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Sample records for theory ii investigating

  1. Theoretical and Experimental Investigations of (I) Reaction Kinetics. (II) Theory of Liquids, and (III) Optical Rotation

    Science.gov (United States)

    1975-02-14

    AUTHOR(’.) S. CONTRACT OR GRANT NUMBER(s) Henry Eyring, Principal InvestigatorAAR Dl14G9 0 9. PERFORMING ORGANIZATION NAME AND A3DRESS 10. PROGRAM...environmcntal pollution. 16 In the bulk of soil, the pesticide disappears by diffusion and a chemica ! reacLion; the rate processes considered on the sui-face of

  2. Theory of function spaces II

    CERN Document Server

    Triebel, Hans

    1992-01-01

    Theory of Function Spaces II deals with the theory of function spaces of type Bspq and Fspq as it stands at the present. These two scales of spaces cover many well-known function spaces such as Hölder-Zygmund spaces, (fractional) Sobolev spaces, Besov spaces, inhomogeneous Hardy spaces, spaces of BMO-type and local approximation spaces which are closely connected with Morrey-Campanato spaces. Theory of Function Spaces II is self-contained, although it may be considered an update of the author’s earlier book of the same title. The book’s 7 chapters start with a historical survey of the subject, and then analyze the theory of function spaces in Rn and in domains, applications to (exotic) pseudo-differential operators, and function spaces on Riemannian manifolds. ------ Reviews The first chapter deserves special attention. This chapter is both an outstanding historical survey of function spaces treated in the book and a remarkable survey of rather different techniques developed in the last 50 years. It is s...

  3. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Réal, Florent; Wåhlin, Pernilla

    2009-01-01

    the universality of this value by considering "extreme" study cases, namely, neutral and charged isoelectronic f0 actinide compounds (ThO2, PaO2+, UO22+, UN2, CUO, and NpO23+). We find for these compounds that μ(opt)=0.3 a.u. but show that 0.4 a.u. is still acceptable. This is a promising result...... in the investigation of a universal range separation. The accuracy of the currently best MC-srDFT (μ=0.3 a.u.) approach has also been tested for equilibrium geometries. Though it performs as well as wave function theory and DFT for static-correlation-free systems, it fails in describing the neptunyl (VII) ion NpO23......+ where static correlation is significant; bending is preferred at the MC-srDFT (μ=0.3 a.u.) level, whereas the molecule is known to be linear. This clearly shows the need for better short-range functionals, especially for the description of the short-range exchange. It also suggests that the bending...

  4. The multiple conformational charge states of zinc(II) coordination by 2His-2Cys oligopeptide investigated by ion mobility-mass spectrometry, density functional theory and theoretical collision cross sections.

    Science.gov (United States)

    Wagoner, Stephanie M; Deeconda, Manogna; Cumpian, Kayleah L; Ortiz, Rafael; Chinthala, Swetha; Angel, Laurence A

    2016-12-01

    Whether traveling wave ion mobility-mass spectrometry (IM-MS), B3LYP/LanL2DZ density functional theory, and ion size scaled Lennard-Jones (LJ) collision cross sections (CCS) from the B3LYP optimized structures could be used to determine the type of Zn(II) coordination by the oligopeptide acetyl-His1 -Cys2 -Gly3 -Pro4 -Tyr5 -His6 -Cys7 (amb5 ) was investigated. The IM-MS analyses of a pH titration of molar equivalents of Zn(II):amb5 showed that both negatively and positively charged complexes formed and coordination of Zn(II) increased as the His and Cys deprotonated near their pKa values. The B3LYP method was used to generate a series of alternative coordination structures to compare with the experimental results. The method predicted that the single negatively charged complex coordinated Zn(II) in a distorted tetrahedral geometry via the 2His-2Cys substituent groups, whereas, the double negatively charged and positively charged complexes coordinated Zn(II) via His, carbonyl oxygens and the C-terminus. The CCS of the B3LYP complexes were calculated using the LJ method and compared with those measured by IM-MS for the various charge state complexes. The LJ method provided CCS that agreed with five of the alternative distorted tetrahedral and trigonal bipyramidal coordinations for the doubly charged complexes, but provided CCS that were 15 to 31 Å2 larger than those measured by IM-MS for the singly charged complexes. Collision-induced dissociation of the Zn(II) complexes and a further pH titration study of amb5B , which included amidation of the C-terminus, suggested that the 2His-2Cys coordination was more significant than coordinations that included the C-terminus. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  5. Investigations in Elementary Particle Theory

    Energy Technology Data Exchange (ETDEWEB)

    Weiler, Thomas J. [Vanderbilt Univ., Nashville, TN (United States); Kephart, Thomas W. [Vanderbilt Univ., Nashville, TN (United States); Scherrer, Robert J. [Vanderbilt Univ., Nashville, TN (United States)

    2014-07-02

    The research interests of our three Co-PI’s complement each other very well. Kephart works mainly on models of particle unification in four or higher dimensions, on aspects of gravity such as inflation, black-holes, and the very early Universe, and on applications of knot theory and topology to various physical systems (including gluon dynamics). Scherrer works mainly on aspects of the intermediate-aged Universe, including dark matter and dark energy, and particle physics in the early Universe. Weiler works mainly on neutrino physics, dark matter signatures, and extreme particle-astrophysics in the late Universe, including origins of the highest-energy cosmic-rays and gamma-rays, and the future potential of neutrino astrophysics. Kephart and Weiler have lately devoted some research attention to the LHC and its reach for probing physics beyond the Standard Model. During the 3-year funding period, our grant supported one postdoc (Chiu Man Ho) and partially supported two students, Peter Denton and Lingjun Fu. Chiu Man collaborated with all three of the Co-PI’s during the 3-year funding period and published 16 refereed papers. Chiu Man has gone on to a postdoc with Steve Hsu at Michigan State University. Denton and Fu will both receive their PhDs during the 2014-15 academic year. The total number of our papers published in refereed journals by the three co-PIs during the period of this grant (2011-present) is 54. The total number of talks given by the group members during this time period, including seminars, colloquia, and conference presentations, is 47. Some details of the accomplishments of our DOE funded researchers during the grant period include Weiler being named a Simons Fellow in 2013. He presented an invited TEDx talk in 2012. His paper on closed timelike curves (2013) garnered a great deal of national publicity. Scherrer’s paper on the “little rip” (2011) fostered a new area of cosmological research, and the name “little rip” has now entered

  6. Introduction to string and superstring theory II

    Energy Technology Data Exchange (ETDEWEB)

    Peskin, M.E.

    1987-03-01

    Conformal field theory is reviewed, then conformal invariance is used to rederive the basic results on the embedding dimensionality for bosonic and fermionic strings. The spectrum of the bosonic and the computation of scattering amplitudes are discussed. The formalism used is extended to clarify the origin of Yang-Mills gauge invariance in the open bosonic string theory. The question of the general-coordinate gauge invariance of string theory is addressed, presenting two disparate viewpoints on this question. A brief introduction is then given of the reduction from the idealized string theory in 10 extended dimensions to more realistic solutions in which all but 4 of these dimensions are compactified. The state of knowledge about the space-time supersymmetry of the superstring from the covariant viewpoint is outlined. An approach for identifying possible 6-dimensional spaces which might represent the form of the compact dimensions is discussed, and the orbifold scheme of compactification is presented. 77 refs., 18 figs. (LEW)

  7. 'Theory of mind' II: Difficulties and critiques.

    Science.gov (United States)

    Plastow, Michael

    2012-08-01

    'Theory of mind' will be further examined firstly by looking at the experimental situation that was used to put forward this notion. A fundamental difficulty regarding the failure of 'theory of mind' to account for the misunderstandings of everyday life will be discussed. Other difficulties in the experimental conceptualisation of this notion will then be studied. Critiques that have previously been made of 'theory of mind' will also be examined. 'Theory of mind' proposes an ideal of limpid understanding of the other. It is argued here that this notion of mind-reading is belied by its failure in our everyday lives. The experimental results by which this notion was proposed are neither sensitive nor specific. It is argued that there is also a fundamental error in this conception and its experimental design due to assessing a second-person phenomenon by a third-person method. Critiques of 'theory of mind' emphasise the epistemological difficulties and the fact that it is a poor explanation for the interactions of non-autistic subjects.

  8. Lagrangian intersection Floer theory anomaly and obstruction, part II

    CERN Document Server

    Fukaya, Kenji; Ohta, Hiroshi; Ono, Kaoru

    2009-01-01

    This is a two-volume series research monograph on the general Lagrangian Floer theory and on the accompanying homological algebra of filtered A_\\infty-algebras. This book provides the most important step towards a rigorous foundation of the Fukaya category in general context. In Volume I, general deformation theory of the Floer cohomology is developed in both algebraic and geometric contexts. An essentially self-contained homotopy theory of filtered A_\\infty algebras and A_\\infty bimodules and applications of their obstruction-deformation theory to the Lagrangian Floer theory are presented. Volume II contains detailed studies of two of the main points of the foundation of the theory: transversality and orientation. The study of transversality is based on the virtual fundamental chain techniques (the theory of Kuranishi structures and their multisections) and chain level intersection theories. A detailed analysis comparing the orientations of the moduli spaces and their fiber products is carried out. A self-co...

  9. Theory of Aircraft Flight. Aerospace Education II.

    Science.gov (United States)

    Elmer, James D.

    This revised textbook, one in the Aerospace Education II series, provides answers to many questions related to airplanes and properties of air flight. The first chapter provides a description of aerodynamic forces and deals with concepts such as acceleration, velocity, and forces of flight. The second chapter is devoted to the discussion of…

  10. Defects and diffusion, theory & simulation II

    CERN Document Server

    Fisher, David J

    2010-01-01

    This second volume in a new series covering entirely general results in the fields of defects and diffusion includes 356 abstracts of papers which appeared between the end of 2009 and the end of 2010. As well as the abstracts, the volume includes original papers on theory/simulation, semiconductors and metals: ""Predicting Diffusion Coefficients from First Principles ..."" (Mantina, Chen & Liu), ""Gouge Assessment for Pipes ..."" (Meliani, Pluvinage & Capelle), ""Simulation of the Impact Behaviour of ... Hollow Sphere Structures"" (Ferrano, Speich, Rimkus, Merkel & Öchsner), ""Elastic-Plastic

  11. Early Tests of Piagetian Theory Through World War II.

    Science.gov (United States)

    Beins, Bernard C

    2016-01-01

    Psychologists recognized the importance of Jean Piaget's theory from its inception. Within a year of the appearance of his first book translated into English, The Language and Thought of the Child (J. Piaget, 1926) , it had been reviewed and welcomed; shortly thereafter, psychologists began testing the tenets of the theory empirically. The author traces the empirical testing of his theory in the 2 decades following publication of his initial book. A review of the published literature through the World War II era reveals that the research resulted in consistent failure to support the theoretical mechanisms that Piaget proposed. Nonetheless, the theory ultimately gained traction to become the bedrock of developmental psychology. Reasons for its persistence may include a possible lack of awareness by psychologists about the lack of empirical support, its breadth and complexity, and a lack of a viable alternate theory. As a result, the theory still exerts influence in psychology even though its dominance has diminished.

  12. Rethinking Dabrowski's Theory II: It's Not All Flat Here

    Science.gov (United States)

    Piechowski, Michael M.

    2017-01-01

    Unilevel disintegration, the second level in Dabrowski's theory, does not have a structure comparable to the higher levels. It also lacks direction. If so, one is bound to ask what is developmental about it and what, in fact, is developing in level II. Two classsic studies and one of highly gifted adults show three possible kinds of emotional…

  13. Theory of Aircraft Flight. Aerospace Education II. Instructional Unit I.

    Science.gov (United States)

    Elmer, James D.

    This publication provides guidelines for teachers using the Aerospace Education II series publication entitled "Theory of Aircraft Flight." The organization of the guide for each chapter is according to objectives (traditional and behavioral), suggested outline, orientation, suggested key points, suggestions for teaching, instructional…

  14. Exotic dual of type II double field theory

    Science.gov (United States)

    Bergshoeff, Eric A.; Hohm, Olaf; Riccioni, Fabio

    2017-04-01

    We perform an exotic dualization of the Ramond-Ramond fields in type II double field theory, in which they are encoded in a Majorana-Weyl spinor of O (D , D). Starting from a first-order master action, the dual theory in terms of a tensor-spinor of O (D , D) is determined. This tensor-spinor is subject to an exotic version of the (self-)duality constraint needed for a democratic formulation. We show that in components, reducing O (D , D) to GL (D), one obtains the expected exotically dual theory in terms of mixed Young tableaux fields. To this end, we generalize exotic dualizations to self-dual fields, such as the 4-form in type IIB string theory.

  15. Quantum mechanics II a second course in quantum theory

    CERN Document Server

    Landau, Rubin H

    2004-01-01

    Here is a readable and intuitive quantum mechanics text that covers scattering theory, relativistic quantum mechanics, and field theory. This expanded and updated Second Edition - with five new chapters - emphasizes the concrete and calculable over the abstract and pure, and helps turn students into researchers without diminishing their sense of wonder at physics and nature.As a one-year graduate-level course, Quantum Mechanics II: A Second Course in Quantum Theory leads from quantum basics to basic field theory, and lays the foundation for research-oriented specialty courses. Used selectively, the material can be tailored to create a one-semester course in advanced topics. In either case, it addresses a broad audience of students in the physical sciences, as well as independent readers - whether advanced undergraduates or practicing scientists

  16. Exotic dual of type II double field theory

    Directory of Open Access Journals (Sweden)

    Eric A. Bergshoeff

    2017-04-01

    Full Text Available We perform an exotic dualization of the Ramond–Ramond fields in type II double field theory, in which they are encoded in a Majorana–Weyl spinor of O(D,D. Starting from a first-order master action, the dual theory in terms of a tensor–spinor of O(D,D is determined. This tensor–spinor is subject to an exotic version of the (self-duality constraint needed for a democratic formulation. We show that in components, reducing O(D,D to GL(D, one obtains the expected exotically dual theory in terms of mixed Young tableaux fields. To this end, we generalize exotic dualizations to self-dual fields, such as the 4-form in type IIB string theory.

  17. D-effects in Toroidally Compactified Type II String Theory

    CERN Document Server

    Pioline, B

    1999-01-01

    We review exact results obtained for R^4 couplings in maximally supersymmetric type II string theories. These couplings offer a privileged scene to understand the rules of semiclassical calculus in string theory. Upon expansion in weak string coupling, they reveal an infinite sum of non-perturbative e^{-1/g} effects that can be imputed to euclidean D-branes wrapped on cycles of the compactification manifolds. They also shed light on the relation between Dp-branes and D-(p-2)branes, D-strings and (p,q) strings, instanton sums and soliton loops. The latter interpretation takes over in D<=6 in order to account for the e^{-1/g^2} effects, still mysterious from the point of view of instanton calculus. [To appear in the proceedings of the conference "Quantum Aspects of Gauge Theories, Supersymmetry and Unification" held at Neuchatel University, Switzerland, 18-23 September 1997.

  18. Investigating Optimal Foraging Theory in the Laboratory

    Science.gov (United States)

    Harden, Siegfried; Grilliot, Matthew E.

    2014-01-01

    Optimal foraging theory is a principle that is often presented in the community ecology section of biology textbooks, but also can be demonstrated in the laboratory. We introduce a lab activity that uses an interactive strategy to teach high school and/or college students about this ecological concept. The activity is ideal because it engages…

  19. Generating Quasigroups: A Group Theory Investigation

    Science.gov (United States)

    Lynch, Mark A. M.

    2011-01-01

    A procedure for generating quasigroups from groups is described, and the properties of these derived quasigroups are investigated. Some practical examples of the procedure and related results are presented.

  20. Investigations in Marine Chemistry: Salinity II.

    Science.gov (United States)

    Schlenker, Richard M.

    Presented is a science activity in which the student investigates methods of calibration of a simple conductivity meter via a hands-on inquiry technique. Conductivity is mathematically compared to salinity using a point slope formula and graphical techniques. Sample solutions of unknown salinity are provided so that the students can sharpen their…

  1. Chemical Applications of Graph Theory: Part II. Isomer Enumeration.

    Science.gov (United States)

    Hansen, Peter J.; Jurs, Peter C.

    1988-01-01

    Discusses the use of graph theory to aid in the depiction of organic molecular structures. Gives a historical perspective of graph theory and explains graph theory terminology with organic examples. Lists applications of graph theory to current research projects. (ML)

  2. Aspects of predicative algebraic set theory II: Realizability

    NARCIS (Netherlands)

    van den Berg, B.; Moerdijk, I.

    2011-01-01

    One of the main goals of this paper is to give a construction of realizability models for predicative constructive set theories in a predicative metatheory. We will use the methods of algebraic set theory, in particular the results on exact completion from van den Berg and Moerdijk (2008) [5]. Thus,

  3. Structural and mechanistic investigations of photosystem II through computational methods.

    Science.gov (United States)

    Ho, Felix M

    2012-01-01

    The advent of oxygenic photosynthesis through water oxidation by photosystem II (PSII) transformed the planet, ultimately allowing the evolution of aerobic respiration and an explosion of ecological diversity. The importance of this enzyme to life on Earth has ironically been paralleled by the elusiveness of a detailed understanding of its precise catalytic mechanism. Computational investigations have in recent years provided more and more insights into the structural and mechanistic details that underlie the workings of PSII. This review will present an overview of some of these studies, focusing on those that have aimed at elucidating the mechanism of water oxidation at the CaMn₄ cluster in PSII, and those exploring the features of the structure and dynamics of this enzyme that enable it to catalyse this energetically demanding reaction. This article is part of a Special Issue entitled: Photosystem II. © 2011 Elsevier B.V. All rights reserved.

  4. Investigations of the radiation hardness of DEPFET sensors and the BEAST II experiment at Belle II

    Energy Technology Data Exchange (ETDEWEB)

    Kleinohl, Tobias; Marinas, Carlos; Luetticke, Florian; Wermes, Norbert [Physikalisches Institut, Universitaet Bonn (Germany)

    2012-07-01

    An upgrade of the existing Japanese flavour factory (KEK, Tsukuba) is foreseen by 2014. The new machine (SuperKEKB) will deliver an instantaneous luminosity 40 times higher than the current machine. To exploit the huge number of events that are expected, the detector (Belle) has to be also updated. To make the high precision measurements needed for the reconstruction of the B meson decay vertices in such a harsh environment, the innermost subdetector of the new experiment, Belle II, will equipped with highly pixelated DEPFET sensors. With the increased luminosity, not only higher number of physics events will be created, but also much larger background levels are expected. Under these conditions, with expected doses of up to 1 Mrad (10 kGy) per year, the radiation damage of the DEPFET sensors is an issue that has to be deeply investigated. In addition, a safe environment has to be ensured before the installation of the DEPFET vertex detector. In order to study the conditions of the surrounding volume close to the beam pipe under different configurations of the accelerator, a detector able to measure doses and background sources (BEAST II) will be operated before the final Belle II experiment, until a stable beam configuration is found. In this talk, the performance of DEPFET sensors irradiated with different dose levels and the detector concepts for the BEAST II experiment is presented.

  5. Post-Newtonian approximation of the ECSK theory II

    Energy Technology Data Exchange (ETDEWEB)

    Castagnino, M.A.; Levinas, M.L.

    1987-06-01

    The authors complete the PNA program for the ECSK theory. They find the general post-Newtonian equations of motion for the source. The different components of the complete affine connection, the torsion, and the energy-momentum tensor, as well as the conservation theorems of the theory, are developed for the case of an ideal fluid with spin in order to find the post-Newtonian trajectories of test particles exterior to the sources distribution. The main results are compared with the corresponding ones of general relativity.

  6. Two Ramond-Ramond corrections to type II supergravity via field-theory amplitude

    Science.gov (United States)

    Bakhtiarizadeh, Hamid R.

    2017-12-01

    Motivated by the standard form of the string-theory amplitude, we calculate the field-theory amplitude to complete the higher-derivative terms in type II supergravity theories in their conventional form. We derive explicitly the O(α '^3) interactions for the RR (Ramond-Ramond) fields with graviton, B-field and dilaton in the low-energy effective action of type II superstrings. We check our results by comparison with previous work that has been done by the other methods, and we find exact agreement.

  7. Braid group, knot theory and statistical mechanics II

    CERN Document Server

    Yang Chen Ning

    1994-01-01

    The present volume is an updated version of the book edited by C N Yang and M L Ge on the topics of braid groups and knot theory, which are related to statistical mechanics. This book is based on the 1989 volume but has new material included and new contributors.

  8. Kinetic theory of plasma waves: Part II homogeneous plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2000-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold

  9. KINETIC THEORY OF PLASMA WAVES: Part II: Homogeneous Plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2010-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves are discussed in the limit of the cold

  10. Kinetic theory of plasma waves - Part II: Homogeneous plasma

    NARCIS (Netherlands)

    Westerhof, E.

