridges is strongly affected by the geometry of the molecules and their coupling strength with the electrodes. Conductance (g) shows resonance peaks associated with the molecular energy eigenstates. In the weak molecule-to-electrodes coupling limit current (I) passing through the molecules shows staircase-like behavior with sharp steps, while, it varies quite continuously in the limit of strong molecular coupling with the applied bias voltage (V). In presence of the transverse magnetic field conductance gives oscillatory behavior with flux φ, threaded by the molecular ring, showing φ 0 ( = ch/e) flux-quantum periodicity. Though conductance changes with the application of transverse magnetic field, but the current-voltage characteristics remain same in presence of this magnetic field for these molecular bridge systems

  2. Dissociation and decay of ultracold sodium molecules

    International Nuclear Information System (INIS)

    Mukaiyama, T.; Abo-Shaeer, J.R.; Xu, K.; Chin, J.K.; Ketterle, W.

    2004-01-01

    The dissociation of ultracold molecules was studied by ramping an external magnetic field through a Feshbach resonance. The observed dissociation energies directly yielded the strength of the atom-molecule coupling. They showed nonlinear dependence on the ramp speed. This was explained by a Wigner threshold law which predicts that the decay rate of the molecules above threshold increases with the density of states. In addition, inelastic molecule-molecule and molecule-atom collisions were characterized

  3. Quantum graphs with vertices of a preferred orientation

    Czech Academy of Sciences Publication Activity Database

    Exner, Pavel; Tater, Miloš

    2018-01-01

    Roč. 382, č. 5 (2018), s. 283-287 ISSN 0375-9601 R&D Projects: GA ČR GA17-01706S Institutional support: RVO:61389005 Keywords : Quantum graph * Vertex coupling * Preferred orientation * Square lattice * Hexagonal lattice * Band spectrum Subject RIV: BE - Theoretical Physics OBOR OECD: Atomic, molecular and chemical physics ( physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) Impact factor: 1.772, year: 2016

  4. Small molecule fluoride toxicity agonists.

    Science.gov (United States)

    Nelson, James W; Plummer, Mark S; Blount, Kenneth F; Ames, Tyler D; Breaker, Ronald R

    2015-04-23

    Fluoride is a ubiquitous anion that inhibits a wide variety of metabolic processes. Here, we report the identification of a series of compounds that enhance fluoride toxicity in Escherichia coli and Streptococcus mutans. These molecules were isolated by using a high-throughput screen (HTS) for compounds that increase intracellular fluoride levels as determined via a fluoride riboswitch reporter fusion construct. A series of derivatives were synthesized to examine structure-activity relationships, leading to the identification of compounds with improved activity. Thus, we demonstrate that small molecule fluoride toxicity agonists can be identified by HTS from existing chemical libraries by exploiting a natural fluoride riboswitch. In addition, our findings suggest that some molecules might be further optimized to function as binary antibacterial agents when combined with fluoride. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Double photoionisation spectra of molecules

    CERN Document Server

    Eland, John

    2017-01-01

    This book contains spectra of the doubly charged positive ions (dications) of some 75 molecules, including the major constituents of terrestrial and planetary atmospheres and prototypes of major chemical groups. It is intended to be a new resource for research in all areas of molecular spectroscopy involving high energy environments, both terrestrial and extra-terrestrial. All the spectra have been produced by photoionisation using laboratory lamps or synchrotron radiation and have been measured using the magnetic bottle time-of-flight technique by coincidence detection of correlated electron pairs. Full references to published work on the same species are given, though for several molecules these are the first published spectra. Double ionisation energies are listed and discussed in relation to the molecular electronic structure of the molecules. A full introduction to the field of molecular double ionisation is included and the mechanisms by which double photoionisation can occur are examined in detail. A p...

  6. Applications of the rotating orientation XRD method to oriented materials

    International Nuclear Information System (INIS)

    Guo Zhenqi; Li Fei; Jin Li; Bai Yu

    2009-01-01

    The rotating orientation x-ray diffraction (RO-XRD) method, based on conventional XRD instruments by a modification of the sample stage, was introduced to investigate the orientation-related issues of such materials. In this paper, we show its applications including the determination of single crystal orientation, assistance in crystal cutting and evaluation of crystal quality. The interpretation of scanning patterns by RO-XRD on polycrystals with large grains, bulk material with several grains and oriented thin film is also presented. These results will hopefully expand the applications of the RO-XRD method and also benefit the conventional XRD techniques. (fast track communication)

  7. Engineering of oriented carbon nanotubes in composite materials

    Science.gov (United States)

    Beigmoradi, Razieh; Mohebbi-Kalhori, Davod

    2018-01-01

    The orientation and arrangement engineering of carbon nanotubes (CNTs) in composite structures is considered a challenging issue. In this regard, two groups of in situ and ex situ techniques have been developed. In the first, the arrangement is achieved during CNT growth, while in the latter, the CNTs are initially grown in random orientation and the arrangement is then achieved during the device integration process. As the ex situ techniques are free from growth restrictions and more flexible in terms of controlling the alignment and sorting of the CNTs, they are considered by some as the preferred technique for engineering of oriented CNTs. This review focuses on recent progress in the improvement of the orientation and alignment of CNTs in composite materials. Moreover, the advantages and disadvantages of the processes are discussed as well as their future outlook. PMID:29515955

  8. MRI of oriental cholangiohepatitis

    Energy Technology Data Exchange (ETDEWEB)

    Wani, N.A., E-mail: ahmad77chinar@gmail.co [Department of Radiodiagnosis and Imaging, Sher-I-Kashmir Institute of Medical Sciences (SKIMS), Srinagar (India); Robbani, I.; Kosar, T. [Department of Radiodiagnosis and Imaging, Sher-I-Kashmir Institute of Medical Sciences (SKIMS), Srinagar (India)

    2011-02-15

    Oriental cholangiohepatitis (OCH) also called recurrent pyogenic cholangitis is characterized by intrahepatic duct calculi, strictures, and recurrent infections. In turn cholangitis can result in multiple hepatic abscesses, further biliary strictures, and in severe cases, progressive hepatic parenchymal destruction, cirrhosis, and portal hypertension. Magnetic resonance cholangiopancreatography (MRCP) and conventional T1-weighted (T1 W) and T2-weighted (T2 W) magnetic resonance imaging (MRI) findings have been described in patients with OCH. MRCP findings include duct dilation, strictures, and calculi. MRCP can help to localize the diseased ducts and determine the severity of involvement. T1 and T2 W sequences reveal the parenchymal changes of atrophy, abscess formation, and portal hypertension in addition to calculi. Post-treatment changes are also well depicted using MRI. Comprehensive, non-invasive assessment is achieved by using conventional MRI and MRCP in OCH providing a roadmap for endoscopic or surgical management.

  9. Technetium-aspirin molecule complexes

    International Nuclear Information System (INIS)

    El-Shahawy, A.S.; Mahfouz, R.M.; Aly, A.A.M.; El-Zohry, M.

    1993-01-01

    Technetium-aspirin and technetium-aspirin-like molecule complexes were prepared. The structure of N-acetylanthranilic acid (NAA) has been decided through CNDO calculations. The ionization potential and electron affinity of the NAA molecule as well as the charge densities were calculated. The electronic absorption spectra of Tc(V)-Asp and Tc(V)-ATS complexes have two characteristic absorption bands at 450 and 600 nm, but the Tc(V)-NAA spectrum has one characteristic band at 450 nm. As a comparative study, Mo-ATS complex was prepared and its electronic absorption spectrum is comparable with the Tc-ATS complex spectrum. (author)

  10. Teaching lasers to control molecules

    International Nuclear Information System (INIS)

    Judson, R.S.; Rabitz, H.

    1992-01-01

    We simulate a method to teach a laser pulse sequences to excite specified molecular states. We use a learning procedure to direct the production of pulses based on ''fitness'' information provided by a laboratory measurement device. Over a series of pulses the algorithm learns an optimal sequence. The experimental apparatus, which consists of a laser, a sample of molecules and a measurement device, acts as an analog computer that solves Schroedinger's equation n/Iexactly, in real time. We simulate an apparatus that learns to excite specified rotational states in a diatomic molecule

  11. El oriente de Chillida

    Directory of Open Access Journals (Sweden)

    Paloma Galante Rodero

    2011-01-01

    Full Text Available Todo el arte es influyente porque todo arte nace del hombre. Esta pequeña reflexión quiere resaltar cómo el arte y el pensamiento oriental han sido más influyentes, no sólo en el ámbito estético, sino en la concepción espacial y del propio hecho creador, en el arte occidental de lo que a primera vista podemos apreciar. En el caso de Chillida es una influencia no intencionada, muy sutil y analizada desde dos perspectivas, la primera, a partir de sus contactos directos con Japón como Homenaje a Hokusai, exposiciones realizadas y premios concedidos en el país nipón y por otro lado, los contactos indirectos con Oriente como su biblioteca personal, sus colaboraciones editoriales con Heidegger y Valente y su encuentro con Mark Tobey en la Bienal de Venecia de 1958.All art is influential because all art is born of man. This short reflection wants to highlight how eastern art and Eastern thought have been most influential, not only in the aesthetic realm, in spatial conception and creative act, in Western art more than at first glance we can see. In the case of Chillida’s unintentional influence, very subtle and analyzed from two perspectives, first from direct contacts with Japan as Tribute to Hokusai, exhibitions and prizes awarded in the japanese country, and on the other hand, indirect contacts with the East as his personal library, his collaborations with Heidegger and Valente and his encounter with Mark Tobey at the Venice Biennale of 1958.

  12. Impact Orientation in Austria

    Directory of Open Access Journals (Sweden)

    Benedikt SPEER

    2015-12-01

    Full Text Available The implementation of impact orientation within the public sector constitutes an en-tirely new approach of governance. Until recently – and in many cases still so – public administration was primarily input-oriented, which means focusing on the resources (financial, personnel etc. needed to fulfil existing public tasks instead of focusing on the results and final effects which are intended to be reached ultimately by these often long ago defined assignments. As experience shows, the pressing challenge of increasing steadily the effectiveness and efficiency within public administration cannot be reached by such a one-sided and consequently limited approach. Thus, a wider and more comprehensive concept is necessary to optimize the public sector in all its dimensions. As a result of prevalent budget crises, increasing pressure of stakeholders towards public administration and generally less room for manoeuver due to a growing regulatory burden, new/adapted and more flexible ways of thinking and acting within the public sector are required. Hence, modern concepts of steering and control – not only in Europe but in a larger number of OECD countries – now tend to give more importance to the targets and effects of public administration and its activities within the societal context. This rather new concept – the so called “impact orientation” which has been introduced in Austria as core element of the Federal Budget Law Reform 2009/2013 – requires a fundamental alignment of governmental actions and a new focus on the outputs and even on the outcomes of political and administrative strategies. The results until now have been primarily “outwardly-oriented” reform concepts concentrating on the external societal effects of politico-administrative actions. However, recent research results show for Austria, that this external dimension has to be linked more closely with internal reform efforts and internal impact targets in order to

  13. Exotic helium molecules; Molecules exotiques d'helium

    Energy Technology Data Exchange (ETDEWEB)

    Portier, M

    2007-12-15

    We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

  14. Exotic helium molecules; Molecules exotiques d'helium

    Energy Technology Data Exchange (ETDEWEB)

    Portier, M

    2007-12-15

    We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}P{sub 0}) molecule, or a {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 {+-} 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range {sup 4}He{sub 2}(2{sup 3}S{sub 1}-2{sup 3}S{sub 1}) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime {tau} = (1.4 {+-} 0.3) {mu}s is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)

  15. Effect of whey protein hydrolysate on performance and recovery of top-class orienteering runners

    DEFF Research Database (Denmark)

    Hansen, Mette; Bangsbo, Jens; Jensen, Jørgen

    2015-01-01

    This trial aimed to examine the effect of whey protein hydrolysate intake before and after exercise sessions on endurance performance and recovery in elite orienteers during a training camp. Eighteen elite orienteers participated in a randomized controlled intervention trial during a 1-week...... a strenuous 1-week training camp. The results indicate that protein supplementation in conjunction with each exercise session facilitates the recovery from strenuous training in elite orienteers....