    2008-01-01

    The theory of electromagnetic waves in a homogeneous plasma is reviewed. The linear response of the plasma to the waves is obtained in the form of the dielectric tensor. Waves ranging from the low frequency Alfven to the high frequency electron cyclotron waves axe discussed in the limit of the cold

  11. Geometry and supersymmetry in type II string theory

    Energy Technology Data Exchange (ETDEWEB)

    Koltermann, Isabel

    2016-05-24

    My thesis is associated with the field of D6-brane model building in type IIA string theory, where the fractional D6-brane stacks are wrapped on special Lagrangian cycles in backgrounds of factorisable toroidal orientifolds T{sup 6}/(Z{sub 2} x Z{sub 2M} x ΩR) with 2M=2,6,6{sup '} and with discrete torsion. I develop an explicit formalism for complex structure deformations of the Z{sub 2} orbifold singularities and observe how the volumes of the special Lagrangian cycles change under deformations. I show that, depending on the concrete model, this procedure can be used to stabilise several or all twisted complex structure moduli, or that, alternatively, the sizes of gauge couplings can be varied. As a starting point, I introduce the orientifold T{sup 6}/(Z{sub 2} x Z{sub 2} x ΩR) on square torus lattices, now expressed as hypersurface in a complex weighted projective space. I demonstrate the process of concrete deformations and discuss how explicit volumes of fractional cycles, bulk cycles, and exceptional cycles can be computed. These can be used to determine physical quantities like gauge couplings. My investigations also show if the cycles keep their special Lagrangian property under deformations. After that, I present the orientifold T{sup 6}/(Z{sub 2} x Z{sub 6}{sup '} x ΩR) with underlying hexagonal tori, which is very interesting for model building with intersecting D6-brane stacks. For the concrete construction, I start again with T{sup 6}/(Z{sub 2} x Z{sub 2} x ΩR) and mod out an additional Z{sub 3} symmetry by hand, which implies that the deformation parameters are organised in Z{sub 3} and ΩR invariant orbits. In this setup, new technical difficulties arise. In addition, I show first results for the phenomenologically very appealing orientifold T{sup 6}/(Z{sub 2} x Z{sub 6} x ΩR) on one rectangular and two hexagonal tori, whose underlying structure is much more complicated than in the previous examples. Hence, so far only local

  12. Continuous and distributed systems II theory and applications

    CERN Document Server

    Zgurovsky, Mikhail

    2015-01-01

    As in the previous volume on the topic, the authors close the gap between abstract mathematical approaches, such as applied methods of modern algebra and analysis, fundamental and computational mechanics, nonautonomous and stochastic dynamical systems, on the one hand, and practical applications in nonlinear mechanics, optimization, decision making theory and control theory on the other. Readers will also benefit from the presentation of modern mathematical modeling methods for the numerical solution of complicated engineering problems in biochemistry, geophysics, biology and climatology. This compilation will be of interest to mathematicians and engineers working at the interface of these fields. It presents selected works of the joint seminar series of Lomonosov Moscow State University and the Institute for Applied System Analysis at National Technical University of Ukraine “Kyiv Polytechnic Institute”. The authors come from Brazil, Germany, France, Mexico, Spain, Poland, Russia, Ukraine, and the USA. ...

  13. Type IIB flux vacua from G-theory II

    Energy Technology Data Exchange (ETDEWEB)

    Candelas, Philip [Mathematical Institute, University of Oxford,Andrew Wiles Building, Radcliffe Observatory Quarter,Woodstock Road, Oxford, OX2 6GG (United Kingdom); Constantin, Andrei [Department of Physics and Astronomy, Uppsala University,SE-751 20, Uppsala (Sweden); Damian, Cesar [Departamento de Fisica, DCI, Campus Leon, Universidad de Guanajuato,C.P. 37150, Leon, Guanajuato (Mexico); Larfors, Magdalena [Department of Physics and Astronomy, Uppsala University,SE-751 20, Uppsala (Sweden); Morales, Jose Francisco [INFN - Sezione di Roma “TorVergata”,Dipartimento di Fisica, Universita di Roma “TorVergata”, Via della Ricerca Scientica, 00133 Roma (Italy)

    2015-02-27

    We find analytic solutions of type IIB supergravity on geometries that locally take the form Mink×M{sub 4}×ℂ with M{sub 4} a generalised complex manifold. The solutions involve the metric, the dilaton, NSNS and RR flux potentials (oriented along the M{sub 4}) parametrised by functions varying only over ℂ. Under this assumption, the supersymmetry equations are solved using the formalism of pure spinors in terms of a finite number of holomorphic functions. Alternatively, the solutions can be viewed as vacua of maximally supersymmetric supergravity in six dimensions with a set of scalar fields varying holomorphically over ℂ. For a class of solutions characterised by up to five holomorphic functions, we outline how the local solutions can be completed to four-dimensional flux vacua of type IIB theory. A detailed study of this global completion for solutions with two holomorphic functions has been carried out in the companion paper http://arxiv.org/abs/1411.4785. The fluxes of the global solutions are, as in F-theory, entirely codified in the geometry of an auxiliary K3 fibration over ℂℙ{sup 1}. The results provide a geometric construction of fluxes in F-theory.

  14. Grassmann phase space methods for fermions. II. Field theory

    Energy Technology Data Exchange (ETDEWEB)

    Dalton, B.J., E-mail: bdalton@swin.edu.au [Centre for Quantum and Optical Science, Swinburne University of Technology, Melbourne, Victoria 3122 (Australia); Jeffers, J. [Department of Physics, University of Strathclyde, Glasgow G4ONG (United Kingdom); Barnett, S.M. [School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom)

    2017-02-15

    In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, though fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.

  15. The effective field theory of nonsingular cosmology: II

    Science.gov (United States)

    Cai, Yong; Li, Hai-Guang; Qiu, Taotao; Piao, Yun-Song

    2017-06-01

    Based on the effective field theory (EFT) of cosmological perturbations, we explicitly clarify the pathology in nonsingular cubic Galileon models and show how to cure it in EFT with new insights into this issue. With the least set of EFT operators that are capable to avoid instabilities in nonsingular cosmologies, we construct a nonsingular model dubbed the Genesis-inflation model, in which a slowly expanding phase (namely, Genesis) with increasing energy density is followed by slow-roll inflation. The spectrum of the primordial perturbation may be simulated numerically, which shows itself a large-scale cutoff, as the large-scale anomalies in CMB might be a hint for.

  16. The effective field theory of nonsingular cosmology: II

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Yong; Li, Hai-Guang [University of Chinese Academy of Sciences, School of Physics, Beijing (China); Qiu, Taotao [Central China Normal University, Institute of Astrophysics, Wuhan (China); Piao, Yun-Song [University of Chinese Academy of Sciences, School of Physics, Beijing (China); Chinese Academy of Sciences, Institute of Theoretical Physics, P.O. Box 2735, Beijing (China)

    2017-06-15

    Based on the effective field theory (EFT) of cosmological perturbations, we explicitly clarify the pathology in nonsingular cubic Galileon models and show how to cure it in EFT with new insights into this issue. With the least set of EFT operators that are capable to avoid instabilities in nonsingular cosmologies, we construct a nonsingular model dubbed the Genesis-inflation model, in which a slowly expanding phase (namely, Genesis) with increasing energy density is followed by slow-roll inflation. The spectrum of the primordial perturbation may be simulated numerically, which shows itself a large-scale cutoff, as the large-scale anomalies in CMB might be a hint for. (orig.)

  17. SEACAS Theory Manuals: Part II. Nonlinear Continuum Mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Attaway, S.W.; Laursen, T.A.; Zadoks, R.I.

    1998-09-01

    This report summarizes the key continuum mechanics concepts required for the systematic prescription and numerical solution of finite deformation solid mechanics problems. Topics surveyed include measures of deformation appropriate for media undergoing large deformations, stress measures appropriate for such problems, balance laws and their role in nonlinear continuum mechanics, the role of frame indifference in description of large deformation response, and the extension of these theories to encompass two dimensional idealizations, structural idealizations, and rigid body behavior. There are three companion reports that describe the problem formulation, constitutive modeling, and finite element technology for nonlinear continuum mechanics systems.

  18. Investigation of the oxygen affinity of manganese(II, cobalt(II and nickel(II complexes with some tetradentate Schiff bases

    Directory of Open Access Journals (Sweden)

    Adel A.A. Emara

    2014-12-01

    Full Text Available Oxygen absorption–desorption processes for square planar Mn(II, Co(II and Mn(II complexes of tetradentate Schiff base ligands in DMF and chloroform solvents were investigated. The tetradentate Schiff base ligands were obtained by condensation reaction of ethylenediamine with salcyldehyde, o-hydroxyacetophenone or acetylacetone in the molar ratio 1:2. The square planar complexes were prepared by the reaction of the Schiff base ligands with Mn(II acetate, Co(II nitrate and Ni(II nitrate in dry ethanol under nitrogen atmosphere. The sorption processes were undertaken in the presence and absence of (pyridine axial-base in 1:1 M ratio of (pyridine:metal(II complexes. Complexes in DMF indicate significant oxygen affinity than in chloroform solvent. Cobalt(II complexes showed significant sorption processes compared to Mn(II and Ni(II complexes. The presence of pyridine axial base clearly increases oxygen affinity.

  19. Aerodynamic Theory and Tests of Strut Forms-II

    Science.gov (United States)

    Smith, R H

    1930-01-01

    This report presents the second of two studies under the same title. In this part five theoretical struts are developed from distributed sources and sinks and constructed for pressure and resistance tests in a wind tunnel. The surface pressures for symmetrical inviscid flow are computed for each strut from theory and compared with those found by experiment. The theoretical and experimental pressures are found to agree quantitatively near the bow, only qualitatively over the suction range, the experimental suctions being uniformly a little low, and not at all near the stern. This study is the strut sequel to Fuhrmann's research on airship forms, the one being a study in two dimensions, the other in three. A comparison of results indicates that the agreement between theory and experiment is somewhat better for bodies of revolution than for cylinders when both are shaped for slight resistance. The consistent deficiency of the experimental suctions which is found in the case of struts was not found in the case of airships, for which the experimental suctions were sometimes above sometimes below their theoretical values.

  20. Towards a unified theory of health-disease: II. Holopathogenesis

    Science.gov (United States)

    Almeida-Filho, Naomar

    2014-01-01

    This article presents a systematic framework for modeling several classes of illness-sickness-disease named as Holopathogenesis. Holopathogenesis is defined as processes of over-determination of diseases and related conditions taken as a whole, comprising selected facets of the complex object Health. First, a conceptual background of Holopathogenesis is presented as a series of significant interfaces (biomolecular-immunological, physiopathological-clinical, epidemiological-ecosocial). Second, propositions derived from Holopathogenesis are introduced in order to allow drawing the disease-illness-sickness complex as a hierarchical network of networks. Third, a formalization of intra- and inter-level correspondences, over-determination processes, effects and links of Holopathogenesis models is proposed. Finally, the Holopathogenesis frame is evaluated as a comprehensive theoretical pathology taken as a preliminary step towards a unified theory of health-disease. PMID:24897040

  1. Quantum field theory II introductions to quantum gravity, supersymmetry and string theory

    CERN Document Server

    Manoukian, Edouard B

    2016-01-01

    This book takes a pedagogical approach to explaining quantum gravity, supersymmetry and string theory in a coherent way. It is aimed at graduate students and researchers in quantum field theory and high-energy physics. The first part of the book introduces quantum gravity, without requiring previous knowledge of general relativity (GR). The necessary geometrical aspects are derived afresh leading to explicit general Lagrangians for gravity, including that of general relativity. The quantum aspect of gravitation, as described by the graviton, is introduced and perturbative quantum GR is discussed. The Schwinger-DeWitt formalism is developed to compute the one-loop contribution to the theory and renormalizability aspects of the perturbative theory are also discussed. This follows by introducing only the very basics of a non-perturbative, background-independent, formulation of quantum gravity, referred to as “loop quantum gravity”, which gives rise to a quantization of space. In the second part the author in...

  2. Developments in cognitive neuroscience: II. Implications for theories of transference.

    Science.gov (United States)

    Westen, Drew; Gabbard, Glen O

    2002-01-01

    An integration of psychoanalytic theory with contemporary developments in cognitive neuroscience offers a useful perspective on long-standing controversies about the nature of transference, and a better understanding of the precise mechanisms by which transferential processes occur. Contemporary psychoanalytic views of transference are reviewed, and the many processes that constitute transference are described. Two issues that have emerged in different guises for several decades-the role of the analyst in eliciting transference, and the nature of "real" and "transferential" components of the therapeutic relationship-are reconsidered in the light of concepts such as connectionist networks. Although a useful analytic stance is one that allows the patient's enduring dynamics to dominate the analytic field, it is suggested, anonymity is neither a cognitive possibility nor the driving force behind most transference reactions, and the distinction between "real" and "transferential" perceptions is one of therapeutic interest, not of mechanism. Certain features of the analytic situation make some dynamics more likely than others to enter the treatment relationship, notably those related to authority, intimacy and attachment, and sexuality. Transference reactions are best understood as constructed from a combination of the patient's enduring dispositions to react in particular ways under particular conditions; features of the analytic situation and of the analyst; and interactions between patient and analyst. These reactions do not unfold ineluctably from the patient's mind in the consulting room, nor are they cognitive constructions of the patient-analyst dyad or co-constructions of relatively equal partners exerting their influence on the analytic field.

  3. Phase II drugs under investigation for allergic conjunctivitis.

    Science.gov (United States)

    Baiula, Monica; Spampinato, Santi

    2014-12-01

    Ocular allergies comprise a spectrum of conditions that are underreported and underdiagnosed, and are frequently associated with rhinoconjunctivitis. Although allergic conjunctivitis is often not a sight-threatening condition, it could have a significant impact on a person's quality of life, morbidity and productivity. A variety of agents are available for the treatment of allergic conjunctivitis, including antihistamines, mast-cell stabilizers, dual action agents, glucocorticoids, calcineurin inhibitors and immunotherapy. The goal of this review is to investigate new therapeutic strategies for the treatment of ocular allergy. Within, the authors analyze the pharmacological management of allergic conjunctivitis and highlight Phase II clinical trial studies. Recent findings about the pathophysiology of allergic conjunctivitis have enabled us to gain a better understanding of the molecular and cellular mechanisms of ocular disease. This, in turn, has led to the identification of novel targets, which, in turn, has led to the development of new therapeutic agents that are currently under evaluation in the first phases of clinical development. The most interesting agents, under development, are the new topical glucocorticoids, leukotriene receptor antagonists, resolvins, interleukin-1 receptor antagonists and integrin antagonists. The authors now await promising results, which can confirm the therapeutic value of these novel emerging drugs for treating allergic conjunctivitis.

  4. Auditory physics. Physical principles in hearing theory. II

    Science.gov (United States)

    de Boer, E.

    1984-03-01

    In the first part of this series of papers [Phys. Reports 62 (1980) 87-174] several physical problems are described that are relevant for the study of the auditory system. The present paper extends this treatment, it describes more facts upon which auditory theory is to be based and it delves considerably deeper into the mechanics of the cochlea (inner ear). The first two chapters treat nonlinear phenomena that are found in physiological and mechanical responses of the cochlea and in psychophysical experiments (listening tests carried out in human subjects). The main part of the paper is devoted to the mechanics of the cochlea. This part is preceded by an overview of the results of mechanical measurements on the cochlea. As it turns out, the newest experimental data present a specific challenge for cochlear mechanics. The central three chapters of the paper describe the development of a linear three-dimensional model of the cochlea. The main intention is to describe this model in a step-by-step fashion (hence the chapter headings borrowed from the field of architecture). Even in this simplified case, the solution for the response of the cochlear model is far from easy. Therefore, a few excursions are made into fields of physics and engineering in which related problems are worked out in analytical form. Just as in Part I of this series of papers, this extended treatment considerably deepens insight into the physical factors involved. Confrontation of the requirements for modelling described in the first few chapters with what has been achieved in the final part reveals how much study in the field of auditory physics remains to be done.

  5. Some Open Problems in Random Matrix Theory and the Theory of Integrable Systems. II

    Science.gov (United States)

    Deift, Percy

    2017-03-01

    We describe a list of open problems in random matrix theory and the theory of integrable systems that was presented at the conference Asymptotics in Integrable Systems, Random Matrices and Random Processes and Universality, Centre de Recherches Mathématiques, Montréal, June 7-11, 2015. We also describe progress that has been made on problems in an earlier list presented by the author on the occasion of his 60^{th} birthday in 2005 (see [Deift P., Contemp. Math., Vol. 458, Amer. Math. Soc., Providence, RI, 2008, 419-430, arXiv:0712.0849]).

  6. Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Møller, Klaus Braagaard; Sauer, Stephan P. A.

    2013-01-01

    The geometry of tetracyanoplatinate(II) (TCP) has been optimized with density functional theory (DFT) calculations in order to compare different computational strategies. Two approximate scalar relativistic methods, i.e. the scalar zeroth-order regular approximation (ZORA) and non-relativistic ca...

  7. Theory Motivation For Exotic Signatures: Prospects and Wishlist for Run II

    CERN Document Server

    Stolarski, Daniel

    2015-01-01

    Here I give some motivations for exotic signatures to search for at Run II of the LHC, focusing on displaced phenomena. I will discuss signatures arising from various different kinds of models including theories of dark matter and those with exotic decays of the Higgs.

  8. An investigation of emotional intelligence measures using item response theory.

    Science.gov (United States)

    Cho, Seonghee; Drasgow, Fritz; Cao, Mengyang

    2015-12-01

    This study investigated the psychometric properties of 3 frequently administered emotional intelligence (EI) scales (Wong and Law Emotional Intelligence Scale [WLEIS], Schutte Self-Report Emotional Intelligence Test [SEIT], and Trait Emotional Intelligence Questionnaire [TEIQue]), which were developed on the basis of different theoretical frameworks (i.e., ability EI and mixed EI). By conducting item response theory (IRT) analyses, the authors examined the item parameters and compared the fits of 2 response process models (i.e., dominance model and ideal point model) for these scales with data from 355 undergraduate sample recruited from the subject pool. Several important findings were obtained. First, the EI scales seem better able to differentiate individuals at low trait levels than high trait levels. Second, a dominance model showed better model fit to the self-report ability EI scale (WLEIS) and also fit better with most subfactors of the SEIT, except for the mood regulation/optimism factor. Both dominance and ideal point models fit a self-report mixed EI scale (TEIQue). Our findings suggest (a) the EI scales should be revised to include more items at moderate and higher trait levels; and (b) the nature of the EI construct should be considered during the process of scale development. (c) 2015 APA, all rights reserved).

  9. How Dentists Read a Technique Article: A Grounded Theory Investigation.

    Science.gov (United States)

    Chambers, David W; Lyon, Lucinda J

    2017-12-01

    To conduct an empirical investigation using qualitative techniques of the way dentists engage in the process of reading a technique-oriented journal article and what they pay attention to in the process. Grounded theory was used to identify how dentists read an article describing the fabrication of an interim prosthesis in the esthetic zone. Twenty-one experienced practitioners were videotaped, and their verbatim reflections were coded. The sequence of attending to various features of the paper was noted. Ninety-five percent of readers voiced specific, multiple attempts to identify or refine the main purpose of the article as they processed the material. All readers engaged in various activities to navigate through the article, including skipping and backtracking, and none "read" the article straight through. All readers also made repeated observations about the relevance of the technique to their personal practice situation. Eighty percent used some form of "distancing," whereby the content and value of the article were accepted, but the reader reserved the privilege of not being bound by the results because of technical, sponsorship, or methodological issues that "might be present." The quality of photographs was accepted as a proxy for the quality of technical work performed. Dentists actively customized the reading of a journal article that described a technical procedure. They imposed a non-linear structure for absorbing information and a standard of personal relevance, and, while accepting the results, created reasons for not necessarily having to accept them as applicable. The approach clinicians use in reading a procedural article may be different from the structure writers use in preparing a paper. © 2016 by the American College of Prosthodontists.

  10. Prognostic interaction patterns in diabetes mellitus II: A random-matrix-theory relation

    Science.gov (United States)

    Rai, Aparna; Pawar, Amit Kumar; Jalan, Sarika

    2015-08-01

    We analyze protein-protein interactions in diabetes mellitus II and its normal counterpart under the combined framework of random matrix theory and network biology. This disease is the fifth-leading cause of death in high-income countries and an epidemic in developing countries, affecting around 8 % of the total adult population in the world. Treatment at the advanced stage is difficult and challenging, making early detection a high priority in the cure of the disease. Our investigation reveals specific structural patterns important for the occurrence of the disease. In addition to the structural parameters, the spectral properties reveal the top contributing nodes from localized eigenvectors, which turn out to be significant for the occurrence of the disease. Our analysis is time-efficient and cost-effective, bringing a new horizon in the field of medicine by highlighting major pathways involved in the disease. The analysis provides a direction for the development of novel drugs and therapies in curing the disease by targeting specific interaction patterns instead of a single protein.

  11. T-dualization of type II superstring theory in double space

    Energy Technology Data Exchange (ETDEWEB)

    Nikolic, B.; Sazdovic, B. [University of Belgrade, Institute of Physics Belgrade, Belgrade (Serbia)

    2017-03-15

    In this article we offer a new interpretation of the T-dualization procedure of type II superstring theory in the double space framework. We use the ghost free action of type II superstring in pure spinor formulation in approximation of constant background fields up to the quadratic terms. T-dualization along any subset of the initial coordinates, x{sup a}, is equivalent to the permutation of this subset with subset of the corresponding T-dual coordinates, y{sub a}, in double space coordinate Z{sup M} = (x{sup μ}, y{sub μ}). Requiring that the T-dual transformation law after the exchange x{sup a} <-> y{sub a} has the same form as the initial one, we obtain the T-dual NS-NS and NS-R background fields. The T-dual R-R field strength is determined up to one arbitrary constant under some assumptions. The compatibility between supersymmetry and T-duality produces a change of bar spinors and R-R field strength. If we dualize an odd number of dimensions x{sup a}, such a change flips type IIA/B to type II B/A. If we T-dualize the time-like direction, one imaginary unit i maps type II superstring theories to type II{sup *} ones. (orig.)

  12. Reactivity of Graphene Investigated by Density-Functional Theory

    Science.gov (United States)

    Soni, Himadri; Gebhardt, Julian; Görling, Andreas; Chair of Theoretical Chemistry Team

    Using spin-polarized density-functional theory, we study the adsorption and reaction of hydrogen and fluorine with graphene. Graphene has a bipartite lattice with two different sublattices and hence, due to Lieb's theorem, the inequality between two sublattices should lead to a net magnetic moment upon adsorption of hydrogen or fluorine. Our calculations using density-functional theory with the generalized gradient approximation predict a magnetic moment of 1 µB for a single hydrogen adsorbed on graphene but not for a single fluorine atom adsorbed on graphene. Switching to hybrid density-functional theory with the HSE functional, we obtain a magnetic moment of 1 µB for of a single fluorine atom adsorption on graphene. This is in line with work of Kim et al., who also found in density-functional theory calculations with the HSE exchange-correlation functional spin-polarization for a fluorine adatom on graphene. Here, we present a systematic study of the reactivity and relevant adsorption mechanism for single-sided graphene, i.e., a graphene sheet which is accessible by an adsorbate from only one side with hydrogen and fluorine using hybrid density-functional theory. German Research Council (DFG) by the Collaborative Research Center 953.

  13. Systemic Functional Theory: A Pickax of Textual Investigation

    Directory of Open Access Journals (Sweden)

    Taofeek Dalamu

    2017-03-01

    Full Text Available The study examines Systemic Functional Theory (SFT as a tool of examining text, and perhaps, text of any dimension as long as it falls within the grammatical organs of the clause. The author provides explanations for the theory from its relevant source(s. The chronological appreciation involves the efforts of Saussure, Firth, Malinowski, Hjelmslev, etc. However, Halliday’s insight seems prominent and upon which Systemic Functional Theory receives a global status that it has assumed today. Halliday constructs numerous concepts e.g. lexicogrammar, processes, cohesion, coherence, system, system network with background from traditional grammar and sociological tokens. In addition to that, the three metafunctions are characterized as its core operational concepts. Out of these, the mood system serves as the instrument of analysis of Psalm one utilized in this endeavor as a case study. Although the clauses fall within the profile of the indicative and imperative, the study reveals that some of the structures are inverted in order to propagate the intended messages. To that end, there are inverted indicative clauses expressed as inverted declarative statements, inverted imperative questions and inverted negativized polarity. In sum, Systemic Functional Theory is a facility for explaining different shapes of texts.

  14. The effective method for investigation meridian tropism theory in rats ...

    African Journals Online (AJOL)

    This present work describes an effective new method for study traditional Chinese medicine (TCM) on meridian tropism (MT) theory, which plays an essential role in clinical selection of TCM according to syndromes and strengthens the therapeutic effects. The new thread included material basis foundation and its tissue ...

  15. Investigation of Employee Security Behaviour: A Grounded Theory Approach

    OpenAIRE

    Connolly, Lena; Lang, Michael; Tygar, J.,

    2015-01-01

    Part 5: Security Management and Human Aspects of Security; International audience; At a time of rapid business globalisation, it is necessary to understand employee security behaviour within diverse cultural settings. While general deterrence theory has been extensively used in Behavioural Information Security research with the aim to explain the effect of deterrent factors on employees’ security actions, these studies provide inconsistent and even contradictory findings. Therefore, a further...

  16. $R^4$ Couplings in M and Type II Theories on Calabi-Yau spaces

    CERN Document Server

    Antoniadis, Ignatios; Minasian, R; Narain, Kumar S

    1997-01-01

    We discuss several implications of $R^4$ couplings in M theory when compactified on Calabi-Yau (CY) manifolds. In particular, these couplings can be predicted by supersymmetry from the mixed gauge-gravitational Chern-Simons couplings in five dimensions and are related to the one-loop holomorphic anomaly in four dimensional N=2 theories. We find a new contribution to the Einstein term in five dimensions proportional to the Euler number of the internal CY threefold, which corresponds to a one-loop correction of the hypermultiplet geometry. This correction is reproduced by a direct computation in type II string theories. Finally, we discuss a universal non-perturbative correction to the type IIB hyper-metric.

  17. When Child Development Meets Economic Game Theory: An Interdisciplinary Approach to Investigating Social Development

    Science.gov (United States)

    Gummerum, Michaela; Hanoch, Yaniv; Keller, Monika

    2008-01-01

    Game theory has been one of the most prominent theories in the social sciences, influencing diverse academic disciplines such as anthropology, biology, economics, and political science. In recent years, economists have employed game theory to investigate behaviors relating to fairness, reciprocity, and trust. Surprisingly, this research has not…

  18. Investigation of detergent effects on the solution structure of spinach Light Harvesting Complex II

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Mateus B; Smolensky, Dmitriy; Heller, William T; O' Neill, Hugh, E-mail: hellerwt@ornl.gov, E-mail: oneillhm@ornl.gov [Center for Structural Molecular Biology, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

    2010-11-01

    The properties of spinach light harvesting complex II (LHC II), stabilized in the detergents Triton X-100 (TX100) and n-Octyl-{beta}-D-Glucoside (BOG), were investigated by small-angle neutron scattering (SANS). The LHC II-BOG scattering curve overlaid well with the theoretical scattering curve generated from the crystal structure of LHC II indicating that the protein preparation was in its native functional state. On the other hand, the simulated LHC II curve deviated significantly from the LHC II-TX100 experimental data. Analysis by circular dichroism spectroscopy supported the SANS analysis and showed that LHC II-TX100 is inactivated. This investigation has implications for extracting and stabilizing photosynthetic membrane proteins for the development of biohybrid photoconversion devices.

  19. Investigation of Detergent Effects on the Solution Structure of Spinach Light Harvesting Complex II

    Energy Technology Data Exchange (ETDEWEB)

    Cardoso, Mateus B [ORNL; Smolensky, Dmitriy [ORNL; Heller, William T [ORNL; O' Neill, Hugh Michael [ORNL

    2010-01-01

    The properties of spinach light harvesting complex II (LHC II), stabilized in the detergents Triton X-100 (TX100) and n-Octyl-{beta}-D-Glucoside (BOG), were investigated by small-angle neutron scattering (SANS). The LHC II-BOG scattering curve overlaid well with the theoretical scattering curve generated from the crystal structure of LHC II indicating that the protein preparation was in its native functional state. On the other hand, the simulated LHC II curve deviated significantly from the LHC II-TX100 experimental data. Analysis by circular dichroism spectroscopy supported the SANS analysis and showed that LHC II-TX100 is inactivated. This investigation has implications for extracting and stabilizing photosynthetic membrane proteins for the development of biohybrid photoconversion devices.

  20. Spectroscopic, electrochemical, magnetic and structural investigations of dimanganese-(II/II) and mixed-valence-(II/III)-tetraiminodiphenolate complexes

    OpenAIRE

    Rocha, Julio C. da; Poneti, Giordano; Ferreira,Janaina G.; Ribeiro, Ronny R.; Nunes, Fábio S.

    2014-01-01

    Synthesis, spectroscopic [electron paramagnetic resonance (EPR), UV-Vis and Fourier transform infrared spectroscopy (FTIR)], magnetic and spectroeletrochemical properties of [MnII2(tidf)(OAc)(ClO4)(MeOH)] (tidf = a Robson type macrocyclic ligand obtained through condensation of 2,6-diformyl-4-methylphenol and 1,3-diaminopropane) are reported. Compound [MnII2(tidf)(OAc)(ClO4)(MeOH)] shows a weak antiferromagnetic behavior with exchange coupling constant J = -1.59(1) cm-1. UV-Vis and EPR spectr...

  1. Predicting critical temperatures of iron(II) spin crossover materials: Density functional theory plus U approach

    Science.gov (United States)

    Zhang, Yachao

    2014-12-01

    A first-principles study of critical temperatures (Tc) of spin crossover (SCO) materials requires accurate description of the strongly correlated 3d electrons as well as much computational effort. This task is still a challenge for the widely used local density or generalized gradient approximations (LDA/GGA) and hybrid functionals. One remedy, termed density functional theory plus U (DFT+U) approach, introduces a Hubbard U term to deal with the localized electrons at marginal computational cost, while treats the delocalized electrons with LDA/GGA. Here, we employ the DFT+U approach to investigate the Tc of a pair of iron(II) SCO molecular crystals (α and β phase), where identical constituent molecules are packed in different ways. We first calculate the adiabatic high spin-low spin energy splitting ΔEHL and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract Tc by exploiting the ΔH/T - T and ΔS - T relationships. The results are in agreement with experiment. Analysis of geometries and electronic structures shows that the local ligand field in the α phase is slightly weakened by the H-bondings involving the ligand atoms and the specific crystal packing style. We find that this effect is largely responsible for the difference in Tc of the two phases. This study shows the applicability of the DFT+U approach for predicting Tc of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

  2. American Material Culture: Investigating a World War II Trash Dump

    Energy Technology Data Exchange (ETDEWEB)

    Julie Braun

    2005-10-01

    The Idaho National Laboratory: An Historical Trash Trove Historians and archaeologists love trash, the older the better. Sometimes these researchers find their passion in unexpected places. In this presentation, the treasures found in a large historic dump that lies relatively untouched in the middle of the Idaho National Laboratory (INL) will be described. The U.S. military used the central portion of the INL as one of only six naval proving grounds during World War II. They dumped trash in dry irrigation canals during and after their wartime activities and shortly before the federal government designated this arid and desolate place as the nation’s nuclear reactor testing station in 1949. When read critically and combined with memories and photographs, the 60-year old trash provides a glimpse into 1940s’ culture and the everyday lives of ordinary people who lived and worked during this time on Idaho’s desert. Thanks to priceless stories, hours of research, and the ability to read the language of historic artifacts, the dump was turned from just another trash heap into a treasure trove of 1940s memorabilia. Such studies of American material culture serve to fire our imaginations, enrich our understanding of past practices, and humanize history. Historical archaeology provides opportunities to integrate inanimate objects with animated narrative and, the more recent the artifacts, the more human the stories they can tell.

  3. Synthesis and Spectral Investigations of Manganese(II, Cobalt(II, Nickel(II, Copper(II and Zinc(II Complexes of New Polydentate Ligands Containing a 1,8-Naphthyridine Moiety

    Directory of Open Access Journals (Sweden)

    Sunkari Jyothi

    2006-12-01

    Full Text Available 2-(o-Hydroxyphenyl-1,8-naphthyridine (HN, 2-(4-hydroxy-6-methylpyran-2-one-3-yl-1,8-naphthyridine (HMPN and 2-(benzimidazol-2-yl-1,8-naphthyridine(BN react with acetates of Mn(II, Co(II, Ni(II, Cu(II and Zn(II to yield metal ioncomplexes of definite composition. These compounds were characterized by elementalanalyses, molar conductivity, magnetic susceptibility measurements, thermal studies, IR,UV-visible, NMR and mass spectral investigations. The complexes are found to have theformulae [M(HN2(H2O2], [M(HMPN2(H2O2] and [M(BN2(OAc2], respectively.

  4. Investigating the Representation of Multiple Intelligences Theory in TPSOL Textbooks

    Science.gov (United States)

    Ebadi, Saman; Beigzadeh, Maryam

    2016-01-01

    As the main applicable language resources in classrooms, textbooks provide the primary source of information, and they serve the foundation of instruction and transfer the curriculum objectives. Therefore, teachers should be conscious in choosing the right textbooks and activities for their students. The purpose of this study is to investigate one…

  5. Set Theory Applied to the Mathematical Characterization of HLA Class II Binding Peptides

    Directory of Open Access Journals (Sweden)

    Javier Rodríguez Velásquez, MD, esp.1

    2008-04-01

    Full Text Available Antigen presentation contains the molecularbasis for antigenic identification and immuneresponses. The set theory and experimental datawere used in order to develop an union core regionmathematic characterization through the definitionof 8 laws associated to HLA class II binding.The laws were applied to 4 promiscuous peptides,25 natural peptides sequences of core region: 13binding peptides and 12 no binding peptides; and19 synthetic peptides looking to differentiate peptides.Only one peptide was not rightly characterized.This methodology may be used to choose keypeptides in the development of vaccine.

  6. Bianchi type-II universe with wet dark fluid in general theory of relativity

    Science.gov (United States)

    Mahanta, Chandra Rekha; Sheikh, Azizur Rahman

    2017-09-01

    In this paper, dark energy models of the universe filled with wet dark fluid are constructed in the frame work of LRS Bianchi type-II space-time in General Theory of Relativity. A new equation of state modeled on the equation of state p = γ ( ρ - ρ_{*} ), which can describe liquid including water, is used. The exact solutions of Einstein's field equations are obtained in quadrature form and the models corresponding to the cases γ = 0 and γ = 1 are discussed in details.

  7. Constraining top quark effective theory in the LHC Run II era

    Energy Technology Data Exchange (ETDEWEB)

    Buckley, Andy; Englert, Christoph; Ferrando, James; Miller, David J.; Moore, Liam; Russell, Michael; White, Chris D. [School of Physics and Astronomy, Scottish Universities Physics Alliance, University of Glasgow,Glasgow G12 8QQ, Scotland (United Kingdom); Collaboration: The TopFitter collaboration

    2016-04-04

    We perform an up-to-date global fit of top quark effective theory to experimental data from the Tevatron, and from LHC Runs I and II. Experimental data includes total cross-sections up to 13 TeV, as well as differential distributions, for both single top and pair production. We also include the top quark width, charge asymmetries, and polarisation information from top decay products. We present bounds on the coefficients of dimension six operators, and examine the interplay between inclusive and differential measurements, and Tevatron/LHC data. All results are currently in good agreement with the Standard Model.

  8. A Policy-Capturing Investigation of Expectancy Theory Models of Valence and Force.

    Science.gov (United States)

    1979-12-01

    1954) need hierarchy, Herzberg’s (1959) two-factor theory , and Alderfer’s (1972) ERG theory are three of the most widely publicized and researched...AO-AO83 714 AIR FORCE INST OF TECH WRIGHT-PATTERSON AFB OH SCHOO-ETC F/G 5/10 PC4LICY-CAPTURING INVESTIGATION OF EXPECTANCY THEORY MODELS OF--ETC(U...INVESTIGATION OF EXPECTANCY THEORY MODELS OF VALENCE AND FORCE Thesis Norbert C. Wagner, Jr. Captain USAF AFIT/GSM/SM/79D-21 / C..) Approved for public

  9. A density functional theory investigation of charge mobility in titanyl-phthalocyanines and their tailored peripherally substituted complexes

    CERN Document Server

    De Lile, Jeffrey R

    2016-01-01

    Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially substituted triplet and singlet titanyl-phthalocyanines. However, the origin of high electron transfer ability to spontaneously reduce peroxide in chlorine substituted singlet complex and triplet state Ti(II)Pc complexes remain elusive. Thus, we performed density functional theory calculations to study Ti(IV)Pc and their tailored peripheral substituted complexes as representative compounds of titanyl-phthalocyanines for charge mobilities, reorganization energies and electronic couplings. In addition, oxo(phthalocyaninato)titanium(IV) (TiOPc) convex and concave compounds were investigated to benchmark the method. Based on the results, Reorganization energies of triplet state Ti(II)Pc and their tailored peripheral substituted complexes are compared with Ti(IV)Pc singlet complexes in ...

  10. Demonstration of a viable quantitative theory for interplanetary type II radio bursts

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, J. M., E-mail: jschmidt@physics.usyd.edu.au; Cairns, Iver H. [School of Physics, Physics Road, Building A28, University of Sydney, NSW 2006 (Australia)

    2016-03-25

    Between 29 November and 1 December 2013 the two widely separated spacecraft STEREO A and B observed a long lasting, intermittent, type II radio burst for the extended frequency range ≈ 4 MHz to 30 kHz, including an intensification when the shock wave of the associated coronal mass ejection (CME) reached STEREO A. We demonstrate for the first time our ability to quantitatively and accurately simulate the fundamental (F) and harmonic (H) emission of type II bursts from the higher corona (near 11 solar radii) to 1 AU. Our modeling requires the combination of data-driven three-dimensional magnetohydrodynamic simulations for the CME and plasma background, carried out with the BATS-R-US code, with an analytic quantitative kinetic model for both F and H radio emission, including the electron reflection at the shock, growth of Langmuir waves and radio waves, and the radiations propagation to an arbitrary observer. The intensities and frequencies of the observed radio emissions vary hugely by factors ≈ 10{sup 6} and ≈ 10{sup 3}, respectively; the theoretical predictions are impressively accurate, being typically in error by less than a factor of 10 and 20 %, for both STEREO A and B. We also obtain accurate predictions for the timing and characteristics of the shock and local radio onsets at STEREO A, the lack of such onsets at STEREO B, and the z-component of the magnetic field at STEREO A ahead of the shock, and in the sheath. Very strong support is provided by these multiple agreements for the theory, the efficacy of the BATS-R-US code, and the vision of using type IIs and associated data-theory iterations to predict whether a CME will impact Earth’s magnetosphere and drive space weather events.

  11. Single-Site Palladium(II) Catalyst for Oxidative Heck Reaction: Catalytic Performance and Kinetic Investigations

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Hui; Li, Mengyang; Zhang, Guanghui; Gallagher, James R.; Huang, Zhiliang; Sun, Yu; Luo, Zhong; Chen, Hongzhong; Miller, Jeffrey T.; Zou, Ruqiang; Lei, Aiwen; Zhao, Yanli

    2015-01-01

    ABSTRACT: The development of organometallic single-site catalysts (SSCs) has inspired the designs of new heterogeneous catalysts with high efficiency. Nevertheless, the application of SSCs in certain modern organic reactions, such as C-C bond formation reactions, has still been less investigated. In this study, a single-site Pd(II) catalyst was developed, where 2,2'-bipyridine-grafted periodic mesoporous organosilica (PMO) was employed as the support of a Pd(II) complex. The overall performance of the single-site Pd(II) catalyst in the oxidative Heck reaction was then investigated. The investigation results show that the catalyst displays over 99% selectivity for the product formation with high reaction yield. Kinetic profiles further confirm its high catalytic efficiency, showing that the rate constant is nearly 40 times higher than that for the free Pd(II) salt. X-ray absorption spectroscopy reveals that the catalyst has remarkable lifetime and recyclability.

  12. Noise and loss in balanced and subharmonically pumped mixers. I - Theory. II - Application

    Science.gov (United States)

    Kerr, A. R.

    1979-01-01

    The theory of noise and frequency conversion for two-diode balanced and subharmonically pumped mixers is presented. The analysis is based on the equivalent circuit of the Schottky diode, having nonlinear capacitance, series resistance, and shot and thermal noise. Expressions for the conversion loss, noise temperature, and input and output impedances are determined in a form suitable for numerical analysis. In Part II, the application of the theory to practical mixers is demonstrated, and the properties of some two-diode mixers are examined. The subharmonically pumped mixer is found to be much more strongly affected by the loop inductance than the balanced mixer, and the ideal two-diode mixer using exponential diodes has a multiport noise-equivalent network (attenuator) similar to that of the ideal single-diode mixer. It is concluded that the theory can be extended to mixers with more than two diodes and will be useful for their design and analysis, provided a suitable nonlinear analysis is available to determine the diode waveforms.