  16. Influence of fibre orientation on the performance of steel fibre-reinforced concrete

    OpenAIRE

    Grünewald, Steffen; Laranjeira de Oliveira, Filipe; Walraven, Joost; Aguado de Cea, Antonio; Molins i Borrell, Climent

    2012-01-01

    The performance of fibre-reinforced materials in the hardened state depends on the material behaviour, the production method and influences related to the structure. The position and the orientation of fibres in a structure can differ from the homogenous distribution and the random orientation in a mixer. Due to the flow of the concrete, fibres are able to orient which makes the prediction of the structural behaviour of fibre-reinforced concrete more complex, but it also offers the potential ...

  17. Collective molecule formation in a degenerate Fermi gas via a Feshbach resonance

    International Nuclear Information System (INIS)

    Javanainen, Juha; Kostrun, Marijan; Zheng Yi; Carmichael, Andrew; Shrestha, Uttam; Meinel, Patrick J.; Mackie, Matt; Dannenberg, Olavi; Suominen, Kalle-Antti

    2004-01-01

    We model collisionless collective conversion of a degenerate Fermi gas of atoms into bosonic molecules via a Feshbach resonance, treating the bosonic molecules as a classical field and seeding the pairing amplitudes with random phases. A dynamical instability of the Fermi sea against association with molecules drives the conversion. The model qualitatively reproduces several experimental observations [Regal et al., Nature (London) 424, 47 (2003)]. We predict that the initial temperature of the Fermi gas sets the limit for the efficiency of atom-molecule conversion

  18. Oriented Poly(dialkylstannane)s

    DEFF Research Database (Denmark)

    Choffat, Fabien; Fornera, Sara; Smith, Paul

    2008-01-01

    The inorganic (or 'organometallic') polymers poly(dibutylstannane), poly(dioctylstannane), and poly(didodecylstannane) have been oriented by shear forces, the tensile drawing of blends with polyethylene, and deposition from solution onto glass slides coated with all oriented, friction-deposited p......The inorganic (or 'organometallic') polymers poly(dibutylstannane), poly(dioctylstannane), and poly(didodecylstannane) have been oriented by shear forces, the tensile drawing of blends with polyethylene, and deposition from solution onto glass slides coated with all oriented, friction......-deposited poly(tetrafluoroethylene) (PTFE) layer. Orientation of the polystannanes has been examined by polarization microscopy, UV-vis spectroscopy with polarized light, and X-ray diffraction and their direction is found to depend on the length of the alkyl side groups and the method of orientation. Remarkably...

  19. Feature-based attentional modulation of orientation perception in somatosensation

    Directory of Open Access Journals (Sweden)

    Meike Annika Schweisfurth

    2014-07-01

    Full Text Available In a reaction time study of human tactile orientation detection the effects of spatial attention and feature-based attention were investigated. Subjects had to give speeded responses to target orientations (parallel and orthogonal to the finger axis in a random stream of oblique tactile distractor orientations presented to their index and ring fingers. Before each block of trials, subjects received a tactile cue at one finger. By manipulating the validity of this cue with respect to its location and orientation (feature, we provided an incentive to subjects to attend spatially to the cued location and only there to the cued orientation. Subjects showed quicker responses to parallel compared to orthogonal targets, pointing to an orientation anisotropy in sensory processing. Also, faster reaction times were observed in location-matched trials, i.e. when targets appeared on the cued finger, representing a perceptual benefit of spatial attention. Most importantly, reaction times were shorter to orientations matching the cue, both at the cued and at the uncued location, documenting a global enhancement of tactile sensation by feature-based attention. This is the first report of a perceptual benefit of feature-based attention outside the spatial focus of attention in somatosensory perception. The similarity to effects of feature-based attention in visual perception supports the notion of matching attentional mechanisms across sensory domains.

  20. Scattering phase functions of horizontally oriented hexagonal ice crystals

    International Nuclear Information System (INIS)

    Chen Guang; Yang Ping; Kattawar, George W.; Mishchenko, Michael I.

    2006-01-01

    Finite-difference time domain (FDTD) solutions are first compared with the corresponding T-matrix results for light scattering by circular cylinders with specific orientations. The FDTD method is then utilized to study the scattering properties of horizontally oriented hexagonal ice plates at two wavelengths, 0.55 and 12 μm. The phase functions of horizontally oriented ice plates deviate substantially from their counterparts obtained for randomly oriented particles. Furthermore, we compute the phase functions of horizontally oriented ice crystal columns by using the FDTD method along with two schemes for averaging over the particle orientations. It is shown that the phase functions of hexagonal ice columns with horizontal orientations are not sensitive to the rotation about the principal axes of the particles. Moreover, hexagonal ice crystals and circular cylindrical ice particles have similar optical properties, particularly, at a strongly absorbing wavelength, if the two particle geometries have the same length and aspect ratio defined as the ratio of the radius or semi-width of the cross section of a particle to its length. The phase functions for the two particle geometries are slightly different in the case of weakly absorbing plates with large aspect ratios. However, the solutions for circular cylinders agree well with their counterparts for hexagonal columns

  1. Graphoepitaxy of sexithiophene and orientation control by surface treatment

    International Nuclear Information System (INIS)

    Ikeda, Susumu; Saiki, Koichiro; Wada, Yasuo; Inaba, Katsuhiko; Ito, Yoshiyasu; Kikuchi, Hirokazu; Terashima, Kazuo; Shimada, Toshihiro

    2008-01-01

    The factors influencing the graphoepitaxy of organic semiconductor α-sexithiophene (6T) on thermally oxidized silicon substrates were studied and it was discovered that a wider pitch in the microgrooves decreased the degree of graphoepitaxy. A more significant finding was that in-plane orientation could be changed by simple surface treatment. On UV/ozone-treated substrates (hydrophilic condition), the b-axis of 6T was parallel to the grooves. Further surface treatment with hexamethyl-disiloxane (under hydrophobic conditions) changed this in-plane orientation by 90 deg. This change is due to the interaction between the topmost chemical species (functional groups) of the groove walls and organic molecules, a behavior peculiar to organic graphoepitaxy and exploitable for optimal orientation control in device processing. The nucleation and growth processes that cause the graphoepitaxy are discussed, based on the experimental results

  2. The theory of experience orientation

    DEFF Research Database (Denmark)

    Jensen, Jesper Legaard

    2012-01-01

    This paper describes the theory of experience orientation, which builds on the division of experiences in two categories: Goal-oriented and Omni-oriented. The theory comes from preliminary studies of userexperiences in a work-context, where I have found this distinction to be beneficial....... In this paper I explain the theory behind it and the practical application of such a distinction when designing for an experience....

  3. Task oriented training improves the balance outcome & reducing fall risk in diabetic population

    OpenAIRE

    Ghazal, Javeria; Malik, Arshad Nawaz; Amjad, Imran

    2016-01-01

    Objectives: The objective was to determine the balance impairments and to compare task oriented versus traditional balance training in fall reduction among diabetic patients. Methods: The randomized control trial with descriptive survey and 196 diabetic patients were recruited to assess balance impairments through purposive sampling technique. Eighteen patients were randomly allocated into two groups; task oriented balance training group TOB (n=8) and traditional balance training group TBT (n...

  4. Report of the Orientation Workshop

    DEFF Research Database (Denmark)

    Nunez, Heilyn Camacho; Buus, Lillian; Ogange, Betty

    2014-01-01

    This Orientation Workshops is part of MAAGART project. The workshop is divided in three parts: 1) pre-Orientation Workshop stage, 2) Face-to-Face stage and 3) post-Orientation stage. Pre and post stages will be developed online. All the activities will take place in a virtual learning environment...... created for this purpose. Participants will receive all the information about how to access the virtual learning environment (Moodle) prior to the pre-orientation workshop. In this report we cover only the two first stages. Jørgen Bang, as a part of the Community of Practice activity, will be facilitating...

  5. Orientation decoding: Sense in spirals?

    Science.gov (United States)

    Clifford, Colin W G; Mannion, Damien J

    2015-04-15

    The orientation of a visual stimulus can be successfully decoded from the multivariate pattern of fMRI activity in human visual cortex. Whether this capacity requires coarse-scale orientation biases is controversial. We and others have advocated the use of spiral stimuli to eliminate a potential coarse-scale bias-the radial bias toward local orientations that are collinear with the centre of gaze-and hence narrow down the potential coarse-scale biases that could contribute to orientation decoding. The usefulness of this strategy is challenged by the computational simulations of Carlson (2014), who reported the ability to successfully decode spirals of opposite sense (opening clockwise or counter-clockwise) from the pooled output of purportedly unbiased orientation filters. Here, we elaborate the mathematical relationship between spirals of opposite sense to confirm that they cannot be discriminated on the basis of the pooled output of unbiased or radially biased orientation filters. We then demonstrate that Carlson's (2014) reported decoding ability is consistent with the presence of inadvertent biases in the set of orientation filters; biases introduced by their digital implementation and unrelated to the brain's processing of orientation. These analyses demonstrate that spirals must be processed with an orientation bias other than the radial bias for successful decoding of spiral sense. Copyright © 2014 Elsevier Inc. All rights reserved.

  6. Nucleic Acids as Information Molecules.

    Science.gov (United States)

    McInerney, Joseph D.

    1996-01-01

    Presents an activity that aims at enabling students to recognize that DNA and RNA are information molecules whose function is to store, copy, and make available the information in biological systems, without feeling overwhelmed by the specialized vocabulary and the minutia of the central dogma. (JRH)

  7. Small Molecule PET-Radiopharmaceuticals

    NARCIS (Netherlands)

    Elsinga, Philip H.; Dierckx, Rudi A. J. O.