  13. Duality twisted reductions of Double Field Theory of Type II strings

    Science.gov (United States)

    Özer, Aybike Çatal-

    2017-09-01

    We study duality twisted reductions of the Double Field Theory (DFT) of the RR sector of massless Type II theory, with twists belonging to the duality group Spin+(10, 10). We determine the action and the gauge algebra of the resulting theory and determine the conditions for consistency. In doing this, we work with the DFT action constructed by Hohm, Kwak and Zwiebach, which we rewrite in terms of the Mukai pairing: a natural bilinear form on the space of spinors, which is manifestly Spin( n, n) invariant. If the duality twist is introduced via the Spin+(10 , 10) element S in the RR sector, then the NS-NS sector should also be deformed via the duality twist U = ρ( S), where ρ is the double covering homomorphism between Pin( n, n) and O( n, n). We show that the set of conditions required for the consistency of the reduction of the NS-NS sector are also crucial for the consistency of the reduction of the RR sector, owing to the fact that the Lie algebras of Spin( n, n) and SO( n, n) are isomorphic. In addition, requirement of gauge invariance imposes an extra constraint on the fluxes that determine the deformations.

  14. Multi-Nuclear NMR Investigation of Nickel(II), Palladium(II), Platinum(II) and Ruthenium(II) Complexes of an Asymmetrical Ditertiary Phosphine

    Energy Technology Data Exchange (ETDEWEB)

    Raj, Joe Gerald Jesu [Institut National de la Recherche Scientifique, Quebec (China); Pathak, Devendra Deo [Indian School of Mines, Dhanbad (India); Kapoor, Pramesh N. [Univ. of Delhi, Delhi (India)

    2013-12-15

    Complexes synthesized by reacting alkyl and aryl phosphines with different transition metals are of great interest due to their catalytic properties. Many of the phosphine complexes are soluble in polar solvents as a result they find applications in homogeneous catalysis. In our present work we report, four transition metal complexes of Ni(II), Pd(II), Pt(II) and Ru(II) with an asymmetrical ditertiaryphosphine ligand. The synthesized ligand bears a less electronegative substituent such as methyl group on the aromatic nucleus hence makes it a strong σ-donor to form stable complexes and thus could effectively used in catalytic reactions. The complexes have been completely characterized by elemental analyses, FTIR, {sup 1}HNMR, {sup 31}PNMR and FAB Mass Spectrometry methods. Based on the spectroscopic evidences it has been confirmed that Ni(II), Pd(II) and Pt(II) complexes with the ditertiaryphosphine ligand showed cis whereas the Ru(II) complex showed trans geometry in their molecular structure.

  15. Cephalometric effects of the use of 10-hour Force Theory for Class II treatment

    Directory of Open Access Journals (Sweden)

    Marise de Castro Cabrera

    2012-12-01

    Full Text Available OBJECTIVE: This study aimed to evaluate the cephalometric effects promoted by the orthodontic treatment of Class II malocclusion patients with the use of the 10-Hour Force Theory, that consists in the use of fixed appliances with 8 hours a day using a cervical headgear appliance and 16 hours a day using Class II elastics, 8 hours on the first mandibular molar and 8 hours in the second mandibular molar. METHODS: Sample comprised 31 patients with mean initial age of 14.90 years, final mean age of 17.25 years and mean treatment time of 2.35 years. The lateral cephalograms in pre-treatment and post-treatment stages were evaluated. Evaluation of cephalometric changes between initial and final treatment phases was performed by paired t test. RESULTS: The cases treated with the 10-Hour Force Theory presented a slight restriction of anterior displacement of the maxilla, increase in the effective length of the mandible, significant improvement of the maxillomandibular relationship, significant increase in anterior lower face height, distal tipping of the maxillary premolar crowns, extrusion and distal tipping of the roots of maxillary molars, significant proclination and protrusion of mandibular incisors, significant extrusion and mesialization of mandibular molars, besides a significant correction of the molar relationship, overjet and overbite. CONCLUSION: The use of the 10-Hour Force Theory in treatment of Class II malocclusion provided satisfactory results.OBJETIVO: esse estudo objetivou avaliar os efeitos cefalométricos promovidos pelo tratamento ortodôntico de pacientes com má oclusão de Classe II com o uso da Teoria de Força das 10 Horas, que consiste no uso de aparelho ortodôntico fixo, 8 horas diárias de uso de aparelho extrabucal cervical e 16 horas de uso de elásticos de Classe II, sendo 8 horas com apoio no primeiro molar inferior e 8 horas com apoio no segundo molar inferior. MÉTODOS: a amostra consistiu de 31 pacientes, com idade m

  16. Investigation of the interaction of copper(II) oxide and electron beam irradiation crosslinkable polyethylene

    Science.gov (United States)

    Bee, Soo-Tueen; Sin, Lee Tin; Ratnam, C. T.; Haraveen, K. J. S.; Tee, Tiam-Ting; Rahmat, A. R.

    2015-10-01

    In this study, the effects of electron beam irradiation on the properties of copper(II) oxide when added to low-density polyethylene (LDPE) blends were investigated. It was found that the addition of low loading level of copper(II) oxide (⩽2 phr) to LDPE results in significantly poorer gel content and hot set results. However, the incorporation of higher loading level of copper(II) oxide (⩾3 phr) could slightly increase the degree of crosslinking in all irradiated LDPE composites. This is due to the fact that higher amounts of copper(II) oxide could slightly induce the formation of free radicals in LDPE matrix. Besides, increasing irradiation doses was also found to gradually increase the gel content of LDPE composites by generating higher amounts of free radicals. As a consequence, these higher amounts of free radicals released in the LDPE matrix could significantly increase the degree of crosslinking. The addition of copper(II) oxide could reduce the tensile strength and fracture strain (elongation at break) of LDPE composites because of poorer interfacial adhesion effect between copper(II) oxide particles and LDPE matrix. Meanwhile, increasing irradiation doses on all copper(II) oxide added LDPE composites could marginally increase the tensile strength. In addition, increasing irradiation dose could enhance the thermal stability of LDPE composites by increasing the decomposition temperature. The oxidation induction time (OIT) analysis showed that, because of the crosslinking network in the copper(II) oxide added LDPE composites, oxidation reaction is much delayed.

  17. Metal (II) Complexes Derived from Naphthofuran-2-carbohydrazide and Diacetylmonoxime Schiff Base: Synthesis, Spectroscopic, Electrochemical, and Biological Investigation

    Science.gov (United States)

    Sumathi, R. B.; Halli, M. B.

    2014-01-01

    A new Schiff base and a new series of Co(II), Ni(II), Cu(II), Cd(II), and Hg(II) complexes were synthesized by the condensation of naphthofuran-2-carbohydrazide and diacetylmonoxime. Metal complexes of the Schiff base were prepared from their chloride salts of Co(II), Ni(II), Cu(II), Cd(II), and Hg(II) in ethanol. The ligand along with its metal complexes have been characterized on the basis of analytical data, IR, electronic, mass, 1HNMR, ESR spectral data, thermal studies, magnetic susceptibility, and molar conductance measurements. The nonelectrolytic behaviour of the complexes was assessed from the measured low conductance data. The elemental analysis of the complexes confirm the stoichiometry of the type CuL2Cl2 and MLCl2 where M = Ni(II), Co(II), Cd(II), and Hg(II) and L = Schiff base. The redox property of the Cu(II) complex was investigated by electrochemical method using cyclic voltammetry. In the light of these results, Co(II), Ni(II), and Cu(II) complexes are assigned octahedral geometry, Cd(II), and Hg(II) complexes tetrahedral geometry. In order to evaluate the effect of metal ions upon chelation, both the ligand and its metal complexes were screened for their antibacterial and antifungal activities by minimum inhibitory concentration (MIC) method. The DNA cleaving capacity of all the complexes was analysed by agarose gel electrophoresis method. PMID:24592203

  18. Melanotan-II: Investigation of the inducer and facilitator effects on penile erection in anaesthetized rat.

    Science.gov (United States)

    Giuliano, F; Clément, P; Droupy, S; Alexandre, L; Bernabé, J

    2006-01-01

    The effects of melanotan-II, a non-specific agonist of melanocortin receptors, on erection and its possible sites of action were investigated in anesthetized rats. Delivered i.v. (0.1, 0.3 and 1 mg/kg) or within the paraventricular nucleus of the hypothalamus (0.1 and 1 microg), melanotan-II exerted a dose-dependent inducer activity on erection by eliciting erectile events and shortening latency of the first erectile event to occur. Erectile events were of higher amplitude in rats treated with melanotan-II i.t. (0.2 microg) delivered at the L6-S1 level than in animals treated with the vehicle i.t. delivered. Erectile responses elicited by cavernous nerve stimulation were increased after i.v. melanotan-II (1 mg/kg), thereby exerting facilitator effect on erection. In contrast, melanotan-II injected within the corpus cavernosum (1 microg) did not display any facilitator activity. To investigate the neural pathways involved in the facilitator effect of melanotan-II, we performed acute spinalization (T8 level) and differential selective nerve transections. Neither spinalization nor bilateral transection of pelvic nerves or dorsal penile nerves impaired facilitator activity of i.v. melanotan-II (1 mg/kg). Conversely, the facilitator effect of melanotan-II was abolished after acute removal of the lumbar paravertebral sympathetic chain. These results lead to the conclusion that central and peripheral melanocortin pathways are recruited by melanotan-II, depending on its route of delivery, to exert both inducer and facilitator activities on erection.

  19. Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II)

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Jing [University of Tennessee (UT); Riccardi, Demian M [ORNL; Beste, Ariana [ORNL; Smith, Jeremy C [ORNL; Parks, Jerry M [ORNL

    2014-01-01

    Many proteins use corrinoid cofactors to facilitate methyl transfer reactions. Recently, a corrinoid protein, HgcA, has been shown to be required for the production of the neurotoxin methylmercury by anaerobic bacteria. A strictly conserved Cys residue in HgcA was predicted to be a lower-axial ligand to Co(III), which has never been observed in a corrinoid protein. Here, we use density functional theory to study homolytic and heterolytic Co-C bond dissociation and methyl transfer to Hg(II) substrates with model methylcobalamin complexes containing a lower-axial Cys or His ligand to cobalt, the latter of which is commonly found in other corrinoid proteins. We find that Cys thiolate coordination to Co facilitates both methyl radical and methyl carbanion transfer to Hg(II) substrates, but carbanion transfer is more favorable overall in the condensed phase. Thus, our findings are consistent with HgcA representing a new class of corrinoid protein capable of transferring methyl groups to electrophilic substrates.

  20. Towards a Microscopic Theory of the Knight Shift in an Anisotropic, Multiband Type-II Superconductor

    Directory of Open Access Journals (Sweden)

    Richard A. Klemm

    2018-01-01

    Full Text Available A method is proposed to extend the zero-temperature Hall-Klemm microscopic theory of the Knight shift K in an anisotropic and correlated, multi-band metal to calculate K ( T at finite temperatures T both above and into its superconducting state. The transverse part of the magnetic induction B ( t = B 0 + B 1 ( t causes adiabatic changes suitable for treatment with the Keldysh contour formalism and analytic continuation onto the real axis. We propose that the Keldysh-modified version of the Gor’kov method can be used to evaluate K ( T at high B 0 both in the normal state, and by quantizing the conduction electrons or holes with Landau orbits arising from B 0 , also in the entire superconducting regime for an anisotropic, multiband Type-II BCS superconductor. Although the details have not yet been calculated in detail, it appears that this approach could lead to the simple result K S ( T ≈ a ( B 0 − b ( B 0 | Δ ( B 0 , T | 2 , where 2 | Δ ( B 0 , T | is the effective superconducting gap. More generally, this approach can lead to analytic expressions for K S ( T for anisotropic, multiband Type-II superconductors of various orbital symmetries that could aid in the interpretation of experimental data on unconventional superconductors.

  1. QCD with one quark flavor II. Analysis and chiral perturbation theory

    CERN Document Server

    Farchioni, F; Münster, G; Scholz, E E; Sudmann, T; Wuilloud, J

    2007-01-01

    The hadron spectrum of one flavor QCD is studied by Monte Carlo simulations. The Symanzik tree-level-improved Wilson action is used for the gauge field and the Wilson action for the fermion. The theory is simulated by a polynomial hybrid Monte Carlo algorithm (PHMC). The mass spectrum of hadronic bound states is investigated at two different lattice spacings: a ~ 0.37r_0 and a ~ 0.27r_0, corresponding to ~0.19fm and ~0.13fm in ordinary QCD. The lattice extension is fixed to L ~ 4.4r_0 (~2.2fm). The lightest simulated quark mass corresponds to a pion with mass ~270MeV. Properties of the theory are analyzed by making use of the ideas of partially quenched chiral perturbation theory (PQChPT). The symmetry of the single flavor theory can be artificially enhanced by adding extra valence quarks, which can be interpreted as u and d quarks. Operators in the valence pion sector can be built. Masses and decay constants are analyzed by using PQChPT formulae at next-to-leading order.

  2. New dinuclear copper(II) and zinc(II) complexes for the investigation of sugar-metal ion interactions.

    Science.gov (United States)

    Bera, Manindranath; Patra, Ayan

    2011-10-18

    We have studied the binding interactions of biologically important carbohydrates (D-glucose, D-xylose and D-mannose) with the newly synthesized five-coordinate dinuclear copper(II) complex, [Cu(2)(hpnbpda)(μ-OAc)] (1) and zinc(II) complex, [Zn(2)(hpnbpda)(μ-OAc)] (2) [H(3)hpnbpda=N,N'-bis(2-pyridylmethyl)-2-hydroxy-1,3-propanediamine-N,N'-diacetic acid] in aqueous alkaline solution. The complexes 1 and 2 are fully characterized both in solid and solution using different analytical techniques. A geometrical optimization was made of the ligand H(3)hpnbpda and the complexes 1 and 2 by molecular mechanics (MM+) method in order to establish the stable conformations. All carbohydrates bind to the metal complexes in a 1:1 molar ratio. The binding events have been investigated by a combined approach of FTIR, UV-vis and (13)C NMR spectroscopic techniques. UV-vis spectra indicate a significant blue shift of the absorption maximum of complex 1 during carbohydrate coordination highlighting the sugar binding ability of complex 1. The apparent binding constants of the substrate-bound copper(II) complexes have been determined from the UV-vis titration experiments. The binding ability and mode of binding of these sugar substrates with complex 2 are indicated by their characteristic coordination induced shift (CIS) values in (13)C NMR spectra for carbon atoms C1, C2, and C3 of sugar substrates. Copyright © 2011 Elsevier Ltd. All rights reserved.

  3. Spectroscopic and Thermogravimetric Investigation of Cd(II Dinonyldithiophosphate: Removal of Cadmium from Aqueous Solutions

    Directory of Open Access Journals (Sweden)

    Nermin Biricik

    2015-01-01

    Full Text Available Dinonyldithiophosphoric acid (HDDTP was synthesised from the reaction of phosphorus pentasulphide and nonyl alcohol. Dinonyldithiophosphate complex of cadmium [Cd(DDTP2] was prepared by mixing solutions of Cd(II with HDDTP in ethanol at room temperature. The acid and its complex were characterised by elemental analysis and spectroscopy. The thermal behaviour of Cd(DNDTP2 was investigated by thermogravimetric analysis. Removal of Cd(II from aqueous media by HDDTP solution was also studied. The optimum conditions for removal of Cd(II were investigated for effects of solvent, pH, contact time, concentration, and inorganic anions. Cd(II was quantitatively removed from aqueous solutions at the pH range of 0.5II ≥2/1. It can be stated that contact of the Cd(II with HDDTP was sufficient for quantitative removing of cadmium from acidic aqueous solutions.

  4. Microcanonical unimolecular rate theory at surfaces. II. Vibrational state resolved dissociative chemisorption of methane on Ni(100).

    Science.gov (United States)

    Abbott, H L; Bukoski, A; Harrison, I

    2004-08-22

    A three-parameter microcanonical theory of gas-surface reactivity is used to investigate the dissociative chemisorption of methane impinging on a Ni(100) surface. Assuming an apparent threshold energy for dissociative chemisorption of E(0)=65 kJ/mol, contributions to the dissociative sticking coefficient from individual methane vibrational states are calculated: (i) as a function of molecular translational energy to model nonequilibrium molecular beam experiments and (ii) as a function of temperature to model thermal equilibrium mbar pressure bulb experiments. Under fairly typical molecular beam conditions (e.g., E(t)>/=25 kJ mol(-1), T(s)>/=475 K, T(n)state dominates the overall sticking. In contrast, under thermal equilibrium conditions at temperatures T>/=100 K the dissociative sticking is dominated by methane in vibrationally excited states, particularly those involving excitation of the nu(4) bending mode. Fractional energy uptakes f(j) defined as the fraction of the mean energy of the reacting gas-surface collision complexes that derives from specific degrees of freedom of the reactants (i.e., molecular translation, rotation, vibration, and surface) are calculated for thermal dissociative chemisorption. At 500 K, the fractional energy uptakes are calculated to be f(t)=14%, f(r)=21%, f(v)=40%, and f(s)=25%. Over the temperature range from 500 K to 1500 K relevant to thermal catalysis, the incident gas-phase molecules supply the preponderance of energy used to surmount the barrier to dissociative chemisorption, f(g)=f(t)+f(r)+f(v) approximately 75%, with the highest energy uptake always coming from the molecular vibrational degrees of freedom. The predictions of the statistical, mode-nonspecific microcanonical theory are compared to those of other dynamical theories and to recent experimental data. (c) 2004 American Institute of Physics

  5. Investigation of Cu(II) Binding to Bovine Serum Albumin by Potentiometry with an Ion Selective Electrode

    Science.gov (United States)

    Jie Liu

    2004-01-01

    A laboratory project that investigates Cu(II) bind to bovine serum albumin (BSA) in an aqueous solution is developed to assist undergraduate students in gaining better understanding of the interaction of ligands with biological macromolecule. Thus, students are introduced to investigation of Cu(II) binding to BSA by potentiometry with the Cu(II)…

  6. The Adsorption of Cd(II on Manganese Oxide Investigated by Batch and Modeling Techniques

    Directory of Open Access Journals (Sweden)

    Xiaoming Huang

    2017-09-01

    Full Text Available Manganese (Mn oxide is a ubiquitous metal oxide in sub-environments. The adsorption of Cd(II on Mn oxide as function of adsorption time, pH, ionic strength, temperature, and initial Cd(II concentration was investigated by batch techniques. The adsorption kinetics showed that the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by pseudo-second-order kinetic model with high correlation coefficients (R2 > 0.999. The adsorption of Cd(II on Mn oxide significantly decreased with increasing ionic strength at pH < 5.0, whereas Cd(II adsorption was independent of ionic strength at pH > 6.0, which indicated that outer-sphere and inner-sphere surface complexation dominated the adsorption of Cd(II on Mn oxide at pH < 5.0 and pH > 6.0, respectively. The maximum adsorption capacity of Mn oxide for Cd(II calculated from Langmuir model was 104.17 mg/g at pH 6.0 and 298 K. The thermodynamic parameters showed that the adsorption of Cd(II on Mn oxide was an endothermic and spontaneous process. According to the results of surface complexation modeling, the adsorption of Cd(II on Mn oxide can be satisfactorily simulated by ion exchange sites (X2Cd at low pH and inner-sphere surface complexation sites (SOCd+ and (SO2CdOH− species at high pH conditions. The finding presented herein plays an important role in understanding the fate and transport of heavy metals at the water–mineral interface.

  7. Accurate segmentation of leukocyte in blood cell images using Atanassov's intuitionistic fuzzy and interval Type II fuzzy set theory.

    Science.gov (United States)

    Chaira, Tamalika

    2014-06-01

    In this paper automatic leukocyte segmentation in pathological blood cell images is proposed using intuitionistic fuzzy and interval Type II fuzzy set theory. This is done to count different types of leukocytes for disease detection. Also, the segmentation should be accurate so that the shape of the leukocytes is preserved. So, intuitionistic fuzzy set and interval Type II fuzzy set that consider either more number of uncertainties or a different type of uncertainty as compared to fuzzy set theory are used in this work. As the images are considered fuzzy due to imprecise gray levels, advanced fuzzy set theories may be expected to give better result. A modified Cauchy distribution is used to find the membership function. In intuitionistic fuzzy method, non-membership values are obtained using Yager's intuitionistic fuzzy generator. Optimal threshold is obtained by minimizing intuitionistic fuzzy divergence. In interval type II fuzzy set, a new membership function is generated that takes into account the two levels in Type II fuzzy set using probabilistic T co norm. Optimal threshold is selected by minimizing a proposed Type II fuzzy divergence. Though fuzzy techniques were applied earlier but these methods failed to threshold multiple leukocytes in images. Experimental results show that both interval Type II fuzzy and intuitionistic fuzzy methods perform better than the existing non-fuzzy/fuzzy methods but interval Type II fuzzy thresholding method performs little bit better than intuitionistic fuzzy method. Segmented leukocytes in the proposed interval Type II fuzzy method are observed to be distinct and clear. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Ab initio theory of superconductivity in a magnetic field. II. Numerical solution

    Science.gov (United States)

    Linscheid, A.; Sanna, A.; Gross, E. K. U.

    2015-07-01

    We numerically investigate the spin density functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding Paper I [A. Linscheid et al., Phys. Rev. B 92, 024505 (2015), 10.1103/PhysRevB.92.024505]. As a test system, we employ a free-electron gas featuring an exchange splitting, a phononic pairing field, and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen-Cooper-Schrieffer theory, and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasiparticle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many-body excitations of the superconductor and represents the extension to superconductivity of the G0W0 method in band-structure theory. This superconducting G0W0 method vastly improves the predicted spectra.

  9. A Study of Tongue and Pulse Diagnosis in Traditional Korean Medicine for Stroke Patients Based on Quantification Theory Type II

    Directory of Open Access Journals (Sweden)

    Mi Mi Ko

    2013-01-01

    Full Text Available In traditional Korean medicine (TKM, pattern identification (PI diagnosis is important for treating diseases. The aim of this study was to comprehensively investigate the relationship between the PI type and tongue diagnosis or pulse diagnosis variables. The study included 1,879 stroke patients who were admitted to 12 oriental medical university hospitals from June 2006 through March 2009. The status of the pulse and tongue was examined in each patient. Additionally, to investigate relatively important indicators related to specialist PI, the quantification theory type II analysis was performed regarding the PI type. In the first axis quantification of the external criteria, the Qi-deficiency and the Yin-deficiency patterns were located in the negative direction, while the dampness-phlegm (DP and fire-heat patterns were located in the positive direction. The explanatory variable with the greatest impact on the assessment was a fine pulse. In the second axis quantification, the external criteria were divided into either the DP or non-DP patterns. The slippery pulse exhibited the greatest effect on the division. This study attempted to build a model using a statistical method to objectively quantify PI and various indicators that constitute the unique diagnosis system of TKM. These results should assist the development of future diagnostic standards in stroke PI.

  10. Localization landscape theory of disorder in semiconductors. II. Urbach tails of disordered quantum well layers

    Science.gov (United States)

    Piccardo, Marco; Li, Chi-Kang; Wu, Yuh-Renn; Speck, James S.; Bonef, Bastien; Farrell, Robert M.; Filoche, Marcel; Martinelli, Lucio; Peretti, Jacques; Weisbuch, Claude

    2017-04-01

    Urbach tails in semiconductors are often associated to effects of compositional disorder. The Urbach tail observed in InGaN alloy quantum wells of solar cells and LEDs by biased photocurrent spectroscopy is shown to be characteristic of the ternary alloy disorder. The broadening of the absorption edge observed for quantum wells emitting from violet to green (indium content ranging from 0% to 28%) corresponds to a typical Urbach energy of 20 meV. A three-dimensional absorption model is developed based on a recent theory of disorder-induced localization which provides the effective potential seen by the localized carriers without having to resort to the solution of the Schrödinger equation in a disordered potential. This model incorporating compositional disorder accounts well for the experimental broadening of the Urbach tail of the absorption edge. For energies below the Urbach tail of the InGaN quantum wells, type-II well-to-barrier transitions are observed and modeled. This contribution to the below-band-gap absorption is particularly efficient in near-ultraviolet emitting quantum wells. When reverse biasing the device, the well-to-barrier below-band-gap absorption exhibits a red-shift, while the Urbach tail corresponding to the absorption within the quantum wells is blue-shifted, due to the partial compensation of the internal piezoelectric fields by the external bias. The good agreement between the measured Urbach tail and its modeling by the localization theory demonstrates the applicability of the latter to compositional disorder effects in nitride semiconductors.

  11. Periodic Density Functional Theory Calculations of Sr(II) and Zn(II) Adsorption onto the (110) Face of Rutile

    Science.gov (United States)

    Bandura, A. V.; Kubicki, J.

    2002-12-01

    Periodic DFT energy minimizations were performed with Sr(II) and Zn(II) adsorbed onto the (110) face of rutile using the program CASTEP (Accelrys, Inc.). Ultra-soft pseudopotentials, an energy cut-off of 340 eV, the Generalized Gradient Approximation, and Perdew-Wang functionals were employed to calculate energies. A 3-layer thick slab of rutile (alpha-titanium dioxide) was relaxed in P2 symmetry with the central layer of atoms constrained to mimic the bulk experimental crystal coordinates. Both the Sr(II) and Zn(II) were surrounded by a solvation sphere of water molecules on the side opposite the rutile crystal face in order to approximate the water-mineral interface. Sr(II) was found to be stable in a quadradentate configuration bonded to two terminal Ti-OH oxygen atoms and two bridging (Ti-O-Ti) oxygen atoms with a distance of 2.5 Angstroms to the rutile surface. This configuration is essentially the same as that derived by Fenter and coworkers using X-ray standing wave (XSW) spectroscopy. Zn(II) was predicted to be stable in two configurations suggested by XSW spectroscopy: a monodentate complex to a bridging oxygen atom and a bidentate configuration bonded to two terminal Ti-OH oxygen atoms.

  12. The Relation Between Policies Concerning Corporate Social Responsibility (CSR) and Philosophical Moral Theories - An Empirical Investigation

    DEFF Research Database (Denmark)

    Frederiksen, Claus Strue

    2010-01-01

    This article examines the relation between policies concerning Corporate Social Responsibility (CSR) and philosophical moral theories. The objective is to determine which moral theories form the basis for CSR policies. Are they based on ethical egoism, libertarianism, utilitarianism or some kind...... of common-sense morality? In order to address this issue, I conducted an empirical investigation examining the relation between moral theories and CSR policies, in companies engaged in CSR. Based on the empirical data I collected, I start by suggesting some normative arguments used by the respondents....... Secondly, I suggest that these moral arguments implicitly rely on some specific moral principles, which I characterise. Thirdly, on the basis of these moral principles, I suggest the moral theories upon which the CSR policies are built. Previous empirical studies examining the relation between...

  13. Who's Wooing Whom II? An Experimental Investigation of Date-Initiation and Expectancy Violation.

    Science.gov (United States)

    Mongeau, Paul A.; Carey, Colleen M.

    1996-01-01

    States that recent studies on first-date expectations and enactments indicated that men evaluate female-initiated first dates in more sexual ways than do females. Cautions that results also indicate that participants reported less intimacy on such dates. Uses expectancy violation theory to investigate the conflicting results. Finds that…

  14. Spectroelectrochemical Investigation of the One-Electron Reduction of Nonplanar Nickel(II) Porphyrins.

    Science.gov (United States)

    Schindler, Julian; Kupfer, Stephan; Zedler, Linda; Wächtler, Maria; Gräfe, Stefanie; Ryan, Aoife A; Senge, Mathias O; Dietzek, Benjamin

    2016-11-04

    The electrochemical reduction of a series of nickel porphyrins with an increasing number of substituents was investigated in acetonitrile. A one-electron reduction of [5,15-bis(1-ethylpropyl)porphyrinato]nickel(II) leads to π-anion radicals and to efficient formation of phlorin anions, presumably by disproportionation and subsequent protonation of the doubly reduced species. The phlorin anion was identified by using cyclic voltammetry and UV/Vis and resonance Raman spectroelectrochemistry, complemented by quantum-chemical calculations to assign the spectral signatures. The theoretical analysis of the potential-energy landscape of the singly reduced species suggests a thermally activated intersystem crossing that populates the quartet state and thus lowers the energy barrier towards disproportionation channels. Structure-reactivity correlations are investigated by considering different substitution patterns of the investigated nickel(II) porphyrin cores, that is, for the porphyrin with additional β-aryl ([5,15-bis(1-ethylpropyl)-2,8,12,18-tetra(p-tolyl)porphyrinato]nickel(II)) and meso-alkyl substitution ([5,10,15,20-tetrakis(1-ethylpropyl)porphyrinato]nickel(II)), no phlorin anion formation was observed under electrochemical conditions. This observation is correlated either to kinetic inhibition of the disproportionation reaction or to lower reactivity of the subsequently formed doubly reduced species towards protonation. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Discovery of Quantum structure and A Theory of Everything Part I and Part II

    Science.gov (United States)

    Zhang, Meggie

    2012-10-01

    (Part I) During my research I discovered logical errors in the logic of science and in mathematics. These errors caused scientists missed out important information when interpreting data. This led me to revisit the method of science and the existing results and able to find new information, which lead to the discovery of photon's structure. A ``particle collision illumination'' experiment then provided direct evidence supported the structure. Analysis of the properties of the structure suggested an organized but not-continuous multi-dimension (n-D) space within. Therefore I formed a hypothesis of a not-continuous n-D space structure. In search for evidence, I turned into crystal technology, and found direct evidence supported the hypotesis, then further particle collision found more evidence support this finding. (Part II) Analysis of single electron buildup revealed star and galaxy formation is from a single particle following a predictable pattern. This pattern is also common in matter formation. Analysis of the quantum structure suggested the formation of a larger structure through the space expansion within the structure. Further experiment results support the finding and result revealed the expansion is through space folding. Result also suggested a violation of energy conservation law that energy is created during the formation of matter, and matter itself is moving from a lower energy state to a higher energy state. When putting all information together, I arrived to a theory of everything which gives explanations to all existing phenomenon in the universe including black hole, dark energy, star formation, consciousness.

  16. Investigations of the Ligand Electronic Effects on α-Diimine Nickel(II Catalyzed Ethylene Polymerization

    Directory of Open Access Journals (Sweden)

    Lihua Guo

    2016-01-01

    Full Text Available The synthesis and characterization of a series of dibenzhydryl-based α-diimine Ni(II complexes bearing a range of electron-donating or -withdrawing groups are described. Polymerization with ethylene is investigated in detail, involving the activator effect, influence of polymerization conditions on catalyst activity, thermal stability, polymer molecular weight and melting point. All of these Ni(II complexes show great activity (up to 6 × 106 g of PE (mol of Ni−1·h−1, exceptional thermal stability (stable at up to 100 °C and generate polyethylene with very high molecular weight (Mn up to 1.6 × 106 and very narrow molecular weight distribution. In the dibromo Ni(II system, the electronic perturbations exhibit little variation on the ethylene polymerization. In the Ni(acac system, dramatic ligand electronic effects are observed in terms of catalytic activity and polyethylene molecular weight.

  17. Specification Theory, Patterns, and Models in Information Systems Domains: An Exploratory Investigation

    Science.gov (United States)

    Woolridge, Richard William

    2010-01-01

    Application and project domain specifications are an important aspect of Information Systems (IS) development. Observations of over thirty IS projects suggest dimly perceived structural patterns in specifications that are unaccounted for in research and practice. This investigation utilizes a theory building with case studies methodology to…

  18. Attributional Theory in Investigating Public Music Performance in Higher Music Education

    Science.gov (United States)

    Schneider Grings, Ana Francisca; Hentschke, Liane

    2017-01-01

    The purpose of this research was to investigate the causes attributed by undergraduate music students to situations of failure and success in public music performance. Attributional Theory has been used in this research as the theoretical framework to understand how situations of success and failure are interpreted by the person of the activity.…

  19. An Application of the Diffusion of Innovations Theory to the Investigation of Blended Language Learning

    Science.gov (United States)

    Grgurovic, Maja

    2014-01-01

    This study investigates technology-enhanced blended learning in an English as a Second Language (ESL) program from the theoretical perspective of Diffusion of Innovations theory. The study first established that the use of a learning management system (LMS) in two ESL classes represented an educational innovation. Next, the innovation attributes…

  20. Alkali metal ion binding to glutamine and glutamine derivatives investigated by infrared action spectroscopy and theory

    NARCIS (Netherlands)

    Bush, M. F.; Oomens, J.; Saykally, R. J.; Williams, E. R.

    2008-01-01

    The gas-phase structures of alkali-metal cationized glutamine are investigated by using both infrared multiple photon dissociation (TRMPD) action spectroscopy, utilizing light generated by a free electron laser, and theory. The IRMPD spectra contain many similarities that are most consistent with

  1. An Investigation of Factors Affecting the Degree of Naive Impetus Theory Application

    Science.gov (United States)

    Liu, Xiufeng; MacIsaac, Dan

    2005-01-01

    This study investigates factors affecting the degree of novice physics students application of the naive impetus theory. Six hundred and fourteen first-year university engineering physics students answered the Force Concept Inventory as a pre-test for their calculus-based course. We examined the degree to which students consistently applied the…

  2. Investigating Differences in Teacher Practices through a Complexity Theory Lens: The Influence of Teacher Education

    Science.gov (United States)

    Martin, Susan D.; Dismuke, Sherry

    2018-01-01

    How to prepare teachers to be effective in our nations' classrooms seems to get increasingly complex, yet the links between teacher education and teachers' eventual practices are little understood. Using complexity theory as a theoretical framework, this mixed-methods study investigated writing teacher practices of 23 elementary teachers. Twelve…

  3. Investigating Acceptance toward Mobile Learning to Assist Individual Knowledge Management: Based on Activity Theory Approach

    Science.gov (United States)

    Liaw, Shu-Sheng; Hatala, Marek; Huang, Hsiu-Mei

    2010-01-01

    Mobile devices could facilitate human interaction and access to knowledge resources anytime and anywhere. With respect to wide application possibilities of mobile learning, investigating learners' acceptance towards it is an essential issue. Based on activity theory approach, this research explores positive factors for the acceptance of m-learning…

  4. DNA incision evaluation, binding investigation and biocidal screening of Cu(II), Ni(II) and Co(II) complexes with isoxazole Schiff bases.

    Science.gov (United States)

    Ganji, Nirmala; Chityala, Vijay Kumar; Marri, Pradeep Kumar; Aveli, Rambabu; Narendrula, Vamsikrishna; Daravath, Sreenu; Shivaraj

    2017-10-01

    Two new series of binary metal complexes [M(L 1 ) 2 ] and [M(L 2 ) 2 ] where, M=Cu(II), Ni(II) & Co(II) and L 1 =4-((3,4-dimethylisoxazol-5-ylimino)methyl)benzene-1,3-diol; L 2 =2-((3,4-dimethylisoxazol-5-ylimino)methyl)-5-methoxyphenol were synthesized and characterized by elemental analysis, 1 H NMR, 13 C NMR, FT-IR, ESI mass, UV-Visible, magnetic moment, ESR, SEM and powder XRD studies. Based on these results, a square planar geometry is assigned for all the metal complexes where the Schiff base acts as uninegatively charged bidentate chelating agent via the hydroxyl oxygen and azomethine nitrogen atoms. DNA binding studies of all the complexes with calf thymus DNA have been comprehensively investigated using electronic absorption spectroscopy, fluorescence quenching and viscosity studies. The oxidative and photo cleavage affinity of metal complexes towards supercoiled pBR322 DNA has been ascertained by agarose gel electrophoresis assay. From the results, it is observed that all the metal complexes bind effectively to CT-DNA via an intercalative mode of binding and also cleave pBR322 DNA in a promising manner. Further the Cu(II) complexes have shown better binding and cleavage properties towards DNA. The antimicrobial activities of the Schiff bases and their metal complexes were studied on bacterial and fungal strains and the results denoted that the complexes are more potent than their Schiff base ligands. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Emotion and Theory of Mind in Schizophrenia-Investigating the Role of the Cerebellum.

    Science.gov (United States)

    Mothersill, Omar; Knee-Zaska, Charlotte; Donohoe, Gary

    2016-06-01

    Social cognitive dysfunction, including deficits in facial emotion recognition and theory of mind, is a core feature of schizophrenia and more strongly predicts functional outcome than neurocognition alone. Although traditionally considered to play an important role in motor coordination, the cerebellum has been suggested to play a role in emotion processing and theory of mind, and also shows structural and functional abnormalities in schizophrenia. The aim of this systematic review was to investigate the specific role of the cerebellum in emotion and theory of mind deficits in schizophrenia using previously published functional neuroimaging studies. PubMed and PsycINFO were used to search for all functional neuroimaging studies reporting altered cerebellum activity in schizophrenia patients during emotion processing or theory of mind tasks, published until December 2014. Overall, 14 functional neuroimaging studies were retrieved. Most emotion studies reported lower cerebellum activity in schizophrenia patients relative to healthy controls. In contrast, the theory of mind studies reported mixed findings. Altered activity was observed across several posterior cerebellar regions involved in emotion and cognition. Weaker cerebellum activity in schizophrenia patients relative to healthy controls during emotion processing may contribute to blunted affect and reduced ability to recognise emotion in others. This research could be expanded by examining the relationship between cerebellum function, symptomatology and behaviour, and examining cerebellum functional connectivity in patients during emotion and theory of mind tasks.

  6. Investigating the air oxidation of V(II) ions in a vanadium redox flow battery

    Science.gov (United States)

    Ngamsai, Kittima; Arpornwichanop, Amornchai

    2015-11-01

    The air oxidation of vanadium (V(II)) ions in a negative electrolyte reservoir is a major side reaction in a vanadium redox flow battery (VRB), which leads to electrolyte imbalance and self-discharge of the system during long-term operation. In this study, an 80% charged negative electrolyte solution is employed to investigate the mechanism and influential factors of the reaction in a negative-electrolyte reservoir. The results show that the air oxidation of V(II) ions occurs at the air-electrolyte solution interface area and leads to a concentration gradient of vanadium ions in the electrolyte solution and to the diffusion of V(II) and V(III) ions. The effect of the ratio of the electrolyte volume to the air-electrolyte solution interface area and the concentrations of vanadium and sulfuric acid in an electrolyte solution is investigated. A higher ratio of electrolyte volume to the air-electrolyte solution interface area results in a slower oxidation reaction rate. The high concentrations of vanadium and sulfuric acid solution also retard the air oxidation of V(II) ions. This information can be utilized to design an appropriate electrolyte reservoir for the VRB system and to prepare suitable ingredients for the electrolyte solution.

  7. Emission Channeling Investigation of Implantation Defects and Impurities in II-VI-Semiconductors

    CERN Multimedia

    Trojahn, I; Malamud, G; Straver, J; Ronnqvist, C; Jahn, S-G; Restle, M

    2002-01-01

    Detailed knowledge on the behaviour of implantation damage and its influence on the lattice position and environment of implanted dopants in II-VI-compound semiconductors is necessary for a clear interpretation of results from other investigation methods and finally for technical utilization. Besides, a precise localization of impurities could help to clarify the discussion about the instability of the electrical properties of some dopants, called " aging ".\\\\ \\\\We intend to use the emission channeling method to investigate: \\\\ \\\\i) The behaviour of implantation damage which shall be probed by the lattice location of isoelectronic isotopes (Zn,Cd,Hg,Se,Te) directly after implantation at different temperatures, doses and vacancy densities and after annealing treatments, and ii) the precise lattice sites of the acceptor Ag and donor In under different conditions by implanting precursors Cd and In isotopes. \\\\ \\\\Further on we would like to test the application of a two-dimensional position and energy sensitive e...

  8. Quality of Life Theory II. Quality of Life as the Realization of Life Potential: A Biological Theory of Human Being

    Directory of Open Access Journals (Sweden)

    Soren Ventegodt

    2003-01-01

    Full Text Available This review presents one of the eight theories of the quality of life (QOL used for making the SEQOL (self-evaluation of quality of life questionnaire or the quality of life as realizing life potential. This theory is strongly inspired by Maslow and the review furthermore serves as an example on how to fulfill the demand for an overall theory of life (or philosophy of life, which we believe is necessary for global and generic quality-of-life research.Whereas traditional medical science has often been inspired by mechanical models in its attempts to understand human beings, this theory takes an explicitly biological starting point. The purpose is to take a close view of life as a unique entity, which mechanical models are unable to do. This means that things considered to be beyond the individual's purely biological nature, notably the quality of life, meaning in life, and aspirations in life, are included under this wider, biological treatise. Our interpretation of the nature of all living matter is intended as an alternative to medical mechanism, which dates back to the beginning of the 20th century. New ideas such as the notions of the human being as nestled in an evolutionary and ecological context, the spontaneous tendency of self-organizing systems for realization and concord, and the central role of consciousness in interpreting, planning, and expressing human reality are unavoidable today in attempts to scientifically understand all living matter, including human life.