    This review describes several aspects required for the development of small molecule PET-tracers. Design and selection criteria are important to consider before starting to develop novel PET-tracers. Principles and latest trends in C-11 and F-18-radiochemistry are summarized. In addition an update

  8. Hybrid molecule/superconductor assemblies

    International Nuclear Information System (INIS)

    McDevitt, J.T.; Haupt, S.G.; Riley, D.R.; Zhao, J.; Zhou, J.P., Jones, C.

    1993-01-01

    The fabrication of electronic devices from molecular materials has attracted much attention recently. Schottky diodes, molecular transistors, metal-insulator-semiconductor diodes, MIS field effect transistors and light emitting diodes have all been prepared utilizing such substances. The active elements in these devices have been constructed by depositing the molecular phase onto the surface of a metal, semiconductor or insulating substrate. With the recent discovery of high temperature superconductivity, new opportunities now exist for the study of molecule/superconductor interactions as well as for the construction of novel hybrid molecule/superconductor devices. In this paper, methods for preparing the initial two composite molecule/semiconductor devices will be reported. Consequently, light sensors based on dye-coated superconductor junctions as well as molecular switches fashioned from conductive polymer coated superconductor junctions as well as molecular switches fashioned from conductive polymer coated superconductor microbridges will be discussed. Moreover, molecule/superconductor energy and electron transfer phenomena will be illustrated also for the first time

  9. Mass spectrometry of large molecules

    International Nuclear Information System (INIS)

    Facchetti, S.

    1985-01-01

    The lectures in this volume were given at a course on mass spectrometry of large molecules, organized within the framework of the Training and Education programme of the Joint Research Centre of the European Communities. Although first presented in 1983, most of the lectures have since been updated by their authors. (orig.)

  10. WHAT ARE THE MOLECULES DOING?

    African Journals Online (AJOL)

    Temechegn

    University of the Witwatersrand, Johannesburg, South Africa ... [African Journal of Chemical Education—AJCE 6(2), July 2016] ... understand science concepts: in essence these are macroscopic (phenomena), microscopic .... than the simple freeing up of already-existing smaller molecules: this implies a high melting point.

  11. Fascinating Organic Molecules from Nature

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 18; Issue 5. Fascinating Organic Molecules from Nature - Using a Natural ... Road Banashankari 2nd Stage Bangalore 560 070, India. Department of Chemistry Sri Sathya Sai Institute of Higher Learning Brindavan Campus Bangalore 560 067, India.

  12. Fascinating Organic Molecules from Nature

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 18; Issue 7. Fascinating Organic Molecules from Nature - Sweet Stimulants of ... Road Banashankari 2nd Stage Bangalore 560 070, India. Department of Chemistry Sri Sathya Sai Institute of Higher Learning Brindavan Campus Bangalore 560 067, India.

  13. Single-molecule magnets ``without'' intermolecular interactions

    Science.gov (United States)

    Wernsdorfer, W.; Vergnani, L.; Rodriguez-Douton, M. J.; Cornia, A.; Neugebauer, P.; Barra, A. L.; Sorace, L.; Sessoli, R.

    2012-02-01

    Intermolecular magnetic interactions (dipole-dipole and exchange) affect strongly the magnetic relaxation of crystals of single-molecule magnets (SMMs), especially at low temperature, where quantum tunneling of the magnetization (QTM) dominates. This leads to complex many-body problems [l]. Measurements on magnetically diluted samples are desirable to clearly sort out the behaviour of magnetically-isolated SMMs and to reveal, by comparison, the effect of intermolecular interactions. Here, we diluted a Fe4 SMM into a diamagnetic crystal lattice, affording arrays of independent and iso-oriented magnetic units. We found that the resonant tunnel transitions are much sharper, the tunneling efficiency changes significantly, and two-body QTM transitions disappear. These changes have been rationalized on the basis of a dipolar shuffling mechanism and of transverse dipolar fields, whose effect has been analyzed using a multispin model. Our findings directly prove the impact of intermolecular magnetic couplings on the SMM behaviour and disclose the magnetic response of truly-isolated giant spins in a diamagnetic crystalline environment.[4pt] [1] W. Wernsdorfer, at al, PRL 82, 3903 (1999); PRL 89, 197201 (2002); Nature 416, 406 (2002); IS Tupitsyn, PCE Stamp, NV Prokof'ev, PRB 69, 132406 (2004).

  14. Mechanisms of two-color laser-induced field-free molecular orientation.

    Science.gov (United States)

    Spanner, Michael; Patchkovskii, Serguei; Frumker, Eugene; Corkum, Paul

    2012-09-14

    Two mechanisms of two-color (ω+2ω) laser-induced field-free molecular orientation, based on the hyperpolarizability and ionization depletion, are explored and compared. The CO molecule is used as a computational example. While the hyperpolarizability mechanism generates small amounts of orientation at intensities below the ionization threshold, ionization depletion quickly becomes the dominant mechanism as soon as ionizing intensities are reached. Only the ionization mechanism leads to substantial orientation (e.g., on the order of ≳0.1). For intensities typical of laser-induced molecular alignment and orientation experiments, the two mechanisms lead to robust, characteristic timings of the field-free orientation wave-packet revivals relative to the alignment revivals and the revival time. The revival timings can be used to detect the active orientation mechanism experimentally.

  15. Subcortical orientation biases explain orientation selectivity of visual cortical cells.

    Science.gov (United States)

    Vidyasagar, Trichur R; Jayakumar, Jaikishan; Lloyd, Errol; Levichkina, Ekaterina V

    2015-04-01

    The primary visual cortex of carnivores and primates shows an orderly progression of domains of neurons that are selective to a particular orientation of visual stimuli such as bars and gratings. We recorded from single-thalamic afferent fibers that terminate in these domains to address the issue whether the orientation sensitivity of these fibers could form the basis of the remarkable orientation selectivity exhibited by most cortical cells. We first performed optical imaging of intrinsic signals to obtain a map of orientation domains on the dorsal aspect of the anaesthetized cat's area 17. After confirming using electrophysiological recordings the orientation preferences of single neurons within one or two domains in each animal, we pharmacologically silenced the cortex to leave only the afferent terminals active. The inactivation of cortical neurons was achieved by the superfusion of either kainic acid or muscimol. Responses of single geniculate afferents were then recorded by the use of high impedance electrodes. We found that the orientation preferences of the afferents matched closely with those of the cells in the orientation domains that they terminated in (Pearson's r = 0.633, n = 22, P = 0.002). This suggests a possible subcortical origin for cortical orientation selectivity. © 2015 The Authors. Physiological Reports published by Wiley Periodicals, Inc. on behalf of the American Physiological Society and The Physiological Society.

  16. Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Nascimento, Daniel R.; DePrince, A. Eugene, E-mail: deprince@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306-4390 (United States)

    2015-12-07

    We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

  17. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    International Nuclear Information System (INIS)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet; Dharamvir, Keya

    2016-01-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H 2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  18. Reaction dynamics of electronically excited alkali atoms with simpler molecules

    International Nuclear Information System (INIS)

    Weiss, P.S.; Mestdagh, J.M.; Schmidt, H.; Vernon, M.F.; Covinsky, M.H.; Balko, B.A.; Lee, Y.T.

    1985-05-01

    The reactions of electronically excited sodium atoms with simple molecules have been studied in crossed molecular beams experiments. Electronically excited Na(3 2 P/sub 3/2/, 4 2 D/sub 5/2/, and 5 2 S/sub 1/2/) were produced by optical pumping using single frequency dye lasers. The effects of the symmetry, and the orientation and alignment of the excited orbital on the chemical reactivity, and detailed information on the reaction dynamics were derived from measurements of the product angular and velocity distributions. 12 refs., 9 figs

  19. Isotope separation using vibrationally excited molecules

    International Nuclear Information System (INIS)

    Woodroffe, J.A.; Keck, J.C.

    1979-01-01

    Vibrational excitation of molecules having components of a selected isotope type is used to produce a conversion from vibrational to translational excitation of the molecules by collision with the molecules of a heavy carrier gas. The resulting difference in translaton between the molecules of the selected isotope type and all other molecules of the same compound permits their separate collection. When applied to uranium enrichment, a subsonic cryogenic flow of molecules of uranium hexafluoride in combination with an argon carrier gas is directed through a cooled chamber that is illuminated by laser radiaton tuned to vibrationally excite the uranium hexafluoride molecules of a specific uranium isotope. The excited molecules collide with carrier gas molecules, causing a conversion of the excitation energy into a translation of the excited molecule, which results in a higher thermal energy or diffusivity than that of the other uranium hexafluoride molecules. The flowing molecules including the excited molecules directly enter a set of cryogenically cooled channels. The higher thermal velocity of the excited molecules increases the probability of their striking a collector surface. The molecules which strike this surface immediately condense. After a predetermined thickness of molecules is collected on the surface, the flow of uranium hexafluoride is interrupted and the chamber heated to the point of vaporization of the collected hexafluoride, permitting its removal. (LL)

  20. Coupling single-molecule magnets to quantum circuits

    International Nuclear Information System (INIS)

    Jenkins, Mark; Martínez-Pérez, María José; Zueco, David; Luis, Fernando; Hümmer, Thomas; García-Ripoll, Juanjo

    2013-01-01

    In this work we study theoretically the coupling of single-molecule magnets (SMMs) to a variety of quantum circuits, including microwave resonators with and without constrictions and flux qubits. The main result of this study is that it is possible to achieve strong and ultrastrong coupling regimes between SMM crystals and the superconducting circuit, with strong hints that such a coupling could also be reached for individual molecules close to constrictions. Building on the resulting coupling strengths and the typical coherence times of these molecules (∼ μs), we conclude that SMMs can be used for coherent storage and manipulation of quantum information, either in the context of quantum computing or in quantum simulations. Throughout the work we also discuss in detail the family of molecules that are most suitable for such operations, based not only on the coupling strength, but also on the typical energy gaps and the simplicity with which they can be tuned and oriented. Finally, we also discuss practical advantages of SMMs, such as the possibility to fabricate the SMMs ensembles on the chip through the deposition of small droplets. (paper)

  1. Multicharged Ion-induced simple molecule fragmentation dynamics

    International Nuclear Information System (INIS)

    Tarisien, M.

    2003-10-01

    The aim of this work is to study the dynamics of swift multicharged ion-induced fragmentation of diatomic (CO) and triatomic (CO 2 ) molecules. Performed at the GANIL facility, this study used the Recoil Ion Momentum Spectroscopy technique (RIMS), which consists of a time-of-flight mass spectrometer, coupled with a multi-hit capability position sensitive detector (delay line anode). The high-resolution measurement of the kinetic energy distribution released (KER) during the CO fragmentation points out the limitation of the Coulomb Explosion Model, revealing, for example, the di-cation CO 2 + electronic state contribution in the case of C + /O + fragmentation pathway. Furthermore, the multi-ionization cross section dependence with the orientation of the internuclear axis of CO is compared with a geometrical model calculation. Finally, different behaviours are observed for the dissociation dynamics of a triatomic molecule (CO 2 ). While triple ionization leads mainly to a synchronous concerted fragmentation dynamics, a weak fraction of dissociating molecule follows a sequential dynamics involving CO 2 + metastable states. In the case of double ionization, (CO 2 ) 2+ di-cation dissociation dynamics is asynchronously concerted and has been interpreted using a simple model involving an asymmetrical vibration of the molecule. (author)

  2. The spontaneous synchronized dance of pairs of water molecules

    International Nuclear Information System (INIS)

    Roncaratti, Luiz F.; Cappelletti, David; Pirani, Fernando

    2014-01-01

    Molecular beam scattering experiments have been performed to study the effect of long-range anisotropic forces on the collision dynamics of two small polar molecules. The main focus of this paper is on water, but also ammonia and hydrogen sulphide molecules have been investigated, and some results will be anticipated. The intermolecular distances mainly probed are of the order of 1 nm and therefore much larger than the molecular dimensions. In particular, we have found that the natural electric field gradient, generated by different spatial orientations of the permanent electric dipoles, is able to promote the transformation of free rotations into coupled pendular states, letting the molecular partners involved in the collision complex swinging to and fro around the field direction. This long-ranged concerted motion manifested itself as large increases of the magnitude of the total integral cross section. The experimental findings and the theoretical treatment developed to shed light on the details of the process suggest that the transformation from free rotations to pendular states depends on the rotational level of both molecules, on the impact parameter, on the relative collision velocity, on the dipole moment product and occurs in the time scale of picoseconds. The consequences of this intriguing phenomenon may be important for the interpretation and, in perspective, for the control of elementary chemical and biological processes, given by polar molecules, ions, and free radicals, occurring in several environments under various conditions

  3. The spontaneous synchronized dance of pairs of water molecules

    Energy Technology Data Exchange (ETDEWEB)

    Roncaratti, Luiz F. [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia (Italy); Instituto de Física, Universidade de Brasília, 70910-900 Brasília (Brazil); Cappelletti, David, E-mail: david.cappelletti@unipg.it; Pirani, Fernando [Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia (Italy)

    2014-03-28

    Molecular beam scattering experiments have been performed to study the effect of long-range anisotropic forces on the collision dynamics of two small polar molecules. The main focus of this paper is on water, but also ammonia and hydrogen sulphide molecules have been investigated, and some results will be anticipated. The intermolecular distances mainly probed are of the order of 1 nm and therefore much larger than the molecular dimensions. In particular, we have found that the natural electric field gradient, generated by different spatial orientations of the permanent electric dipoles, is able to promote the transformation of free rotations into coupled pendular states, letting the molecular partners involved in the collision complex swinging to and fro around the field direction. This long-ranged concerted motion manifested itself as large increases of the magnitude of the total integral cross section. The experimental findings and the theoretical treatment developed to shed light on the details of the process suggest that the transformation from free rotations to pendular states depends on the rotational level of both molecules, on the impact parameter, on the relative collision velocity, on the dipole moment product and occurs in the time scale of picoseconds. The consequences of this intriguing phenomenon may be important for the interpretation and, in perspective, for the control of elementary chemical and biological processes, given by polar molecules, ions, and free radicals, occurring in several environments under various conditions.

  4. Paraffin molecule mobility in channel clathrates of urea on spectroscopic NMR relaxation data

    CERN Document Server

    Kriger, Y G; Chekhova, G N

    2001-01-01

    The temperature dependences of the protons spin-lattice relaxation time (T sub I) in the channel clathrates of urea with paraffins are measured. The data on the T sub I are interpreted within the frames of the model of the paraffins molecules and their fragments orientation in the clathrate channels. The dynamics peculiarities are connected with the disproportion effects of these compounds

  5. Laser-induced field-free alignment of the OCS molecule

    International Nuclear Information System (INIS)

    Loriot, V; Tzallas, P; Benis, E P; Hertz, E; Lavorel, B; Charalambidis, D; Faucher, O

    2007-01-01

    We investigate the dynamical alignment of jet-cooled OCS molecules induced by a short laser pulse. The alignment is measured through the orientational contribution of the optical Kerr effect using a second weak laser pulse as a probe. Maximum alignment is observed at conditions close to saturation of ionization. The results are analysed with a quantum mechanical model solving for the rotational dynamics

  6. Formation of tilted smectic-C liquid crystal phase in polar Gay-Berne molecules

    International Nuclear Information System (INIS)

    Saha, J.; Bose, T.R.; Ghosh, D.; Saha, M.

    2005-01-01

    We perform molecular dynamics simulation for a system of Gay-Berne molecules having two terminal dipole moments to generate tilted smectic-C liquid crystal phase. We investigate the effect of dipolar orientation with respect to the long molecular axis on phase behaviour. The study indicates that larger dipolar angle can give rise to greater tilt in molecular organization within a layer

  7. Attosecond dynamics of electrons in molecules and liquids

    Science.gov (United States)

    Woerner, Hans Jakob

    2016-05-01

    The ultrafast motion of electrons and holes following light-matter interaction is fundamental to a broad range of chemical and biophysical processes. In this lecture, I will discuss two recent experiments carried out in our group that measure the atomic-scale motion of charge with attosecond temporal resolution (1 as = 10-18 s). The first experiment is carried out on isolated, spatially oriented molecules in the gas phase. We advance high-harmonic spectroscopy to resolve spatially and temporally the migration of an electron hole immediately following ionization of iodoacetylene, while simultaneously demonstrating extensive control over the process. A multidimensional approach, based on the measurement of both even and odd harmonic orders, enables us to reconstruct both quantum amplitudes and phases of the electronic states with a resolution of ~ 100 as. We separately reconstruct quasi-field-free and laser-controlled charge migration as a function of the spatial orientation of the molecule and determine the shape of the hole created by ionization. The second experiment is carried out on a free-flowing microjet of liquid water. We use an attosecond pulse train synchronized with a near-infrared laser pulse to temporally resolve the process of photoemission from liquid water using the RABBIT technique. We measure a delay on the order of 50 as between electrons emitted from the HOMO of liquid water compared to that of gas-phase water and a substantially reduced modulation contrast of the corresponding sidebands. Since our measurements on solvated water molecules are referenced to isolated ones, the measured delays reflect (i) the photoionization delays caused by electron transport through the aqueous environment and (ii) the effect of solvation on the parent molecule. The relative modulation contrast, in turn, contains information on (iii) the modification of transition amplitudes and (iv) dephasing processes. These experiments make the liquid phase and its fascinating

  8. Preparation of translationally cold neutral molecules.

    Science.gov (United States)

    Di Domenicantonio, Giulia; Bertsche, Benjamin; Osterwalder, Andreas

    2011-01-01

    Efforts at EPFL to obtain translationally cold neutral molecules are described. Active deceleration of polar molecules is performed by confining the molecules in moving three-dimensional electrostatic traps, and by appropriately choosing the velocity of those traps. Alternatively, cold molecules can be obtained by velocity filtering. Here, the velocity of the molecules is not changed, but instead the cold molecules are extracted from a thermal sample by using the competition between the electrostatic force and the centrifugal force inside a bent electrostatic guide for polar molecules.

  9. Random projections and the optimization of an algorithm for phase retrieval

    International Nuclear Information System (INIS)

    Elser, Veit

    2003-01-01

    Iterative phase retrieval algorithms typically employ projections onto constraint subspaces to recover the unknown phases in the Fourier transform of an image, or, in the case of x-ray crystallography, the electron density of a molecule. For a general class of algorithms, where the basic iteration is specified by the difference map, solutions are associated with fixed points of the map, the attractive character of which determines the effectiveness of the algorithm. The behaviour of the difference map near fixed points is controlled by the relative orientation of the tangent spaces of the two constraint subspaces employed by the map. Since the dimensionalities involved are always large in practical applications, it is appropriate to use random matrix theory ideas to analyse the average-case convergence at fixed points. Optimal values of the γ parameters of the difference map are found which differ somewhat from the values previously obtained on the assumption of orthogonal tangent spaces

  10. Random magnetism

    International Nuclear Information System (INIS)

    Tsallis, C.

    1980-03-01

    The 'ingredients' which control a phase transition in well defined system as well as in random ones (e.g. random magnetic systems) are listed and discussed within a somehow unifying perspective. Among these 'ingredients' we find the couplings and elements responsible for the cooperative phenomenon, the topological connectivity as well as possible topological incompatibilities, the influence of new degrees of freedom, the order parameter dimensionality, the ground state degeneracy and finally the 'quanticity' of the system. The general trends, though illustrated in magnetic systems, essentially hold for all phase transitions, and give a basis for connection of this area with Field theory, Theory of dynamical systems, etc. (Author) [pt

  11. Random magnetism

    International Nuclear Information System (INIS)

    Tsallis, C.

    1981-01-01

    The 'ingredients' which control a phase transition in well defined systems as well as in random ones (e.q. random magnetic systems) are listed and discussed within a somehow unifying perspective. Among these 'ingredients' the couplings and elements responsible for the cooperative phenomenon, the topological connectivity as well as possible topological incompatibilities, the influence of new degrees of freedom, the order parameter dimensionality, the ground state degeneracy and finally the 'quanticity' of the system are found. The general trends, though illustrated in magnetic systems, essentially hold for all phase transitions, and give a basis for connection of this area with Field theory, Theory of dynamical systems, etc. (Author) [pt

  12. COURSE D'ORIENTATION

    CERN Multimedia

    COURSE D'ORIENTATION

    2010-01-01

    Coupe d’automne Samedi 25 septembre, certains courageux ont osé affronter le temps pluvieux et frais et se sont rendus aux Pléiades pour participer à la quatrième étape de la coupe Genevoise d’automne. Le Club du CARE-Vevey avait préparé 5 jolis circuits : 3 techniques et 2 faciles. Félicitations à tous les concurrents et plus particulièrement aux vainqueurs de chaque parcours. Les résultats complets sont sur le site du club http://cern.ch/club-orientation. Technique long : 1. Samy Vaehaenen (CO CERN), 2. Clément Poncet (O’Jura), 3. Bernhard Wehrle (CO CERN). Technique moyen : 1. Sampo Vallotton (RTB), 2. Guillaume Ladine (RTB), 3. Anne Godel (CA Rosé). Technique court : 1. Miles Marston (Gimel), 2. Alison High (CARE Vevey), 3. Emese Szwuyog (CO CERN). Facile moyen : 1. Nicolas M&u...