  9. Structural Investigation in Solution of a series of five-Coordinate Bisphosphinoaryl Ruthenium(II) Complexes

    NARCIS (Netherlands)

    Koten, G. van; Dani, P.; Kink, G. van

    2000-01-01

    The structure of the ruthenium(II) complexes [RuCl{C6H2(CH2PPh2)2-2,6-R-4}(PPh3)] [R = H (1), Ph (2) or Br (3)] was investigated in solution using two-dimensional NMR techniques (1H-1H-, 13C-1H- and 31P-1H-correlation NMR spectroscopy and 1H NOESY). The 1H and 13C NMR spectra of the complexes 1-3

  10. The new production theory for health care through clinical reengineering: a study of clinical guidelines--Part II.

    Science.gov (United States)

    Sharp, J R

    1995-01-01

    In Part I of this two-part article, in the December 1994 issue of the journal, the author discussed the manufacturing theories of Peter Drucker in terms of their applicability for the health care field. He concluded that Drucker's four principles and practices of manufacturing--statistical quality control, manufacturing accounting, modular organization, and systems approach--do have application to the health care system. Clinical guidelines, a variation on the Drucker theory, are a specific example of the manufacturing process in health. The performance to date of some guidelines and their implications for the health care reform debate are discussed in Part II of the article.

  11. Investigation on the efficiency and mechanism of Cd(II) and Pb(II) removal from aqueous solutions using MgO nanoparticles.

    Science.gov (United States)

    Xiong, Chunmei; Wang, Wei; Tan, Fatang; Luo, Fan; Chen, Jianguo; Qiao, Xueliao

    2015-12-15

    In this study, the removal of Cd(II) and Pb(II) from aqueous solutions using MgO nanoparticles prepared by a simple sol-gel method was investigated. The efficiency of Cd(II) and Pb(II) removal was examined through batch adsorption experiments. For the single adsorption of Cd(II) and Pb(II), The adsorption kinetics and isotherm data obeyed well Pseudo-second-order and Langmuir models, indicating the monolayer chemisorption of heavy metal ions. The maximum adsorption capacities calculated by Langmuir equation were 2294 mg/g for Cd(II) and 2614 mg/g for Pb(II), respectively. The adsorption process was controlled simultaneously by external mass transfer and intraparticle diffusion. In the binary system, a competitive adsorption was observed, showing preference of adsorption followed Pb(II) >Cd(II). Significantly, the elution experiments confirmed that neither Cd(II) nor Pb(II) could be greatly desorbed after water washing even for five times. XRD and XPS measurements revealed the mechanism of Cd(II) and Pb(II) removal by MgO nanoparticles was mainly involved in precipitation and adsorption on the surface of MgO, resulting from the interaction between active sites of MgO and heavy metal ions. Easy preparation, remarkable removal efficiency and firmly adsorptive ability make the MgO nanoparticles to be an efficient material in the treatment of heavy metal-contaminated water. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Synthesis, crystal structure, spectroscopic investigations and DFT calculations of the copper(II) complex of 4-(Trifluoromethyl)pyridine-2-carboxylic acid

    Science.gov (United States)

    Vural, Hatice; Orbay, Metin

    2017-10-01

    A novel polymeric complex of Cu(II) ion, [Cu(tfpc)2]n [tfpc: 4-(Trifluoromethyl)pyridine-2-carboxylate] has been prepared and characterized spectroscopically (by FT-IR) and structurally (by single-crystal XRD). The geometry around the Cu(II) center can be described as square planar made by tfpc ligand having nitrogen and oxygen atoms. Additionally, the Cu(II) complex has a one-dimensional double-bridged polymeric structure in which Cu(II) ions are bridged by two oxygen atoms of adjacent planes. The crystal packing has been stabilized by Csbnd H⋯O intra and intermolecular hydrogen bonds. The molecular structure of the Cu(II) complex has been optimized using the Density Functional Theory (DFT) B3LYP, B3PW91 and PBEPBE levels with 6-311+G(d,p) basis set. The calculated electronic spectra have been explained using the time dependent DFT (TD-DFT) method by applying the polarized continuum model (PCM). The vibrational spectral data have been calculated and compared with experimental ones. The non-linear optical (NLO) properties of the title compound have been investigated using the DFT method with three different levels. Natural Bond Orbital (NBO) property of the Cu(II) complex has been performed by the B3LYP density functional and the 6-311+G(d,p) basis set.

  13. A Field Investigation of Implicit Theory Congruence in Leader-Follower Relationships

    OpenAIRE

    Coyle, Patrick

    2015-01-01

    The purpose of the following study was to investigate the role of interpersonal congruence between leaders' and followers' implicit theories of leadership (ILTs) and followership (IFTs) in both partners' perspectives of the leader-follower relationship. While most literature focuses on assessments of the leader-member exchange (LMX) relationship, this study examined perceived support, identification with one's partner, and contribution to the relationship, in addition to LMX. Congruence bet...

  14. Computational investigations of trans-platinum(II) oxime complexes used as anticancer drug

    Science.gov (United States)

    Sayin, Koray; Karakaş, Duran

    2018-01-01

    Some platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum is calculated at the same level of theory and examined in detail. Quantum chemical parameters which have been mainly used are investigated and their formulas are given in detail. Additionally, selected quantum chemical parameters of studied complexes are calculated. New theoretical IC50% formulas are derived and biological activity rankings of mentioned complexes are investigated.

  15. First-Order Logic Investigation of Relativity Theory with an Emphasis on Accelerated Observers

    Science.gov (United States)

    Székely, Gergely

    2010-05-01

    This thesis is mainly about extensions of the first-order logic axiomatization of special relativity introduced by Andréka, Madarász and Németi. These extensions include extension to accelerated observers, relativistic dynamics and general relativity; however, its main subject is the extension to accelerated observers (AccRel). One surprising result is that natural extension to accelerated observers is not enough if we want our theory to imply certain experimental facts, such as the twin paradox. Even if we add the whole first-order theory of real numbers to this natural extension, it is still not enough to imply the twin paradox. Nevertheless, that does not mean that this task cannot be carried out within first-order logic since by approximating a second-order logic axiom of real numbers, we introduce a first-order axiom schema that solves the problem. Our theory AccRel nicely fills the gap between special and general relativity theories, and only one natural generalization step is needed to achieve a first-order logic axiomatization of general relativity from it. We also show that AccRel is strong enough to make predictions about the gravitational effect slowing down time. Our general aims are to axiomatize relativity theories within pure first-order logic using simple, comprehensible and transparent basic assumptions (axioms); to prove the surprising predictions (theorems) of relativity theories from a few convincing axioms; to eliminate tacit assumptions from relativity by replacing them with explicit axioms formulated in first-order logic (in the spirit of the first-order logic foundation of mathematics and Tarski's axiomatization of geometry); and to investigate the relationship between the axioms and the theorems.

  16. Method and basis set investigation for trans-platinum(II oxime complex

    Directory of Open Access Journals (Sweden)

    Koray SAYIN

    2014-10-01

    Full Text Available The optimized molecular structure and stretching frequencies of platinum(II oxime complex were investigated with HF, MP2, pure and hybrid DFT methods. CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB and SDD basis sets were used in calculations. Correlation coefficients of bond lengths and angles, computational job cpu time and stretching frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G is the best level for bond lengths, angles and computational job cpu time.  BPW91/CEP-31G is the best levels for stretching frequencies of oximato-bridged Pt(II complex.

  17. Investigation of the polarization state of dual APPLE-II undulators.

    Science.gov (United States)

    Hand, Matthew; Wang, Hongchang; Dhesi, Sarnjeet S; Sawhney, Kawal

    2016-01-01

    The use of an APPLE II undulator is extremely important for providing a high-brilliance X-ray beam with the capability to switch between various photon beam polarization states. A high-precision soft X-ray polarimeter has been used to systematically investigate the polarization characteristics of the two helical APPLE II undulators installed on beamline I06 at Diamond Light Source. A simple data acquisition and processing procedure has been developed to determine the Stokes polarization parameters for light polarized at arbitrary linear angles emitted from a single undulator, and for circularly polarized light emitted from both undulators in conjunction with a single-period undulator phasing unit. The purity of linear polarization is found to deteriorate as the polarization angle moves away from the horizontal and vertical modes. Importantly, a negative correlation between the degree of circular polarization and the photon flux has been found when the phasing unit is used.

  18. On a nascent mathematical-physical latency-information theory, part II: the revelation of guidance theory for intelligence and life system designs

    Science.gov (United States)

    Feria, Erlan H.

    2009-05-01

    crystal, inclusive of a leadless chip carrier for an uncertainty, or noisy life-space sensor. The eight performance bounds of our guidance theory for intelligence and life system designs will be illustrated with practical examples. Moreover, a four quadrants (quadrants I and III for the two physical theories and quadrants II and IV for the two mathematical ones) LIT revolution is advanced that highlights both the discovered dualities and the fundamental properties of signal compressors leading to a unifying communication embedded recognition (CER) system architecture.

  19. The Schwinger α-PARAMETRIC Representation of the Finite-Temperature Field Theory:. Renormalization II

    Science.gov (United States)

    Benhamou, Mabrouk; Kassou-Ou-Ali, Ahmed

    We extend to finite-temperature field theories, involving charged scalar or nonvanishing spin particles, the α parametrization of field theories at zero temperature. This completes a previous work concerning the scalar theory. As there, a function θ, which contains all temperature dependence, appears in the α integrand. The function θ is an extension of the usual theta function. The implications of the α parametrization for the renormalization problem are discussed.

  20. Fermion perturbations in string-theory black holes II: the higher dimensional case

    CERN Document Server

    Piedra, Owen Pavel Fernández; Santana, Y Jiménez; Noris, L Figueredo

    2012-01-01

    In this paper we report the results of a detailed investigation of the complete time evolution of massless fermion fields propagating in spacetimes of higher dimensional stringy black hole solutions, obtained from intersecting branes in string/$M$ theory. We write the Dirac equation in $D$-dimensional spacetime in a form suitable to perform a numerical integration of it, and using a Prony fitting of the time domain data, we determine the quasinormal frequencies that characterize the test field evolution at intermediary times. We also present the results obtained for the quasinormal frequencies using a sixth order WKB approximation, that are in perfect agreement with the numerical results. The power law exponents that describe the field relaxation at very late times are also determined, and we show that they depends upon the dimensionality of space-time, and are identical to that associated with the relaxation of boson fields for odd dimensions. The dependance of the frequencies and damping factor of the spino...

  1. Multiple Intelligences and ESL Teaching and Learning: An Investigation in KG II Classrooms in One Private School in Beirut, Lebanon

    Science.gov (United States)

    Ghamrawi, Norma

    2014-01-01

    This study examined teachers' use of the Multiple Intelligences Theory on vocabulary acquisition by preschoolers during English as a second language (ESL) classes in a K-12 school in Lebanon. Eighty kindergartners (KG II, aged 5 years) and eight teachers constituted the sample. The study used mixed methods, including observations of videotaped…

  2. Investigation of the polarization state of dual APPLE-II undulators

    Energy Technology Data Exchange (ETDEWEB)

    Hand, Matthew; Wang, Hongchang, E-mail: hongchang.wang@diamond.ac.uk; Dhesi, Sarnjeet S.; Sawhney, Kawal [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE (United Kingdom)

    2016-01-01

    Complete polarization analysis of the photon beam produced by a dual APPLE-II undulator configuration using a multilayer-based soft X-ray polarimeter is given. The use of an APPLE II undulator is extremely important for providing a high-brilliance X-ray beam with the capability to switch between various photon beam polarization states. A high-precision soft X-ray polarimeter has been used to systematically investigate the polarization characteristics of the two helical APPLE II undulators installed on beamline I06 at Diamond Light Source. A simple data acquisition and processing procedure has been developed to determine the Stokes polarization parameters for light polarized at arbitrary linear angles emitted from a single undulator, and for circularly polarized light emitted from both undulators in conjunction with a single-period undulator phasing unit. The purity of linear polarization is found to deteriorate as the polarization angle moves away from the horizontal and vertical modes. Importantly, a negative correlation between the degree of circular polarization and the photon flux has been found when the phasing unit is used.

  3. Game Theory Paradigm: A New Tool for Investigating Social Dysfunction in Major Depressive Disorders.

    Science.gov (United States)

    Wang, Yun; Yang, Liu-Qing; Li, Shu; Zhou, Yuan

    2015-01-01

    Social dysfunction is a prominent source of distress and disability in patients with major depressive disorder (MDD) but is commonly omitted from current clinical studies, although some researchers propose an evolutionary strategy to understand these negative outcomes. Limited knowledge about the neural basis of social dysfunction in MDD results from traditional paradigms, which lack insights into social interactions. Game theoretical modeling offers a new tool for investigating social-interaction impairments in neuropsychiatric disorders. This review first introduces three widely used games from game theory and the major behavioral and neuroimaging findings obtained using these games in healthy populations. We also address the factors that modulate behaviors in games and their neural bases. We then summarize the current findings obtained by using these games in depressed patients and discuss the clinical implications of these abnormal game behaviors. Finally, we briefly discuss future prospects that may further elucidate the clinical use of a game theory paradigm in MDD.

  4. Game Theory Paradigm: A New Tool for Investigating Social Dysfunction in Major Depressive Disorders

    Science.gov (United States)

    Wang, Yun; Yang, Liu-Qing; Li, Shu; Zhou, Yuan

    2015-01-01

    Social dysfunction is a prominent source of distress and disability in patients with major depressive disorder (MDD) but is commonly omitted from current clinical studies, although some researchers propose an evolutionary strategy to understand these negative outcomes. Limited knowledge about the neural basis of social dysfunction in MDD results from traditional paradigms, which lack insights into social interactions. Game theoretical modeling offers a new tool for investigating social-interaction impairments in neuropsychiatric disorders. This review first introduces three widely used games from game theory and the major behavioral and neuroimaging findings obtained using these games in healthy populations. We also address the factors that modulate behaviors in games and their neural bases. We then summarize the current findings obtained by using these games in depressed patients and discuss the clinical implications of these abnormal game behaviors. Finally, we briefly discuss future prospects that may further elucidate the clinical use of a game theory paradigm in MDD. PMID:26441689

  5. Game theory paradigm: a new tool for investigating social dysfunction in major depressive disorders

    Directory of Open Access Journals (Sweden)

    Yun eWang

    2015-09-01

    Full Text Available Social dysfunction is a prominent source of distress and disability in patients with major depressive disorder (MDD but is commonly omitted from current clinical studies, although some researchers propose an evolutionary strategy to understand these negative outcomes. Limited knowledge about the neural basis of social dysfunction in MDD results from traditional paradigms, which lack insights into social interactions. Game theoretical modelling offers a new tool for investigating social interaction impairments in neuropsychiatric disorders. This review first introduces three widely-used games from game theory and the major behavioral and neuroimaging findings obtained using these games in healthy populations. We also address the factors that modulate behaviors in games and their neural bases. We then summarize the current findings obtained by using these games in depressed patients and discuss the clinical implications of these abnormal game behaviors. Finally, we briefly discuss future prospects that may further elucidate the clinical use of a game theory paradigm in MDD.

  6. Robert R. Wilson Prize II: A Quantum Field Theory Approach to Intrabeam Scattering

    Science.gov (United States)

    Bjorken, James

    2017-01-01

    My involvement in the intrabeam scattering problem was very brief, from the autumn of 1981 to the summer of 1982. It occurred during my tenure at Fermilab. I entered the subject as an amateur in accelerator theory. But my experience in elementary-particle theory turned out to be of help in advancing the subject.

  7. The use and abuse of attachment theory in clinical practice with maltreated children, part II: treatment.

    Science.gov (United States)

    Allen, Brian

    2011-01-01

    Recent years have witnessed a growing debate about the role of attachment theory in the treatment of maltreated children. Many professional organizations have issued statements against physically restraining children as some attachment therapists promote; however, often lost in these debates is the fundamental issue of what attachment theory and research proposes as the appropriate form of treatment. Given that these attachment therapies are often directed toward maltreated children, it becomes critical for clinicians working with abused and neglected children to understand these issues and recognize unethical and dangerous treatments. This article provides a summary of the theoretical and empirical bases for the use of attachment theory in the treatment of maltreated school-age children, an examination of the ways questionable approaches to treatment have misinterpreted and misapplied attachment theory, and a conceptualization of attachment-based intervention grounded in current theory and research.

  8. A study in derived algebraic geometry volume II : deformations, lie theory and formal geometry

    CERN Document Server

    Gaitsgory, Dennis

    2017-01-01

    Derived algebraic geometry is a far-reaching generalization of algebraic geometry. It has found numerous applications in other parts of mathematics, most prominently in representation theory. This volume develops deformation theory, Lie theory and the theory of algebroids in the context of derived algebraic geometry. To that end, it introduces the notion of inf-scheme, which is an infinitesimal deformation of a scheme and studies ind-coherent sheaves on such. As an application of the general theory, the six-functor formalism for D-modules in derived geometry is obtained. This volume consists of two parts. The first part introduces the notion of ind-scheme and extends the theory of ind-coherent sheaves to inf-schemes, obtaining the theory of D-modules as an application. The second part establishes the equivalence between formal Lie group(oids) and Lie algebr(oids) in the category of ind-coherent sheaves. This equivalence gives a vast generalization of the equivalence between Lie algebras and formal moduli prob...

  9. Promising investigational drug candidates in phase I and phase II clinical trials for mesothelioma.

    Science.gov (United States)

    Guazzelli, Alice; Bakker, Emyr; Tian, Kun; Demonacos, Constantinos; Krstic-Demonacos, Marija; Mutti, Luciano

    2017-08-01

    Malignant mesothelioma is a rare and lethal malignancy primarily affecting the pleura and peritoneum. Mesothelioma incidence is expected to increase worldwide and current treatments remain ineffective, leading to poor prognosis. Within this article potential targets to improve the quality of life of the patients and assessment of further avenues for research are discussed. Areas covered: This review highlights emerging therapies currently under investigation for malignant mesothelioma with a specific focus on phase I and phase II clinical trials. Three main areas are discussed: immunotherapy (immune checkpoint blockade and cancer vaccines, among others), multitargeted therapy (such as targeting pro-angiogenic genes) and gene therapy (such as suicide gene therapy). For each, clinical trials are described to detail the current or past investigations at phase I and II. Expert opinion: The approach of applying existing treatments from other cancers does not show significant benefit, with the most promising outcome being an increase in survival of 2.7 months following combination of chemotherapy with bevacizumab. It is our opinion that the hypoxic microenvironment, the role of the stroma, and the metabolic status of mesothelioma should all be assessed and characterised to aid in the development of new treatments to improve patient outcomes.

  10. Combined Electrical, Optical and Nuclear Investigations of Impurities and Defects in II-VI Semiconductors

    CERN Multimedia

    2002-01-01

    % IS325 \\\\ \\\\ To achieve well controlled bipolar conductivity in II-VI semiconductors represents a fundamental problem in semiconductor physics. The doping problems are controversely discussed, either in terms of self compensation or of compensation and passivation by unintentionally introduced impurities. \\\\ \\\\It is the goal of our experiments at the new ISOLDE facility, to shed new light on these problems and to look for ways to circumvent it. For this aim the investigation of impurities and native defects and the interaction between each other shall be investigated. The use of radioactive ion beams opens the access to controlled site selective doping of only one sublattice via nuclear transmutation. The compensating and passivating mechanisms will be studied by combining nuclear, electrical and optical methods like Perturbed Angular Correlation~(PAC), Hall Effect~(HE), Deep Level Transient Spectroscopy~(DLTS), Photoluminescence Spectroscopy~(PL) and electron paramagnetic resonance (EPR). \\\\ \\\\We intend to ...

  11. Investigating the non-classical boundary conditions relevant to strain gradient theories

    Science.gov (United States)

    Jafari, Akbar; Ezzati, Meysam

    2017-02-01

    In the present study, two classes of non-classical constitutive equations consisting of the first and the second order strain gradients theories (FSG and SSG) were applied in order to develop the governing equations of static and free vibrational behavior of beam structures. The governing equations in orders of six and eight were constructed for FSG and SSG theories, respectively. Therefore, higher order or in other words non-classical boundary conditions (HOBCs or NCBCs) came into play in addition to the classical ones (CBCs). Some explanations were presented about the concept of the non-classical boundary conditions. Analytical and finite element (FE) approaches were employed to solve the governing equations. The analytical solutions were utilized in validation and convergence study of FE results. Comparisons were made with the relevant data reported in the open literature; however, to the best of the authors' knowledge, few references have been published on SSG theory and HOBCs. In the numerical studies, the effects of applying different combinations of CBCs and HOBCs to the static and free vibration behaviors of the beam were investigated. Moreover, the impacts of non-classical elastic constants and the beam size on its behavior were also studied.