  13. COURSE D'ORIENTATION

    CERN Multimedia

    CLUB D'ORIENTATION

    2010-01-01

      Finale de la coupe d’automne La coupe d’automne organisée par le club d’orientation du CERN s’est terminée ce samedi 23 octobre après 7 épreuves. Les deux dernières courses se sont déroulées en l’espace de 24 heures, puisque le club organisait une course type nocturne vendredi 22 octobre sur le site du CERN et la dernière étape avait lieu dans la forêt de Merdisel sous la forme d’une course aux points samedi 23 après-midi. Les participants avaient à cœur de bien terminer lors de ces deux épreuves pour consolider ou améliorer leur place au classement général. Le classement général de la coupe d’automne, basé sur les 4 meilleurs résultats de la saison, est ainsi le suivant : Circuit ...

  14. Club d’orientation

    CERN Multimedia

    Club d’orientation

    2010-01-01

    On s’approche vers la finale ! Samedi 29 juin, le club d’orientation de Lausanne-Jorat (Canton de Vaud) a accueilli le relais inter-club. Douze équipes de deux coureurs étaient venues s’affronter sur le parcours de type «facile», et vingt-six équipes de trois coureurs du côté «technique». Tous ces parcours étaient proposés sur une zone semi-urbaine où il fallait alterner entre habitations, rues, bois, parc et adapter sa vitesse de course. Le suspens était bien présent notamment sur le relais technique. La victoire est revenue à l’équipe de l’OLG Huttwil composée de Thomas Hofer, Janick Zappa et Philipp Zappa en un temps de 2:14:07. Juste derrière à 50 secondes on trouve l’équipe CO CERN T1 avec Emese&am...

  15. Course d'Orientation

    CERN Multimedia

    Course d'Orientation

    2012-01-01

      Tous à vos boussoles, cap sur une nouvelle saison! Le Club d’Orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose à nouveau une série de courses comptant pour la coupe genevoise. Le coup d’envoi sera donné samedi 17 mars au Flon dans le canton de Vaud  avec une course longue distance. Puis le programme sera le suivant: Samedi 21 avril : Challex Samedi 28 avril : Vulbens Samedi 5 mai : Trelex Samedi 12 mai : Chancy Samedi 19 mai : Lausanne/Sauvabelin Samedi 2 juin: La Faucille Samedi 9 juin: Bonmont/La Rippe Finale Ces courses populaires ont lieu le samedi après-midi, elles sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel, en promenade ou en course. Pour participer aux épreuves sur le territoire français, il faut être en possession soit ...

  16. COURSE D'ORIENTATION

    CERN Multimedia

    Course d'Orientation

    2010-01-01

    Du Mont Mussy à Lamoura C’est au Mont Mussy près de Divonne que s’est déroulée la deuxième course comptant pour la coupe d’automne. Une bonne centaine de participants n’ont pas hésité à venir découvrir, sous un magnifique soleil, les 5 parcours proposés par la famille Williams/Hatzifotiadou. La plupart des participants ont couru en individuel, certains ont choisi de chercher les balises en famille. C’est un effet une possibilité qu’offrent nos courses d’orientation du samedi, à savoir que l’on peut pratiquer individuellement, en famille ou entre amis. Les résultats sur les 5 parcours sont les suivants : Technique long : Yannick Gagneret en 1.08:09, suivi par F. Janod en 1.09:41 et de Bruno Barge en 1.11:23. Technique moyen : Victoire pour Rémi...

  17. Club d'orientation

    CERN Multimedia

    Club d'orientation du CERN

    2010-01-01

    COURSE D’ORIENTATION  1er mai: muguet et balises à Vulbens Les week-ends s’enchainent et les courses aussi. La quatrième manche de la coupe genevoise organisée par le club sous la direction de J. Zosso, J. Iven et W. Heinze a eu lieu sur le site de Genolier (canton de Vaud) samedi dernier. Le soleil a, une nouvelle fois, accompagné les participants sur les cinq circuits proposés. On notera la jolie performance de Sami Vaehaenen élite finlandais (CO CERN) sur le parcours technique long en 49:09 avec une avance de presque 10 mm sur le second concurrent, le junior Clément Poncet (O’Jura). Les résultats complets de cette étape sont consultables en ligne à l’adresse suivante : http://cern.ch/club-orientation. La prochaine étape est prévue dans la forêt de Vulbens (Haute Savoie) samedi 1er mai sur une toute nouvelle carte. Les...

  18. Editorial: International Entrepreneurial Orientation

    Directory of Open Access Journals (Sweden)

    Krzysztof Wach

    2015-06-01

    Full Text Available In recent decades, both the theory of internationalisation of the firm and/or the theory of international business have developed. Recent developments in international business studies prove that entrepreneurial orientation (EO emerges as one of the important potential factors contributing to the intensification of the processes of internationalisation of the firm (Etemad, 2015; Gupta & Gupta, 2015. It seems that international entrepreneurship (IE has been flourishing. The general theory of entrepreneurship indicates that market opportunities are a common and dominant link for all entrepreneurial activities. The entrepreneurship theory refers to the identification or creation opportunities, their evaluation and exploitation. The expansion into new geographic markets is undoubtedly an important market opportunity for growth and development. The internationalisation as a response to the market opportunity takes diverse paths. Based on the in-depth literature search, this issue of our journal aims to determine whether, why and how, in the context of diverse environmental conditions, the pursuit of market opportunities contributes to the increase of internationalisation of the firm (Dimitratos & Plakoyiannaki, 2003; Dimitratos, Voudouris, Plakoyiannaki & Nakos,. 2012; Wach. 2015.

  19. Impression block with orientator

    International Nuclear Information System (INIS)

    Brilin, V I; Ulyanova, O S

    2015-01-01

    Tool review, namely the impression block, applied to check the shape and size of the top of fish as well as to determine the appropriate tool for fishing operation was realized. For multiple application and obtaining of the impress depth of 3 cm and more, the standard volumetric impression blocks with fix rods are used. However, the registered impress of fish is not oriented in space and the rods during fishing are in the extended position. This leads to rods deformation and sinking due to accidental impacts of impression block over the borehole irregularity and finally results in faulty detection of the top end of fishing object in hole. The impression blocks with copy rods and fixed magnetic needle allow estimating the object configuration and fix the position of magnetic needle determining the position of the top end of object in hole. However, the magnetic needle fixation is realized in staged and the rods are in extended position during fishing operations as well as it is in standard design. The most efficient tool is the impression block with copy rods which directs the examined object in the borehole during readings of magnetic needles data from azimuth plate and averaging of readings. This significantly increases the accuracy of fishing toll direction. The rods during fishing are located in the body and extended only when they reach the top of fishing object

  20. Value oriented marketing strategies

    Directory of Open Access Journals (Sweden)

    Stanković Ljiljana

    2009-01-01

    Full Text Available The complexity of business environment imposes the need for continuous change and reexamination of business marketing strategies of enterprises. Theory and practice of strategic management and marketing show that the activities of marketing, which are closely connected to corporate strategy, are the key drivers of growth. There is a positive correlation between competition intensity, marketing strategy and business performance of companies. Even though, managers of many companies don't see a clear connection between marketing strategy and business performance, numerous empirical research show that the companies which possess and efficiently use marketing resources and capabilities are more successful. In knowledge-based economics, the development of value oriented marketing strategies for all participants in the chain is a supposition of the survival, growth and development of companies. Competitive advantage is the essence of any strategy. Acquisition and maintenance of competitive advantage is more successful if the potentials for value creation are used efficiently. The paper examines the critical factors that influence alignment and transformation of marketing strategies in accordance with changes in value estimation. Superior value, is created in different network classes. Theory and practice researches create a reliable basis for the development of new concepts, marketing strategy business models that will contribute to competitive advantage of enterprises and the economy.

  1. CERN Orienteering Club

    CERN Multimedia

    Club d’Orientation du CERN

    2018-01-01

    Calendrier des courses de la Coupe Genevoise – printemps 2018 C’est reparti pour une nouvelle saison ! Le Club d’orientation du CERN, en partenariat avec d’autres clubs de la région, vous propose une série de courses populaires pour ce printemps. Le coup d’envoi sera donné samedi 7 avril à 13h à Trélex dans le canton de Vaud avec une course longue distance. Puis le programme sera le suivant : Samedi 14 avril : Mont Mourex (01) Samedi 21 avril : Pougny (01) Samedi 28 avril : Vulbens (74) Samedi 5 mai : Dorigny (VD) Samedi 19 mai : Prémanon (39) Samedi 26 mai : Chancy (GE) Samedi 2 juin : Monteret (VD) Samedi 9 juin : Bonmont (VD) Ces courses sont ouvertes à tous, quel que soit le niveau, du débutant au sportif confirmé, en famille ou en individuel. Les inscriptions sur un des 5 parcours proposés se font sur place le jour de l&...

  2. Orientation of llama antibodies strongly increases sensitivity of biosensors.

    Science.gov (United States)

    Trilling, Anke K; Hesselink, Thamara; van Houwelingen, Adèle; Cordewener, Jan H G; Jongsma, Maarten A; Schoffelen, Sanne; van Hest, Jan C M; Zuilhof, Han; Beekwilder, Jules

    2014-10-15

    Sensitivity of biosensors depends on the orientation of bio-receptors on the sensor surface. The objective of this study was to organize bio-receptors on surfaces in a way that their analyte binding site is exposed to the analyte solution. VHH proteins recognizing foot-and-mouth disease virus (FMDV) were used for making biosensors, and azides were introduced in the VHH to function as bioorthogonal reactive groups. The importance of the orientation of bio-receptors was addressed by comparing sensors with randomly oriented VHH (with multiple exposed azide groups) to sensors with uniformly oriented VHH (with only a single azide group). A surface plasmon resonance (SPR) chip exposing cyclooctyne was reacted to azide functionalized VHH domains, using click chemistry. Comparison between randomly and uniformly oriented bio-receptors showed up to 800-fold increase in biosensor sensitivity. This technique may increase the containment of infectious diseases such as FMDV as its strongly enhanced sensitivity may facilitate early diagnostics. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. Archives: Orient Journal of Medicine

    African Journals Online (AJOL)

    Items 1 - 26 of 26 ... Archives: Orient Journal of Medicine. Journal Home > Archives: Orient Journal of Medicine. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register · Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives. 1 - 26 of 26 Items ...

  4. Problem-Oriented Project Work

    DEFF Research Database (Denmark)

    Olsen, Poul Bitsch; Pedersen, Nils Kaare

    This book is meant to support problem-oriented learning activities. Problem-orientation concerns the reasoning about lack of knowledge, while project work includes the ethnomethods that are practiced when collectives produce scientific knowledge. This book reflects particular methods related...

  5. Orientation-crowding within contours.

    Science.gov (United States)

    Glen, James C; Dakin, Steven C

    2013-07-15

    We examined how crowding (the breakdown of object recognition in the periphery caused by interference from "clutter") depends on the global arrangement of target and distracting flanker elements. Specifically we probed orientation discrimination using a near-vertical target Gabor flanked by two vertical distractor Gabors (one above and one below the target). By applying variable (opposite-sign) horizontal offsets to the positions of the two flankers we arranged the elements so that on some trials they formed contours with the target and on others they did not. While the presence of flankers generally elevated orientation discrimination thresholds for the target we observe maximal crowding not when flanker and targets were co-aligned but when a small spatial offset was applied to flanker location, so that contours formed between flanker and targets only when the target orientation was cued. We also report that observers' orientation judgments are biased, with target orientation appearing either attracted or repulsed by the global/contour orientation. A second experiment reveals that the sign of this effect is dependent both on observer and on eccentricity. In general, the magnitude of repulsion is reduced with eccentricity but whether this becomes attraction (of element orientation to contour orientation) is dependent on observer. We note however that across observers and eccentricities, the magnitude of repulsion correlates positively with the amount of release from crowding observed with co-aligned targets and flankers, supporting the notion of fluctuating bias as the basis for elevated crowding within contours.

  6. Postdictive modulation of visual orientation.

    Directory of Open Access Journals (Sweden)

    Takahiro Kawabe

    Full Text Available The present study investigated how visual orientation is modulated by subsequent orientation inputs. Observers were presented a near-vertical Gabor patch as a target, followed by a left- or right-tilted second Gabor patch as a distracter in the spatial vicinity of the target. The task of the observers was to judge whether the target was right- or left-tilted (Experiment 1 or whether the target was vertical or not (Supplementary experiment. The judgment was biased toward the orientation of the distracter (the postdictive modulation of visual orientation. The judgment bias peaked when the target and distracter were temporally separated by 100 ms, indicating a specific temporal mechanism for this phenomenon. However, when the visibility of the distracter was reduced via backward masking, the judgment bias disappeared. On the other hand, the low-visibility distracter could still cause a simultaneous orientation contrast, indicating that the distracter orientation is still processed in the visual system (Experiment 2. Our results suggest that the postdictive modulation of visual orientation stems from spatiotemporal integration of visual orientation on the basis of a slow feature matching process.

  7. Postdictive modulation of visual orientation.

    Science.gov (United States)

    Kawabe, Takahiro

    2012-01-01

    The present study investigated how visual orientation is modulated by subsequent orientation inputs. Observers were presented a near-vertical Gabor patch as a target, followed by a left- or right-tilted second Gabor patch as a distracter in the spatial vicinity of the target. The task of the observers was to judge whether the target was right- or left-tilted (Experiment 1) or whether the target was vertical or not (Supplementary experiment). The judgment was biased toward the orientation of the distracter (the postdictive modulation of visual orientation). The judgment bias peaked when the target and distracter were temporally separated by 100 ms, indicating a specific temporal mechanism for this phenomenon. However, when the visibility of the distracter was reduced via backward masking, the judgment bias disappeared. On the other hand, the low-visibility distracter could still cause a simultaneous orientation contrast, indicating that the distracter orientation is still processed in the visual system (Experiment 2). Our results suggest that the postdictive modulation of visual orientation stems from spatiotemporal integration of visual orientation on the basis of a slow feature matching process.

  8. Assessing New Employee Orientation Programs

    Science.gov (United States)

    Acevedo, Jose M.; Yancey, George B.

    2011-01-01

    Purpose: This paper aims to examine the importance of new employee orientation (NEO) programs, the quality of typical NEOs, and how to improve NEOs. Design/methodology/approach: The paper provides a viewpoint of the importance of new employee orientation programs, the quality of typical NEOs, and how to improve NEOs. Findings: Although western…

  9. Patterns of Wildlife Value Orientations

    Science.gov (United States)

    Harry C. Zinn; Michael J. Manfredo; Susan C. Barro

    2002-01-01

    Public value orientations toward wildlife may be growing less utilitarian and more protectionist. To better understand one aspect of this trend, we investigated patterns of wildlife value orientations within families. Using a mail survey, we sampled Pennsylvania and Colorado hunting license holders 50 or older; obtaining a 54% response rate (n = 599). Males (94% of...

  10. Time scale of random sequential adsorption.

    Science.gov (United States)

    Erban, Radek; Chapman, S Jonathan

    2007-04-01

    A simple multiscale approach to the diffusion-driven adsorption from a solution to a solid surface is presented. The model combines two important features of the adsorption process: (i) The kinetics of the chemical reaction between adsorbing molecules and the surface and (ii) geometrical constraints on the surface made by molecules which are already adsorbed. The process (i) is modeled in a diffusion-driven context, i.e., the conditional probability of adsorbing a molecule provided that the molecule hits the surface is related to the macroscopic surface reaction rate. The geometrical constraint (ii) is modeled using random sequential adsorption (RSA), which is the sequential addition of molecules at random positions on a surface; one attempt to attach a molecule is made per one RSA simulation time step. By coupling RSA with the diffusion of molecules in the solution above the surface the RSA simulation time step is related to the real physical time. The method is illustrated on a model of chemisorption of reactive polymers to a virus surface.

  11. Different facets of market orientation

    DEFF Research Database (Denmark)

    Ormrod, Robert P.; Henneberg, Stephan C.

    2009-01-01

    the UK parties generally exhibited similar levels of market orientation on each of the relevant construct dimensions, the German parties had more distinct profiles; thus the applied dimensions of political market orientation show discriminatory power within and across electoral systems. In the UK......In this study we employ the concept of political market orientation to better understand how the main political parties in the UK and Germany relate to other stakeholders in the political sphere through an exploratory content analysis of their core election offering, the manifesto. This study has...... two aims: firstly, we will discuss the different facets of the market orientation of the main UK and German parties in their respective 2005 General Elections through an exploratory content analysis, and secondly, we will compare characteristics of market orientation between the two countries. Whilst...

  12. Customizable Time-Oriented Visualizations

    DEFF Research Database (Denmark)

    Kuhail, Mohammad Amin; Pantazos, Kostas; Lauesen, Søren

    2012-01-01

    Most commercial visualization tools support an easy and quick creation of conventional time-oriented visualizations such as line charts, but customization is limited. In contrast, some academic visualization tools and programming languages support the creation of some customizable time......-oriented visualizations but it is time consuming and hard. To combine efficiency, the effort required to develop a visualization, and customizability, the ability to tailor a visualization, we developed time-oriented building blocks that address the specifics of time (e.g. linear vs. cyclic or point-based vs. interval......-based) and consist of inner customizable parts (e.g. ticks). A combination of the time-oriented and other primitive graphical building blocks allowed the creation of several customizable advanced time-oriented visualizations. The appearance and behavior of the blocks are specified using spreadsheet-like formulas. We...

  13. Epitaxially Grown Films of Standing and Lying Pentacene Molecules on Cu(110) Surfaces

    Science.gov (United States)

    2011-01-01

    Here, it is shown that pentacene thin films (30 nm) with distinctively different crystallographic structures and molecular orientations can be grown under essentially identical growth conditions in UHV on clean Cu(110) surfaces. By X-ray diffraction, we show that the epitaxially oriented pentacene films crystallize either in the “thin film” phase with standing molecules or in the “single crystal” structure with molecules lying with their long axes parallel to the substrate. The morphology of the samples observed by atomic force microscopy shows an epitaxial alignment of pentacene crystallites, which corroborates the molecular orientation observed by X-ray diffraction pole figures. Low energy electron diffraction measurements reveal that these dissimilar growth behaviors are induced by subtle differences in the monolayer structures formed by slightly different preparation procedures. PMID:21479111

  14. Random Decrement

    DEFF Research Database (Denmark)

    Asmussen, J.C.; Ibrahim, S.R.; Brincker, Rune

    Abstraet Thispaper demansirates how to use the Random Decrement (RD) technique for identification o flinear structures subjected to ambient excitation. The theory behind the technique will be presented and guidelines how to choose the different variables will be given. This is done by introducing...

  15. Random Decrement

    DEFF Research Database (Denmark)

    Asmussen, J. C.; Ibrahim, S. R.; Brincker, Rune

    This paper demonstrates how to use the Random Decrement (RD) technique for identification of linear structures subjected to ambient excitation. The theory behind the technique will be presented and guidelines how to choose the different variables will be given. This is done by introducing a new...

  16. Random Decrement

    DEFF Research Database (Denmark)

    Asmussen, J. C.; Ibrahim, R.; Brincker, Rune

    1998-01-01

    This paper demonstrates how to use the Random Decrement (RD) technique for identification of linear structures subjected to ambient excitation. The theory behind the technique will be presented and guidelines how to choose the different variables will be given. This is done by introducing a new...

  17. Random dynamics

    International Nuclear Information System (INIS)

    Bennett, D.L.; Brene, N.; Nielsen, H.B.

    1986-06-01

    The goal of random dynamics is the derivation of the laws of Nature as we know them (standard model) from inessential assumptions. The inessential assumptions made here are expressed as sets of general models at extremely high energies: gauge glass and spacetime foam. Both sets of models lead tentatively to the standard model. (orig.)

  18. Random dynamics

    International Nuclear Information System (INIS)

    Bennett, D.L.

    1987-01-01

    The goal of random dynamics is the derivation of the laws of Nature as we know them (standard model) from inessential assumptions. The inessential assumptions made here are expressed as sets of general models at extremely high energies: Gauge glass and spacetime foam. Both sets of models lead tentatively to the standard model. (orig.)

  19. Random Dynamics

    Science.gov (United States)

    Bennett, D. L.; Brene, N.; Nielsen, H. B.

    1987-01-01

    The goal of random dynamics is the derivation of the laws of Nature as we know them (standard model) from inessential assumptions. The inessential assumptions made here are expressed as sets of general models at extremely high energies: gauge glass and spacetime foam. Both sets of models lead tentatively to the standard model.

  20. Observing electron motion in molecules

    International Nuclear Information System (INIS)

    Chelkowski, S; Yudin, G L; Bandrauk, A D

    2006-01-01

    We study analytically the possibility for monitoring electron motion in a molecule using two ultrashort laser pulses. The first prepares a coherent superposition of two electronic molecular states whereas the second (attosecond pulse) photoionizes the molecule. We show that interesting information about electron dynamics can be obtained from measurement of the photoelectron spectra as a function of the time delay between two pulses. In particular, asymmetries in photoelectron angular distribution provide a simple signature of the electron motion within the initial time-dependent coherently coupled two molecular states. Both asymmetries and electron spectra show very strong two-centre interference patterns. We illustrate these effects using as an example a dissociating hydrogen molecular ion probed by the attosecond pulses

  1. Tunneling Ionization of Diatomic Molecules

    DEFF Research Database (Denmark)

    Svensmark, Jens Søren Sieg

    2016-01-01

    When a molecule is subject to a strong laser field, there is a probability that an electron can escape, even though the electrons are bound by a large potential barrier. This is possible because electrons are quantum mechanical in nature, and they are therefore able to tunnel through potential...... barriers, an ability classical particles do not possess. Tunnelling is a fundamental quantum mechanical process, a process that is distinctly non-classical, so solving this tunnelling problem is not only relevant for molecular physics, but also for quantum theory in general. In this dissertation the theory...... of tunneling ionizaion of molecules is presented and the results of numerical calculations are shown. One perhaps surprising result is, that the frequently used Born-Oppenheimer approximation breaks down for weak fields when describing tunneling ionization. An analytic theory applicable in the weak-field limit...