  12. Mysterious inhibitory cell regulator investigated and found likely to be secretogranin II related

    Directory of Open Access Journals (Sweden)

    John E. Hart

    2017-10-01

    of secretogranin II of ∼70 residues, SgII-70, with the anti-EPL001 antibody seeing a discontinuous epitope. The fly antigen is probably Q9W2X8 (UniProt, an uncharacterised protein newly disclosed as a granin and provisionally dubbed macrogranin I (MgI. SgII and Q9W2X8 merit further investigation in the context of tissue-mass inhibition.

  13. Analysis of metal-matrix composite structures. I - Micromechanics constitutive theory. II - Laminate analyses

    Science.gov (United States)

    Arenburg, R. T.; Reddy, J. N.

    1991-01-01

    The micromechanical constitutive theory is used to examine the nonlinear behavior of continuous-fiber-reinforced metal-matrix composite structures. Effective lamina constitutive relations based on the Abouli micromechanics theory are presented. The inelastic matrix behavior is modeled by the unified viscoplasticity theory of Bodner and Partom. The laminate constitutive relations are incorporated into a first-order deformation plate theory. The resulting boundary value problem is solved by utilizing the finite element method. Attention is also given to computational aspects of the numerical solution, including the temporal integration of the inelastic strains and the spatial integration of bending moments. Numerical results the nonlinear response of metal matrix composites subjected to extensional and bending loads are presented.

  14. Ni(II, Pd(II and Pt(II complexes with ligand containing thiosemicarbazone and semicarbazone moiety: synthesis, characterization and biological investigation

    Directory of Open Access Journals (Sweden)

    SULEKH CHANDRA

    2008-07-01

    Full Text Available The synthesis of nickel(II, palladium(II and platinum(II complexes with thiosemicarbazone and semicarbazone of p-tolualdehyde are reported. All the new compounds were characterized by elemental analysis, molar conductance measurements, magnetic susceptibility measurements, mass, 1H-NMR, IR and electronic spectral studies. Based on the molar conductance measurements in DMSO, the complexes may be formulated as [Ni(L2Cl2] and [M(L2]Cl2 (where M = Pd(II and Pt(II due to their non-electrolytic and 1:2 electrolytic nature, respectively. The spectral data are consistent with an octahedral geometry around Ni(II and a square planar geometry for Pd(II and Pt(II, in which the ligands act as bidentate chelating agents, coordinated through the nitrogen and sulphur/oxygen atoms. The ligands and their metal complexes were screened in vitro against fungal species Alternaria alternata, Aspergillus niger and Fusarium odum, using the food poison technique.

  15. General Superfield Quantization Method. II. General Superfield Theory of Fields: Hamiltonian Formalism

    OpenAIRE

    Reshetnyak, A. A.

    2003-01-01

    In the framework of started in Ref.[1] construction procedure of the general superfield quantization method for gauge theories in Lagrangian formalism the rules for Hamiltonian formulation of general superfield theory of fields (GSTF) are introduced and are on the whole considered. Mathematical means developed in [1] for Lagrangian formulation of GSTF are extended to use in Hamiltonian one. Hamiltonization for Lagrangian formulation of GSTF via Legendre transform of superfunction $S_{L}\\bigl(...

  16. Partially massless higher-spin theory II: one-loop effective actions

    Science.gov (United States)

    Brust, Christopher; Hinterbichler, Kurt

    2017-01-01

    We continue our study of a generalization of the D-dimensional linearized Vasiliev higher-spin equations to include a tower of partially massless (PM) fields. We compute one-loop effective actions by evaluating zeta functions for both the "minimal" and "non-minimal" parity-even versions of the theory. Specifically, we compute the log-divergent part of the effective action in odd-dimensional Euclidean AdS spaces for D = 7 through 19 (dual to the a-type conformal anomaly of the dual boundary theory), and the finite part of the effective action in even-dimensional Euclidean AdS spaces for D = 4 through 8 (dual to the free energy on a sphere of the dual boundary theory). We pay special attention to the case D = 4, where module mixings occur in the dual field theory and subtlety arises in the one-loop computation. The results provide evidence that the theory is UV complete and one-loop exact, and we conjecture and provide evidence for a map between the inverse Newton's constant of the partially massless higher-spin theory and the number of colors in the dual CFT.

  17. Analysis in Banach spaces volume II probabilistic methods and operator theory

    CERN Document Server

    Hytönen, Tuomas; Veraar, Mark; Weis, Lutz

    2017-01-01

    This second volume of Analysis in Banach Spaces, Probabilistic Methods and Operator Theory, is the successor to Volume I, Martingales and Littlewood-Paley Theory. It presents a thorough study of the fundamental randomisation techniques and the operator-theoretic aspects of the theory. The first two chapters address the relevant classical background from the theory of Banach spaces, including notions like type, cotype, K-convexity and contraction principles. In turn, the next two chapters provide a detailed treatment of the theory of R-boundedness and Banach space valued square functions developed over the last 20 years. In the last chapter, this content is applied to develop the holomorphic functional calculus of sectorial and bi-sectorial operators in Banach spaces. Given its breadth of coverage, this book will be an invaluable reference to graduate students and researchers interested in functional analysis, harmonic analysis, spectral theory, stochastic analysis, and the operator-theoretic approac...

  18. Making Theory I. Producing Physics And Physicists In Postwar America. Ii. Post-inflation Reheating In An Expanding Universe

    CERN Document Server

    Kaiser, D I

    2000-01-01

    This dissertation examines the reinvention of theoretical physics in the United States through pedagogical means after World War II. Physics graduate student enrollments ballooned immediately after the war. The unprecedented enrollments forced questions of procedures and standards for graduate training as never before. At the same time, the crush of numbers spurred an increased bureaucratization and, at least some American physicists feared, a different system of values than what had prevailed during the quieter interwar period. Out of these new bureaucratic and pedagogical developments, theoretical physics became a recognized specialty within American physics, surrounded by new ideas about what theory was for and how students should be trained to do it. Two case studies focus on developments within theoretical physics after the war, using pedagogy as a lens through which to understand the links between practices and practitioners. Within nuclear and particle physics, as Part II discusses, young graduate stud...

  19. New investigations of the guanine trichloro cuprate(II) complex crystal

    Science.gov (United States)

    Fabijanić, Ivana; Matković-Čalogović, Dubravka; Pilepić, Viktor; Ivanišević, Irena; Mohaček-Grošev, Vlasta; Sanković, Krešimir

    2017-01-01

    Crystals of the guanine trichloro cuprate(II) complex, (HGua)2[Cu2Cl6]·2H2O (HGua = protonated guanine), were prepared and analysed by spectroscopic (IR, Raman) and computational methods. A new single-crystal X-ray diffraction analysis was conducted to obtain data with lower standard uncertainties than those in the previously published structure. Raman and IR spectroscopy and quantum-mechanical analysis gave us new insight into the vibrational states of the (HGua)2[Cu2Cl6]·2H2O crystal. The vibrational spectra of the crystal were assigned by performing a normal coordinate analysis for a free dimer with a centre of inversion as the only symmetry element. The stretching vibration observed at 279 cm-1 in the infrared spectrum corresponds to the N-Cu bond. The noncovalent interaction (NCI) plots and quantum theory of atoms in molecules (QTAIM) analysis of the electron density obtained from periodic DFT calculations elucidated the interactions that exist within the crystal structure. Closed-shell ionic attractions, as well as weak and medium strength hydrogen bonds, prevailed in the crystal packing.

  20. Semiclassical theory of anomalous transport in type-II topological Weyl semimetals

    Science.gov (United States)

    McCormick, Timothy M.; McKay, Robert C.; Trivedi, Nandini

    2017-12-01

    Weyl semimetals possess low-energy excitations which act as monopoles of Berry curvature in momentum space. These emergent monopoles are at the heart of the many novel transport properties that Weyl semimetals exhibit. The singular nature of the Berry curvature around the nodal points in Weyl semimetals allows for the possibility of large anomalous transport coefficients in zero applied magnetic field. Recently, a new class, termed type-II Weyl semimetals, has been demonstrated in a variety of materials, where the Weyl nodes are tilted. We present here a theoretical study of anomalous transport in this new class of Weyl semimetals. We find that the parameter governing the tilt of these type-II Weyl points is intimately related to the zero-field transverse transport properties. We also find that the temperature dependence of the chemical potential plays an important role in determining how the transport coefficients can effectively probe the Berry curvature of the type-II Weyl points. In particular, we find that the transverse thermoelectric transport coefficient Lxy E T is strongly enhanced with the tilt of the type-II Weyl nodes and with increasing temperature. We also discuss the experimental implications of our work for time-reversal breaking type-II Weyl semimetals.

  1. Sorption of Nickel(II) on a Calcareous Aridisol Soil, China: Batch, XPS, and EXAFS Spectroscopic Investigations

    National Research Council Canada - National Science Library

    Shirong Qiang; Bin Han; Xiaolan Zhao; Yunbo Yang; Dadong Shao; Ping Li; Jianjun Liang; Qiaohui Fan

    2017-01-01

    The sorption of Ni(II) on a calcareous aridisol (CA) soil, one of the major soil types in northwestern China, was investigated using batch and extended X-ray absorption fine structure (EXAFS) approaches...

  2. Fish impacts in the Atigun River from Prudhoe Bay crude oil: Investigations of Phase I and II

    Data.gov (United States)

    US Fish and Wildlife Service, Department of the Interior — This report summarizes Phase I and II, Environmental Protection Agency funded damage assessment investigation on fish observation in the Atigun River associated with...

  3. Efficacy of an Intervention Based on the Theory of Planned Behavior on Foot Care Performance in Type II Diabetic Patients

    Directory of Open Access Journals (Sweden)

    Beiranvand

    2015-11-01

    Full Text Available Background It is known that health education on foot care is a common strategy for preventing diabetic foot and reducing the rate of lower limb amputation. Objectives To evaluate the efficacy of an intervention based on the theory of planned behavior for improving foot care in patients with type II diabetes in 2013 in Ahvaz, Iran. Patients and Methods In this clinical trial, 69 patients (30 - 60 years old who were referred to Golestan Hospital Diabetes Clinic between June and May 2013 were selected randomly and divided into 2 groups (intervention and control. The control group received the clinic’s routine training. In contrast, a 4-week educational program based on the theory of planned behavior was held for the intervention group. Data were collected before and after the intervention using a questionnaire developed for this study that assessed components of the theory of planned behavior, and foot care. Data were analyzed with SPSS version 19 using paired and independent t-tests and chi-squared. Results The two groups showed no significant difference in terms of demographics or in the mean scores of other variables before the intervention (P > 0.05. After the intervention, a significant increase was observed in the mean scores of attitudes, and foot care performance in the intervention group, and the intervention group had higher scores than did the control group (P < 0.05. Conclusions An intervention based on the theory of planned behavior was effective in improving the foot care in diabetic patients.

  4. Investigation of dynamical systems using tools of the theory of invariants and projective geometry

    CERN Document Server

    Bordag, L A

    1997-01-01

    The investigation of nonlinear dynamical systems of the type some ordinary differential equations of the second order in the form $y''+a_1(x,y)y'^3+3a_2(x,y)y'^2+3a_3(x,y)y'+a_4(x,y)=0$ is done. The main backbone of this investigation was provided by the theory of invariants developed by S. Lie, R. Liouville and A. Tresse at the end of the 19th century and the projective geometry of E. Cartan. In our work two, in some sense supplementary, systems are considered: the Lorenz system $\\dot{x}=\\sigma (y-x), \\dot{y}=rx-y-zx,\\dot{z}=xy-bz $ and the Rö\\ss ler system differential equations, which correspond to the systems mentioned abouve, are evaluated. The connection of values of the invariants with characteristics of dynamical systems is established.

  5. Understanding the personality disorder and aggression relationship: an investigation using contemporary aggression theory.

    Science.gov (United States)

    Gilbert, Flora; Daffern, Michael; Talevski, Diana; Ogloff, James R P

    2015-02-01

    Research has consistently demonstrated a link between certain personality disorders (PDs) and increased rates of aggression and violence. At present, understanding of the mechanisms that underlie this relationship is limited. This study was designed to examine the contention (Gilbert & Daffern, 2011) that the application of a contemporary psychological aggression theory, the General Aggression Model (GAM; Anderson & Bushman, 2002), may assist in elucidating the PD-aggression relationship. Eighty-seven offenders undergoing presentence evaluation were assessed for Axis II PDs and psychopathy, aggression, and three constructs delineated by the GAM: scripts, normative beliefs, and anger. Regression analyses were undertaken to examine the relative contributions of these variables to aggression. The results upheld a relationship between several PDs and aggression, and suggested that for these PDs, the consideration of scripts, beliefs supportive of aggression, and anger facilitated an improved understanding of aggressiveness. Overall, the findings indicate that the GAM offers valuable insight into the psychological features that characterize individuals with PD who are prone to aggression.

  6. Transient Conformational Changes of Sensory Rhodopsin II Investigated by Vibrational Stark Effect Probes.

    Science.gov (United States)

    Mohrmann, Hendrik; Kube, Ines; Lórenz-Fonfría, Víctor A; Engelhard, Martin; Heberle, Joachim

    2016-05-19

    Sensory rhodopsin II (SRII) is the primary light sensor in the photophobic reaction of the halobacterium Natronomonas pharaonis. Photoactivation of SRII results in a movement of helices F and G of this seven-helical transmembrane protein. This conformational change is conveyed to the transducer protein (HtrII). Global changes in the protein backbone have been monitored by IR difference spectroscopy by recording frequency shifts in the amide bands. Here we investigate local structural changes by judiciously inserting thiocyanides at different locations of SRII. These vibrational Stark probes absorb in a frequency range devoid of any protein vibrations and respond to local changes in the dielectric, electrostatics, and hydrogen bonding. As a proof of principle, we demonstrate the use of Stark probes to test the conformational changes occurring in SRII 12 ms after photoexcitation and later. Thus, a methodology is provided to trace local conformational changes in membrane proteins by a minimal invasive probe at the high temporal resolution inherent to IR spectroscopy.

  7. Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

    Science.gov (United States)

    Hahne, G. E.

    1993-01-01

    The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

  8. Information theory in systems biology. Part II: protein-protein interaction and signaling networks.

    Science.gov (United States)

    Mousavian, Zaynab; Díaz, José; Masoudi-Nejad, Ali

    2016-03-01

    By the development of information theory in 1948 by Claude Shannon to address the problems in the field of data storage and data communication over (noisy) communication channel, it has been successfully applied in many other research areas such as bioinformatics and systems biology. In this manuscript, we attempt to review some of the existing literatures in systems biology, which are using the information theory measures in their calculations. As we have reviewed most of the existing information-theoretic methods in gene regulatory and metabolic networks in the first part of the review, so in the second part of our study, the application of information theory in other types of biological networks including protein-protein interaction and signaling networks will be surveyed. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids.

    Science.gov (United States)

    Mirigian, Stephen; Schweizer, Kenneth S

    2014-05-21

    Building on the elastically collective nonlinear Langevin equation theory developed for hard spheres in Paper I, we propose and implement a quasi-universal theory for the alpha relaxation of thermal liquids based on mapping them to an effective hard sphere fluid via the dimensionless compressibility. The result is a zero adjustable parameter theory that can quantitatively address in a unified manner the alpha relaxation time over 14 or more decades. The theory has no singularities above zero Kelvin, and relaxation in the equilibrium low temperature limit is predicted to be of a roughly Arrhenius form. The two-barrier (local cage and long range collective elastic) description results in a rich dynamic behavior including apparent Arrhenius, narrow crossover, and deeply supercooled regimes, and multiple characteristic or crossover times and temperatures of clear physical meaning. Application of the theory to nonpolar molecules, alcohols, rare gases, and liquids metals is carried out. Overall, the agreement with experiment is quite good for the temperature dependence of the alpha time, plateau shear modulus, and Boson-like peak frequency for van der Waals liquids, though less so for hydrogen-bonding molecules. The theory predicts multiple growing length scales upon cooling, which reflect distinct aspects of the coupled local hopping and cooperative elastic physics. Calculations of the growth with cooling of an activation volume, which is strongly correlated with a measure of dynamic cooperativity, agree quantitatively with experiment. Comparisons with elastic, entropy crisis, dynamic facilitation, and other approaches are performed, and a fundamental basis for empirically extracted crossover temperatures is established. The present work sets the stage for addressing distinctive glassy phenomena in polymer melts, and diverse liquids under strong confinement.

  10. Investigating the Learning-Theory Foundations of Game-Based Learning: A Meta-Analysis

    Science.gov (United States)

    Wu, W-H.; Hsiao, H-C.; Wu, P-L.; Lin, C-H.; Huang, S-H.

    2012-01-01

    Past studies on the issue of learning-theory foundations in game-based learning stressed the importance of establishing learning-theory foundation and provided an exploratory examination of established learning theories. However, we found research seldom addressed the development of the use or failure to use learning-theory foundations and…

  11. Final Phase II report : QuickSite(R) investigation, Everest, Kansas.

    Energy Technology Data Exchange (ETDEWEB)

    LaFreniere, L. M. (Environmental Research)

    2003-11-01

    this reason, the CCC/USDA is conducting an environmental site investigation to determine the source(s) and extent of the carbon tetrachloride contamination at Everest and to assess whether the contamination requires remedial action. The investigation at Everest is being performed by the Environmental Research Division of Argonne National Laboratory. Argonne is a nonprofit, multidisciplinary research center operated by the University of Chicago for the U.S. Department of Energy (DOE). The CCC/USDA has entered into an interagency agreement with DOE, under which Argonne provides technical assistance to the CCC/USDA with environmental site characterization and remediation at its former grain storage facilities. At these facilities, Argonne is applying its QuickSite{reg_sign} environmental site characterization methodology. This methodology has been applied successfully at a number of former CCC/USDA facilities in Kansas and Nebraska and has been adopted by the American Society for Testing and Materials (ASTM 1998) as standard practice for environmental site characterization. Phase I of the QuickSite{reg_sign} investigation examined the key geologic, hydrogeologic, and hydrogeochemical relationships that define potential contaminant migration pathways at Everest (Argonne 2001). Phase II of the QuickSite{reg_sign} investigation at Everest was undertaken with the primary goal of delineating and improving understanding of the distribution of carbon tetrachloride contamination in groundwater at this site and the potential source area(s) that might have contributed to this contamination. To address this goal, four specific technical objectives were developed to guide the Phase II field studies. Sampling of near-surface soils at the former Everest CCC/USDA facility that was originally planned for Phase I had to be postponed until October 2000 because of access restrictions. Viable vegetation was not available for sampling then. This period is termed the first session of Phase II

  12. Grounded theory method, Part II: Options for users of the method.

    Science.gov (United States)

    Annells, M

    1997-09-01

    Era-specific issues are presented for the consideration of the potential grounded theorist. Two of the issues are general to grounded theory method, while the other four assist in clarifying aspects relevant to the selection of a specific mode of the method. Five broad options regarding multiple possible modes of grounded theory method are suggested and detailed. The inquirer is not limited to the two major modes usually presented and discussed in the literature. Users of the method are challenged to continue contributing to the development of the method, while justifying and debating methodological modifications.

  13. Managing the professional nurse. Part II. Applying management theory to the challenges.

    Science.gov (United States)

    McClure, M L

    1984-03-01

    In Part I of this article, the author reviewed the ideas of some of the major administrative thinkers over the past 30 years. Having set the stage with an overview of current thinking in the general area of management theory, the author here examines some of the specific challenges involved in managing the professional nurse. Often, these problems are unique and the management theorists offer only limited help. In other instances, management theory is directly relevant. The author addresses the following four broad categories that are unique to the profession of nursing: nursing as a female profession, professionalism and the lack of it, stress and burnout, and expectancy congruence.

  14. Chip PCR. II. Investigation of different PCR amplification systems in microbabricated silicon-glass chips.

    Science.gov (United States)

    Cheng, J; Shoffner, M A; Hvichia, G E; Kricka, L J; Wilding, P

    1996-01-01

    We examined PCR in silicon dioxide-coated silicon-glass chips (12 microl in volume with a surface to volume ratio of approximately 17.5 mm(2)/microl) using two PCR reagent systems: (i) the conventional reagent system using Taq DNA polymerase; (ii) the hot-start reagent system based on a mixture of TaqStart antibody and Taq DNA polymerase. Quantitative results obtained from capillary electrophoresis for the expected amplification products showed that amplification in microchips was reproducible (between batch coefficient of variation 7.71%) and provided excellent yields. We also used the chip for PCR directly from isolated intact human lymphocytes. The amplification results were comparable with those obtained using extracted human genomic DNA. This investigation is fundamental to the integration of sample preparation, polynucleotide amplification and amplicate detection on a microchip. PMID:8628666

  15. Electrochemical, linear optical, and nonlinear optical properties and interpretation by density functional theory calculations of (4-N,N-dimethylaminostyryl)-pyridinium pendant group associated with polypyridinic ligands and respective multifunctional metal complexes (Ru(II) or Zn(II)).