  2. Physics of atoms and molecules

    International Nuclear Information System (INIS)

    Bransden, B.H.; Joachain, C.J.

    1983-01-01

    This book presents a unified account of the physics of atoms and molecules at a level suitable for second- and third-year undergraduate students of physics and physical chemistry. Following a brief historical introduction to the subject the authors outline the ideas and approximation methods of quantum mechanics to be used later in the book. Six chapters look at the structure of atoms and the interactions between atoms and electromagnetic radiation. The authors then move on to describe the structure of molecules and molecular spectra. Three chapters deal with atomic collisions, the scattering of electrons by atoms and the scattering of atoms by atoms. The concluding chapter considers a few of the many important applications of atomic physics within astrophysics, laser technology, and nuclear fusion. Problems are given at the end of each chapter, with hints at the solutions in an appendix. Other appendices include various special topics and derivations together with useful tables of units. (author)

  3. Current-induced switching of magnetic molecules on topological insulator surfaces

    Science.gov (United States)

    Locane, Elina; Brouwer, Piet W.

    2017-03-01

    Electrical currents at the surface or edge of a topological insulator are intrinsically spin polarized. We show that such surface or edge currents can be used to switch the orientation of a molecular magnet weakly coupled to the surface or edge of a topological insulator. For the edge of a two-dimensional topological insulator as well as for the surface of a three-dimensional topological insulator the application of a well-chosen surface or edge current can lead to a complete polarization of the molecule if the molecule's magnetic anisotropy axis is appropriately aligned with the current direction. For a generic orientation of the molecule a nonzero but incomplete polarization is obtained. We calculate the probability distribution of the magnetic states and the switching rates as a function of the applied current.

  4. Electrondriven processes in polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    McKoy, Vincent [California Inst. of Technology (CalTech), Pasadena, CA (United States)

    2017-03-20

    This project developed and applied scalable computational methods to obtain information about low-energy electron collisions with larger polyatomic molecules. Such collisions are important in modeling radiation damage to living systems, in spark ignition and combustion, and in plasma processing of materials. The focus of the project was to develop efficient methods that could be used to obtain both fundamental scientific insights and data of practical value to applications.

  5. Intersystem crossing in complex molecules

    International Nuclear Information System (INIS)

    Pappalardo, R.G.

    1980-01-01

    The general question of singlet-triplet intersystem crossing is addressed in the context of large organic molecules, i.e., ''complex'' molecules capable of self-relaxation in the absence of collisions. Examples of spectral properties of such molecules in the vapor phase are discussed, relying on extensive Russian literature in this area. Formal expressions for the relaxation rate in the electronic excited states are derived on the basis of the formalism of collision theory, and are applied to the specific case of intersystem crossing. The derivation of the ''energy-gap'' law for triplet-singlet conversion in aromatic hydrocarbons is briefly outlined. The steep rise of internal conversion rates as a function of excess excitation energy, and its competition with the intersystem crossing process, are reviewed for the case of naphthalene vapor. A general expression for the spin-orbit interaction Hamiltonian in molecular systems is outlined. Experimental observations on singlet-triplet conversion rates and the factors that can drastically affect such rates are discussed, with emphasis on the ''in- ternal'' and ''external'' heavy-atom effects. Basic relations of ESR spectroscopy and magnetophotoselection are reviewed. Technological implications of the singlet-triplet crossing in complex molecules are discussed in the context of chelate lasers, dye lasers and luminescent displays. Effects related to singlet-triplet crossing, and generally to excited-state energy-transfer in biological systems, are exemplified by the role of aromatic amino-acids in the phosphorescence of proteins, by some recent studies of energy-transfer in models of biomembranes, and by the clustering of triplet-energy donor-acceptor pairs in micelles

  6. Cellular Adhesion and Adhesion Molecules

    OpenAIRE

    SELLER, Zerrin

    2014-01-01

    In recent years, cell adhesion and cell adhesion molecules have been shown to be important for many normal biological processes, including embryonic cell migration, immune system functions and wound healing. It has also been shown that they contribute to the pathogenesis of a large number of common human disorders, such as rheumatoid arthritis and tumor cell metastasis in cancer. In this review, the basic mechanisms of cellular adhesion and the structural and functional features of adhes...

  7. Electron interactions with polar molecules

    International Nuclear Information System (INIS)

    Garrett, W.R.

    1981-01-01

    A description is given of a number of the features of discrete and continuous spectra of electrons interacting with polar molecules. Attention is focused on the extent to which theoretical predictions concerning cross sections, resonances, and bound states are strongly influenced by the various approximations that are so ubiquitous in the treatment of such problems. Similarly, threshold scattering and photodetachment processes are examined for the case of weakly bound dipole states whose higher members overlap the continuum

  8. Chromosome Gene Orientation Inversion Networks (GOINs) of Plasmodium Proteome.

    Science.gov (United States)

    Quevedo-Tumailli, Viviana F; Ortega-Tenezaca, Bernabé; González-Díaz, Humbert

    2018-03-02

    The spatial distribution of genes in chromosomes seems not to be random. For instance, only 10% of genes are transcribed from bidirectional promoters in humans, and many more are organized into larger clusters. This raises intriguing questions previously asked by different authors. We would like to add a few more questions in this context, related to gene orientation inversions. Does gene orientation (inversion) follow a random pattern? Is it relevant to biological activity somehow? We define a new kind of network coined as the gene orientation inversion network (GOIN). GOIN's complex network encodes short- and long-range patterns of inversion of the orientation of pairs of gene in the chromosome. We selected Plasmodium falciparum as a case of study due to the high relevance of this parasite to public health (causal agent of malaria). We constructed here for the first time all of the GOINs for the genome of this parasite. These networks have an average of 383 nodes (genes in one chromosome) and 1314 links (pairs of gene with inverse orientation). We calculated node centralities and other parameters of these networks. These numerical parameters were used to study different properties of gene inversion patterns, for example, distribution, local communities, similarity to Erdös-Rényi random networks, randomness, and so on. We find clues that seem to indicate that gene orientation inversion does not follow a random pattern. We noted that some gene communities in the GOINs tend to group genes encoding for RIFIN-related proteins in the proteome of the parasite. RIFIN-like proteins are a second family of clonally variant proteins expressed on the surface of red cells infected with Plasmodium falciparum. Consequently, we used these centralities as input of machine learning (ML) models to predict the RIFIN-like activity of 5365 proteins in the proteome of Plasmodium sp. The best linear ML model found discriminates RIFIN-like from other proteins with sensitivity and

  9. A single-molecule diode

    Science.gov (United States)

    Elbing, Mark; Ochs, Rolf; Koentopp, Max; Fischer, Matthias; von Hänisch, Carsten; Weigend, Florian; Evers, Ferdinand; Weber, Heiko B.; Mayor, Marcel

    2005-01-01

    We have designed and synthesized a molecular rod that consists of two weakly coupled electronic π -systems with mutually shifted energy levels. The asymmetry thus implied manifests itself in a current–voltage characteristic with pronounced dependence on the sign of the bias voltage, which makes the molecule a prototype for a molecular diode. The individual molecules were immobilized by sulfur–gold bonds between both electrodes of a mechanically controlled break junction, and their electronic transport properties have been investigated. The results indeed show diode-like current–voltage characteristics. In contrast to that, control experiments with symmetric molecular rods consisting of two identical π -systems did not show significant asymmetries in the transport properties. To investigate the underlying transport mechanism, phenomenological arguments are combined with calculations based on density functional theory. The theoretical analysis suggests that the bias dependence of the polarizability of the molecule feeds back into the current leading to an asymmetric shape of the current–voltage characteristics, similar to the phenomena in a semiconductor diode. PMID:15956208

  10. The largest molecules in space

    International Nuclear Information System (INIS)

    Greenberg, J.M.

    1983-01-01

    The bulk of complex molecules in the space between the stars is shown to be in the small frozen particles of interstellar dust. Each dust grain typically contains some 10 9 atoms of oxygen, carbon and nitrogen in an amorphous molecular mixture. As a result of chemical processing of the particles by ultraviolet photons over times spanning proportional10 8 -10 9 years a substantial portion of each dust grain is converted into complex organic molecules whose maximum molecular weight is limited only by the size of the grain. Laboratory studies of evolution of analog grain materials shows that molecular weights of the order of 500 are readily created and that there is an excellent probability of much more complex molecules being produced. The organic dust component constitutes about one tenth of a percent of the total mass of the Milky Way and far outweighs any estimates of the total mass of all the planets. A planet like the earth is continually accreting matter from space and there was a high probability that in the first five hundred million years after its crust formed it passed through several dark clouds and accreted from a hundred million to ten thousand million tonnes of the organic material of the interstellar dust during each passage. It is suggested that this rain of material could have provided the molecular templates for the origin of life. (orig.)

  11. Electric moments in molecule interferometry

    International Nuclear Information System (INIS)

    Eibenberger, Sandra; Gerlich, Stefan; Arndt, Markus; Tuexen, Jens; Mayor, Marcel

    2011-01-01

    We investigate the influence of different electric moments on the shift and dephasing of molecules in a matter wave interferometer. Firstly, we provide a quantitative comparison of two molecules that are non-polar yet polarizable in their thermal ground state and that differ in their stiffness and response to thermal excitations. While C 25 H 20 is rather rigid, its larger derivative C 49 H 16 F 52 is additionally equipped with floppy side chains and vibrationally activated dipole moment variations. Secondly, we elucidate the role of a permanent electric dipole momentby contrasting the quantum interference pattern of a (nearly) non-polar and a polar porphyrin derivative. We find that a high molecular polarizability and even sizeable dipole moment fluctuations are still well compatible with high-contrast quantum interference fringes. The presence of permanent electric dipole moments, however, can lead to a dephasing and rapid degradation of the quantum fringe pattern already at moderate electric fields. This finding is of high relevance for coherence experiments with large organic molecules, which are generally equipped with strong electric moments.

  12. Biomass equations for forest regrowth in the eastern Amazon using randomized branch sampling Equações alométricas para estimativa de biomassa de floresta secundária na Amazônia Oriental usando amostragem aleatória de ramos

    Directory of Open Access Journals (Sweden)

    Mark Jonathan Ducey

    2009-01-01

    Full Text Available Forest regrowth occupies an extensive and increasing area in the Amazon basin, but accurate assessment of the impact of regrowth on carbon and nutrient cycles has been hampered by a paucity of available allometric equations. We develop pooled and species-specific equations for total aboveground biomass for a study site in the eastern Amazon that had been abandoned for 15 years. Field work was conducted using randomized branch sampling, a rapid technique that has seen little use in tropical forests. High consistency of sample paths in randomized branch sampling, as measured by the standard error of individual paths (14%, suggests the method may provide substantial efficiencies when compared to traditional procedures. The best fitting equations in this study used the traditional form Y=a×DBHb, where Y is biomass, DBH is diameter at breast height, and a and b are both species-specific parameters. Species-specific equations of the form Y=a(BA×H, where Y is biomass, BA is tree basal area, H is tree height, and a is a species-specific parameter, fit almost as well. Comparison with previously published equations indicated errors from -33% to +29% would have occurred using off-site relationships. We also present equations for stemwood, twigs, and foliage as biomass components.Florestas secundárias ocupam uma área extensa e crescente na bacia Amazônica, porém determinações acuradas do impacto dessas florestas nos ciclos de carbono e nutrientes têm sido dificultadas pelo número reduzido de equações alométricas. Neste estudo, nós desenvolvemos equações em nível de comunidade e espécies individuais para estimar a biomassa total da parte aérea de uma floresta secundária com 15 anos de idade na Amazônia oriental. O trabalho de campo utilizou amostragem aleatória de ramos, que é uma técnica rápida, porém pouco utilizada em florestas tropicais. Baseada no erro padrão da série de segmentos individuais (14%, a consistência da s

  13. Classical kinematic model for direct reactions of oriented reagents

    International Nuclear Information System (INIS)

    Schechter, I.; Prisant, M.G.; Levine, R.D.

    1987-01-01

    A simple kinematic model based on the concept of an orientation-dependent critical configuration for reaction is introduced and applied. The model serves two complementary purposes. In the predictive mode the model provides an easily implemented procedure for computing the reactivity of oriented reagents (including those actually amenable to measure) from a given potential energy surface. The predictions of the model are compared against classical trajectory results for the H + D 2 reaction. By use of realistic potential energy surfaces the model is applied to the Li + HF and O + HCl reactions where the HX molecules are pumped by a polarized laser. A given classical trajectory is deemed reactive or not according to whether it can surmount the barrier at that particular orientation. The essential difference with the model of Levine and Bernstein is that the averaging over initial conditions is performed by using a Monte Carlo integration. One can therefore use the correct orientation-dependent shape (and not only height) of the barrier to reaction and, furthermore, use oriented or aligned reagents. Since the only numerical step is a Monte Carlo sampling of initial conditions, very many trajectories can be run. This suffices to determine the reaction cross section for different initial conditions. To probe the products, they have employed the kinematic approach of Elsum and Gordon. The result is a model where, under varying initial conditions, examining final-state distributions or screening different potential energy surfaces can be efficiently carried out

  14. Texture orientation of glancing angle deposited copper nanowire arrays

    International Nuclear Information System (INIS)

    Alouach, H.; Mankey, G.J.

    2004-01-01

    Self-assembled copper nanowires were deposited on native oxide Si(100) substrates using glancing angle deposition with and without substrate rotation. Wire morphology, texture and crystallographic orientation are strongly dependent on the deposition parameters. A method for determining the preferred crystal orientation is described. This orientation is found to be different from what is expected from the geometric orientation of the wires. For wires deposited without substrate rotation, the face-centered-cubic (fcc)(111) crystal orientation, which corresponds to the close-packed, low surface energy (111) plane of copper, lies between the long axis of the wire and that normal to the substrate. X-ray diffraction data show that the wires exhibit bundling behavior perpendicular to the plane of incidence. For samples deposited with azimuthal rotation of the substrate, the fcc(111) directions in the wires are evenly distributed in a cone around the long axis of the wires, which point normal to the substrate. When the substrate is rotated during deposition at an angle of 75 deg., the wires exhibit a strong fcc(220) texture. These observations show that wires deposited with substrate rotation are highly textured and have random orientations in the plane of the substrate

  15. The influence of career orientations on subjective work experiences

    Directory of Open Access Journals (Sweden)

    Melinde Coetzee

    2010-11-01

    Research purpose: The study empirically assessed the causal influence of individuals’ career orientations on their perceived life satisfaction, job or career satisfaction, sense of happiness and their perceptions of work as a valuable activity as aspects of their subjective work experiences. Motivation for study: From an organisational perspective, research on individuals’ inner definitions of career success and satisfaction is needed to guide current selection, placement, development, reward and retention practices. Research design, approach and method: A quantitative survey was conducted on a random sample of 2997 participants at predominantly managerial and supervisory level in the service industry. The measuring instruments consisted of an adapted five-factor career orientations model of the Career Orientations Inventory and a 4-item global subjective work experiences scale. Structural equation modelling (SEM was conducted to achieve the aim of the study. Main findings/results: Statistically significant causal relationships were observed between the career orientations and subjective work experiences variables. Practical implications: Individuals’ career orientations influence their general sense of life and job or career satisfaction, happiness and perceptions of work as a valuable activity. Organisations concerned with the retention of staff need to find a way of aligning individuals’ career needs and motives with the goals and aspirations of the organisation. Contribution/value-add: The research confirms the need for assessing the inner career orientations of employees as these provide valuable information regarding the motives and values driving individuals’ career decision making and subjective experiences of their working lives.

  16. The equivalent internal orientation and position noise for contour integration.

    Science.gov (United States)

    Baldwin, Alex S; Fu, Minnie; Farivar, Reza; Hess, Robert F

    2017-10-12

    Contour integration is the joining-up of local responses to parts of a contour into a continuous percept. In typical studies observers detect contours formed of discrete wavelets, presented against a background of random wavelets. This measures performance for detecting contours in the limiting external noise that background provides. Our novel task measures contour integration without requiring any background noise. This allowed us to perform noise-masking experiments using orientation and position noise. From these we measure the equivalent internal noise for contour integration. We found an orientation noise of 6° and position noise of 3 arcmin. Orientation noise was 2.6x higher in contour integration compared to an orientation discrimination control task. Comparing against a position discrimination task found position noise in contours to be 2.4x lower. This suggests contour integration involves intermediate processing that enhances the quality of element position representation at the expense of element orientation. Efficiency relative to the ideal observer was lower for the contour tasks (36% in orientation noise, 21% in position noise) compared to the controls (54% and 57%).

  17. Low-temperature nuclear orientation

    International Nuclear Information System (INIS)

    Stone, N.J.; Postma, H.

    1986-01-01

    This book comprehensively surveys the many aspects of the low temperature nuclear orientation method. The angular distribution of radioactive emissions from nuclei oriented by hyperfine interactions in solids, is treated experimentally and theoretically. A general introductory chapter is followed by formal development of the theory of the orientation process and the anisotropic emission of decay products from oriented nuclei, applied to radioactive decay and to reactions. Five chapters on applications to nuclear physics cover experimental studies of alpha, beta and gamma emission, nuclear moment measurement and level structure information. Nuclear orientation studies of parity non-conservation and time reversal asymmetry are fully described. Seven chapters cover aspects of hyperfine interactions, magnetic and electric, in metals, alloys and insulating crystals, including ordered systems. Relaxation phenomena and the combined technique of NMR detection using oriented nuclei are treated at length. Chapters on the major recent development of on-line facilities, giving access to short lived nuclei far from stability, on the use of nuclear orientation for thermometry below 1 Kelvin and on technical aspects of the method complete the main text. Extensive appendices, table of relevant parameters and over 1000 references are included to assist the design of future experiments. (Auth.)

  18. Oriented active shape models.

    Science.gov (United States)

    Liu, Jiamin; Udupa, Jayaram K

    2009-04-01

    Active shape models (ASM) are widely employed for recognizing anatomic structures and for delineating them in medical images. In this paper, a novel strategy called oriented active shape models (OASM) is presented in an attempt to overcome the following five limitations of ASM: 1) lower delineation accuracy, 2) the requirement of a large number of landmarks, 3) sensitivity to search range, 4) sensitivity to initialization, and 5) inability to fully exploit the specific information present in the given image to be segmented. OASM effectively combines the rich statistical shape information embodied in ASM with the boundary orientedness property and the globally optimal delineation capability of the live wire methodology of boundary segmentation. The latter characteristics allow live wire to effectively separate an object boundary from other nonobject boundaries with similar properties especially when they come very close in the image domain. The approach leads to a two-level dynamic programming method, wherein the first level corresponds to boundary recognition and the second level corresponds to boundary delineation, and to an effective automatic initialization method. The method outputs a globally optimal boundary that agrees with the shape model if the recognition step is successful in bringing the model close to the boundary in the image. Extensive evaluation experiments have been conducted by utilizing 40 image (magnetic resonance and computed tomography) data sets in each of five different application areas for segmenting breast, liver, bones of the foot, and cervical vertebrae of the spine. Comparisons are made between OASM and ASM based on precision, accuracy, and efficiency of segmentation. Accuracy is assessed using both region-based false positive and false negative measures and boundary-based distance measures. The results indicate the following: 1) The accuracy of segmentation via OASM is considerably better than that of ASM; 2) The number of landmarks

  19. Deconstructing sexual orientation: understanding the phenomena of sexual orientation.

    Science.gov (United States)

    Stein, T S

    1997-01-01

    The very terms of a debate about whether or not sexual orientation is primarily a biological phenomenon fail to consider the complex origins of the phenomenon. Deconstruction of the term "homosexuality" shows that it refers to multiple factors which cannot be studied as or subsumed under a unitary concept. Adequate understanding of sexual orientation must consider the developmental, interpersonal, experiential, and cultural dimensions of sexuality, as well as any biological contributions to sexual attraction, behavior, and identity.

  20. Femtosecond time-resolved studies of coherent vibrational Raman scattering in large gas-phase molecules

    International Nuclear Information System (INIS)

    Hayden, C.C.; Chandler, D.W.

    1995-01-01

    Results are presented from femtosecond time-resolved coherent Raman experiments in which we excite and monitor vibrational coherence in gas-phase samples of benzene and 1,3,5-hexatriene. Different physical mechanisms for coherence decay are seen in these two molecules. In benzene, where the Raman polarizability is largely isotropic, the Q branch of the vibrational Raman spectrum is the primary feature excited. Molecules in different rotational states have different Q-branch transition frequencies due to vibration--rotation interaction. Thus, the macroscopic polarization that is observed in these experiments decays because it has many frequency components from molecules in different rotational states, and these frequency components go out of phase with each other. In 1,3,5-hexatriene, the Raman excitation produces molecules in a coherent superposition of rotational states, through (O, P, R, and S branch) transitions that are strong due to the large anisotropy of the Raman polarizability. The coherent superposition of rotational states corresponds to initially spatially oriented, vibrationally excited, molecules that are freely rotating. The rotation of molecules away from the initial orientation is primarily responsible for the coherence decay in this case. These experiments produce large (∼10% efficiency) Raman shifted signals with modest excitation pulse energies (10 μJ) demonstrating the feasibility of this approach for a variety of gas phase studies. copyright 1995 American Institute of Physics