    Science.gov (United States)

    Dumur, Frédéric; Mayer, Cédric R; Hoang-Thi, Khuyen; Ledoux-Rak, Isabelle; Miomandre, Fabien; Clavier, Gilles; Dumas, Eddy; Méallet-Renault, Rachel; Frigoli, Michel; Zyss, Joseph; Sécheresse, Francis

    2009-09-07

    The synthesis, linear optical and nonlinear optical properties, as well as the electrochemical behavior of a series of pro-ligands containing the 4-(4-N,N-dimethylaminostyryl)-1-methyl pyridinium (DASP(+)) group as a push-pull moiety covalently linked to terpyridine or bipyridine as chelating ligands are reported in this full paper. The corresponding multifunctional Ru(II) and Zn(II) complexes were prepared and investigated. The structural, electronic, and optical properties of the pro-ligands and the ruthenium complexes were investigated using density functional theory (DFT) and time-dependent (TD) DFT calculations. A fairly good agreement was observed between the experimental and the calculated electronic spectra of the pro-ligands and their corresponding ruthenium complexes. A quenching of luminescence was evidenced in all ruthenium complexes compared with the free pro-ligands but even the terpyridine-functionalized metal complexes exhibited detectable luminescence at room temperature. Second order nonlinear optical (NLO) measurements were performed by Harmonic Light Scattering and the contribution of the DASP(+) moieties (and their relative ordering) and the metal-polypyridyl core need to be considered to explain the nonlinear optical properties of the metal complexes.

  16. Investigation of the extraction complexes of palladium(II) with novel thiodiglycolamide and dithiodiglycolamide ligands by EXAFS and computational methods.

    Science.gov (United States)

    Ruhela, R; Tomar, B S; Singh, A K; Hubli, R C; Suri, A K

    2013-05-21

    The structure of the extraction complexes of palladium(II) with novel ligands, namely, N,N,N',N'-tetra-(2-ethylhexyl) thiodiglycolamide (T(2EH)TDGA) and N,N,N',N'-tetra-(2-ethylhexyl) dithiodiglycolamide (DTDGA), have been determined by extended X-ray absorption fine structure spectroscopy (EXAFS). The interpretation of the EXAFS data is well supported by theoretical calculations of the complex geometry based on density functional theory (DFT). T(2EH)TDGA, having one thioetheric 'S' atom, forms a square planar complex with the Pd(II) ion, exhibiting 2: 1stoichiometry with one sulphur atom and one carbonyl oxygen atom from each T(2EH)TDGA molecule interacting with Pd(II) at distances of 2.24 and 2.04 Å, respectively. On the other hand, DTDGA, having two 'S' atoms in addition to two carbonyl groups, forms a square planar complex with Pd(II), exhibiting 1: 1stoichiometry, wherein both the sulphur atoms and the carbonyl oxygen of DTDGA interact with Pd(II) at distances of 2.29 and 2.05 Å, respectively. The slight distortion from the perfect square planar geometry could be attributed to the steric hindrance imposed by the bulky alkyl group of the amidic moieties. DFT calculations for the Pd-ligand complexes show that the Pd(II)-DTDGA complex with 1: 1stoichiometry is energetically more stable than the Pd(II)-T(2EH)TDGA complex with 1: 2stoichiometry. Among the two possible Pd(II)-T(2EH)TDGA complex geometries, the cis configuration appears more favorable. The methodology of fitting the EXAFS data has been validated by fitting the EXAFS data of a Pd(II)-aquo complex which showed square planar geometry with two axial water molecules constituting the secondary hydration sphere.

  17. Generalization of the Activated Complex Theory of Reaction Rates. II. Classical Mechanical Treatment

    Science.gov (United States)

    Marcus, R. A.

    1964-01-01

    In its usual classical form activated complex theory assumes a particular expression for the kinetic energy of the reacting system -- one associated with a rectilinear motion along the reaction coordinate. The derivation of the rate expression given in the present paper is based on the general kinetic energy expression.

  18. Cybernetically sound organizational structures II: Relating de Sitter's design theory to Beer's viable system model

    NARCIS (Netherlands)

    Achterbergh, J.M.I.M.; Vriens, D.J.

    2011-01-01

    - Purpose – The purpose of this paper is to show how the viable system model (VSM) and de Sitter's design theory can complement each other in the context of the diagnosis and design of viable organizations. - Design/methodology/approach – Key concepts from Beer's model and de Sitter's design

  19. New N=1 dualities from orientifold transitions - Part II: String Theory

    CERN Document Server

    García-Etxebarria, Iñaki; Wrase, Timm

    2013-01-01

    We present a string theoretical description, given in terms of branes and orientifolds wrapping vanishing cycles, of the dual pairs of gauge theories analyzed in 1210.7799. Based on the resulting construction we argue that the duality that we observe in field theory is inherited from S-duality of type IIB string theory. We analyze in detail the complex cone over the zeroth del Pezzo surface and discuss an infinite family of orbifolds of flat space. For the del Pezzo case we describe the system in terms of large volume objects, and show that in this language the duality can be understood from the strongly coupled behavior of the O7^+ plane, which we analyze using simple F-theory considerations. For all cases we also give a different argument based on the existence of appropriate torsional components of the 3-form flux lattice. Along the way we clarify some aspects of the description of orientifolds in the derived category of coherent sheaves, and in particular we discuss the important role played by exotic ori...

  20. Synthesis, structural, photoluminescence, vibrational and DFT investigation of the bis (4-aminopyridinium) tetrachloridocuprate(II) monohydrate

    Energy Technology Data Exchange (ETDEWEB)

    Kessentini, A., E-mail: kessentiniabir@gmail.com [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Belhouchet, M. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Suñol, J.J. [Departamento De Fisica, Universita de Girona, Compus Montilivi, Girona 17071 (Spain); Abid, Y. [Laboratoire de Physique appliquée, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Mhiri, T. [Laboratoire Physico-Chimie de l’Etat Solide, Département de Chimie, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia)

    2014-05-01

    The crystals of the family of alkylammonuim tetrachloridocuprate (II), (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O, have been grown, structurally characterized and their vibrational as well as optical properties been studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the title compound belongs to the monoclinic system with space group C2/c. Its unit cell dimensions are: a=8.454 (2) Å, b=14.279 (2) Å, c=14.363 (3) Å, β=95.813 (4)°, with Z=4 and its crystal structure was determined and refined down to R{sub 1}=0.029 and wR{sub 2}=0.080. The crystal lattice is composed of discrete [CuCl{sub 4}]{sup 2−} tetrahedra surrounded by 4-aminopyridinium cations and water molecules which are interconnected by means of hydrogen bonding contacts [N–H…Cl, O–H…Cl and N–H…O]. Furthermore, the room temperature IR and Raman spectra of the title compound were recorded and analyzed. The optimized molecular structure and the vibrational spectra were calculated by the density functional theory (DFT) method using the B3LYP function. The organic–inorganic hybrid crystal thin film can be easily prepared by spin-coating method from the ethanol solution of the (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O perovskite and it showed characteristic absorptions of CuCl-based layered perovskite centered at 288 and 400 nm, as well as the photoluminescence peak at around 443 nm. The unaided-eye-detectable blue luminescence emission comes from the excitonic transition in the CuCl{sub 4} anions. - Highlights: • A new hybrid compound (C{sub 5}H{sub 7}N{sub 2}){sub 2}CuCl{sub 4}H{sub 2}O was synthesized. • Vibrational properties were studied by IR and Raman spectroscopy and examined theoretically using the DFT/B3LYP/LanL2DZ level of theory. • The UV–vis spectrum shows two absorption peaks at 288 and at 400 nm. • This compound show a strong blue emission at 443 nm.

  1. Analysis of symmetric cross-ply laminated elastic plates using a higher-order theory. II - Buckling and free vibration

    Science.gov (United States)

    Khdeir, A. A.; Librescu, L.

    1988-01-01

    A previously developed higher-order plate theory and a technique based on the state space concept are used to investigate free vibration and buckling problems of rectangular cross-ply laminated plates. Unified results are presented for the case of arbitrary boundary conditions on two opposite edges. Good agreement is obtained with previous data for simply supported edge conditions. It is pointed out that classical laminated plate theory tends to overpredict both eigenfrequencies and buckling loads, leading to an increase of the degree of orthotropicity of individual layers and of the thickness ratio of the plate.

  2. Quantum chemical methods for the investigation of photoinitiated processes in biological systems: theory and applications.

    Science.gov (United States)

    Dreuw, Andreas

    2006-11-13

    With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

  3. Investigating Agile User-Centered Design in Practice: A Grounded Theory Perspective

    Science.gov (United States)

    Hussain, Zahid; Slany, Wolfgang; Holzinger, Andreas

    This paper investigates how the integration of agile methods and User-Centered Design (UCD) is carried out in practice. For this study, we have applied grounded theory as a suitable qualitative approach to determine what is happening in actual practice. The data was collected by semi-structured interviews with professionals who have already worked with an integrated agile UCD methodology. Further data was collected by observing these professionals in their working context, and by studying their documents, where possible. The emerging themes that the study found show that there is an increasing realization of the importance of usability in software development among agile team members. The requirements are emerging; and both low and high fidelity prototypes based usability tests are highly used in agile teams. There is an appreciation of each other's work from both UCD professionals and developers and both sides can learn from each other.

  4. Investigating the reversed causality of engagement and burnout in job demands-resources theory

    Directory of Open Access Journals (Sweden)

    Leon T. de Beer

    2013-01-01

    Full Text Available Orientation: Reversed causality is an area that has not commanded major attention within the South African context, specifically pertaining to engagement, burnout and job demands resources. Therefore, this necessitated an investigation to elucidate the potential effects.Research purpose: To investigate the reversed causal hypotheses of burnout and engagement in job demands-resources theory over time.Motivation for the study: Organisations and researchers should be made aware of the effects that burnout and engagement could have over time on resources and demands.Research design, approach and method: A longitudinal design was employed. The availability sample (n = 593 included participants from different demographic backgrounds. A survey was used to measure all constructs at both points in time. Structural equation modelling techniques were implemented with a categorical estimator to investigate the proposed hypotheses.Main findings: Burnout was found to have a significant negative longitudinal relationship with colleague support and supervisor support, whilst the negative relationship with supervisor support over time was more prominent. Engagement showed only one significant but small, negative relationship with supervisor support over time. All other relationships were statistically non-significant.Practical/managerial implications: This study makes organisations aware of the relationship between burnout and relationships at work over time. Proactive measures to promote relationships at work, specifically supervisor support, should be considered in addition to combatting burnout itself and promoting engagement.Contribution/value-add: This study provides insights and information on reversed causality, namely, the effects that engagement and burnout can have over time.

  5. Scattering of an electromagnetic plane wave by a Luneburg lens. II. Wave theory.

    Science.gov (United States)

    Lock, James A

    2008-12-01

    The partial wave scattering and interior amplitudes for the interaction of an electromagnetic plane wave with a modified Luneburg lens are derived in terms of the exterior and interior radial functions of the scalar radiation potentials evaluated at the lens surface. A Debye series decomposition of these amplitudes is also performed and discussed. The effective potential inside the lens for the transverse electric polarization is qualitatively examined, and the approximate lens size parameters of morphology-dependent resonances are determined. Finally, the physical optics model is used to calculate wave scattering in the vicinity of the ray theory orbiting condition in order to demonstrate the smoothing of ray theory discontinuities by the diffraction of scattered waves.

  6. Treatment of non-nuclear attractors within the theory of atoms in molecules II: Energy decompositions

    Science.gov (United States)

    Alcoba, Diego R.; Lain, Luis; Torre, Alicia; Bochicchio, Roberto C.

    2006-08-01

    This work describes the partitioning of the electronic energy in systems in which the atoms in molecules theory predicts the existence of non-nuclear attractors. The procedure is based on our previous proposals within studies of topological population analysis [D.R. Alcoba, L. Lain, A. Torre, R.C. Bochicchio, Chem. Phys. Lett. 407 (2005) 379]. Numerical determinations in the acetylene and dilithium molecules are reported and compared with those arising from other approaches.

  7. Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory.

    Science.gov (United States)

    Spickermann, Christian; Perlt, Eva; von Domaros, Michael; Roatsch, Martin; Friedrich, Joachim; Kirchner, Barbara

    2011-04-12

    Treating the bulk phase with high-level ab initio methods, such as coupled cluster, is a nontrivial task because of the computational costs of these electronic structure methods. In this part of our hydrogen fluoride study we make use of the quantum cluster equilibrium method, which employs electronic structure input of small clusters and combines it with simple statistical mechanics in order to describe condensed phase phenomena. If no parameter adjustment is applied, then the lower quantum chemical methods, such as density functional theory in conjunction with the generalized gradient approximation, provide wrong results in accordance with the description of the strength of the interaction in the clusters. While density functional theory describes the liquid phase too dense due to overbinding of the clusters, the coupled cluster method and the perturbation theory at the complete basis set limit agree well with experimental observations. If we allow the two parameters in the quantum cluster equilibrium method to vary, then these are able to compensate the overbinding, thereby leading to very good agreement with experiment. Correlated methods in combination with small basis sets giving rise to too weakly bound clusters cannot reach this accuracy even if the parameters are flexible. Only at the complete basis set limit, the performance of the correlated methods is again excellent.

  8. A MULTI-WAVELENGTH INVESTIGATION OF RCW175: AN H II REGION HARBORING SPINNING DUST EMISSION

    Energy Technology Data Exchange (ETDEWEB)

    Tibbs, C. T.; Compiegne, M.; Carey, S. [Spitzer Science Center, California Institute of Technology, Pasadena, CA 91125 (United States); Paladini, R. [NASA Herschel Science Center, California Institute of Technology, Pasadena, CA 91125 (United States); Dickinson, C.; Davies, R. D.; Davis, R. J. [Jodrell Bank Centre for Astrophysics, School of Physics and Astronomy, The University of Manchester M13 9PL (United Kingdom); Alves, M. I. R. [Institut d' Astrophysique Spatiale, Universite Paris Sud XI, Batiment 121, 91405 Orsay (France); Flagey, N. [Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91125 (United States); Shenoy, S. [Space Science Division, NASA Ames Research Center, M/S 245-6, Moffett Field, CA 94035 (United States); Noriega-Crespo, A. [Infrared Processing and Analysis Center, California Institute of Technology, Pasadena, CA 91125 (United States); Casassus, S. [Departamento de Astronomia, Universidad de Chile, Casilla 36-D, Santiago (Chile); Molinari, S.; Elia, D.; Pestalozzi, M.; Schisano, E., E-mail: ctibbs@ipac.caltech.edu [INAF-Istituto Fisica Spazio Interplanetario, Via Fosso del Cavaliere 100, I-00133 Roma (Italy)

    2012-08-01

    Using infrared, radio continuum, and spectral observations, we performed a detailed investigation of the H II region RCW175. We determined that RCW175, which actually consists of two separate H II regions, G29.1-0.7 and G29.0-0.6, is located at a distance of 3.2 {+-} 0.2 kpc. Based on the observations we infer that the more compact G29.0-0.6 is less evolved than G29.1-0.7 and was possibly produced as a result of the expansion of G29.1-0.7 into the surrounding interstellar medium. We compute a star formation rate for RCW175 of (12.6 {+-} 1.9) Multiplication-Sign 10{sup -5} M{sub Sun} yr{sup -1}, and identified six possible young stellar object candidates within its vicinity. Additionally, we estimate that RCW175 contains a total dust mass of 215 {+-} 53 M{sub Sun }. RCW175 has previously been identified as a source of anomalous microwave emission (AME), an excess of emission at centimeter wavelengths often attributed to electric dipole radiation from the smallest dust grains. We find that the AME previously detected in RCW175 is not correlated with the smallest dust grains (polycyclic aromatic hydrocarbons or small carbonaceous dust grains), but rather with the exciting radiation field within the region. This is a similar result to that found in the Perseus molecular cloud, another region which harbors AME, suggesting that the radiation field may play a pivotal role in the production of this new Galactic emission mechanism. Finally, we suggest that these observations may hint at the importance of understanding the role played by the major gas ions in spinning dust models.

  9. Moments of the transmission eigenvalues, proper delay times and random matrix theory II

    Science.gov (United States)

    Mezzadri, F.; Simm, N. J.

    2012-05-01

    We systematically study the first three terms in the asymptotic expansions of the moments of the transmission eigenvalues and proper delay times as the number of quantum channels n in the leads goes to infinity. The computations are based on the assumption that the Landauer-Büttiker scattering matrix for chaotic ballistic cavities can be modelled by the circular ensembles of random matrix theory. The starting points are the finite-n formulae that we recently discovered [F. Mezzadri and N. J. Simm, "Moments of the transmission eigenvalues, proper delay times and random matrix theory," J. Math. Phys. 52, 103511 (2011)], 10.1063/1.3644378. Our analysis includes all the symmetry classes β ∈ {1, 2, 4}; in addition, it applies to the transmission eigenvalues of Andreev billiards, whose symmetry classes were classified by Zirnbauer ["Riemannian symmetric superspaces and their origin in random-matrix theory," J. Math. Phys. 37(10), 4986 (1996)], 10.1063/1.531675 and Altland and Zirnbauer ["Random matrix theory of a chaotic Andreev quantum dot," Phys. Rev. Lett. 76(18), 3420 (1996), 10.1103/PhysRevLett.76.3420; Altland and Zirnbauer "Nonstandard symmetry classes in mesoscopic normal-superconducting hybrid structures," Phys. Rev. B 55(2), 1142 (1997)], 10.1103/PhysRevB.55.1142. Where applicable, our results are in complete agreement with the semiclassical theory of mesoscopic systems developed by Berkolaiko et al. ["Full counting statistics of chaotic cavities from classical action correlations," J. Phys. A: Math. Theor. 41(36), 365102 (2008)], 10.1088/1751-8113/41/36/365102 and Berkolaiko and Kuipers ["Moments of the Wigner delay times," J. Phys. A: Math. Theor. 43(3), 035101 (2010), 10.1088/1751-8113/43/3/035101; Berkolaiko and Kuipers "Transport moments beyond the leading order," New J. Phys. 13(6), 063020 (2011)], 10.1088/1367-2630/13/6/063020. Our approach also applies to the Selberg-like integrals. We calculate the first two terms in their asymptotic expansion

  10. Investigating Friendship Quality: An Exploration of Self-Control and Social Control Theories' Friendship Hypotheses

    Science.gov (United States)

    Boman, John H., IV; Krohn, Marvin D.; Gibson, Chris L.; Stogner, John M.

    2012-01-01

    While associations with deviant peers are well understood to impact individual development, less is understood about the relationship between friendship quality and delinquency. Two criminological theories--social control theory and self-control theory--are able to offer an explanation for the latter relationship. Social control and self-control…

  11. Partíal amendments to the Restauro theory (II Value & values.

    Directory of Open Access Journals (Sweden)

    Alfonso Jiménez

    1998-04-01

    Full Text Available The architect Alfonso Jiménez presents the second part of the article published in the 4th edition of LOGGIA . Here he expands his opinions on the Restauro theory with reflections about industrial reproduction of artworks, the methodology used in interventions on masonry constructions and exclusions from the concepts of functionality and the artistic dimension of the intervention. Finally he analyses in depth the reach and influence of the concept of value in all its facets throughout the history of restoration

  12. Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.

    Science.gov (United States)

    Pavelka, Matej; Shukla, Manoj K; Leszczynski, Jerzy; Burda, Jaroslav V

    2008-01-17

    Optimization of the hydrated Cu(II)(N7-guanine) structures revealed a number of minima on the potential energy surface. For selected structures, energy decompositions together with the determination of electronic properties (partial charges and electron spin densities) were performed. In the complexes of guanine with the bare copper cation and that with the monoaqua ligated cation, an electron transfer from guanine to Cu(II) was observed, resulting in a Cu(I)-guanine(+) type of complex. Conformers with two aqua ligands are borderline systems characterized by a Cu partial charge of +0.7e and a similar value of the spin density (0.6e) localized on guanine. When tetracoordination of copper was achieved, only then the prevailing electron spin density is unambiguously localized on copper. The energetic preference of diaqua-Cu-(N7,O6-guanine) over triaqua-Cu-(N7-guanine) was found for the four-coordinate structures. However, the energy difference between these two conformations decreases with the number of water molecules present in the systems, and in complexes with five water molecules this preference is preserved only at DeltaG level where thermal and entropy terms are included.

  13. An Investigation of Invariance Properties of One, Two and Three Parameter Logistic Item Response Theory Models

    Directory of Open Access Journals (Sweden)

    O.A. Awopeju

    2017-12-01

    Full Text Available The study investigated the invariance properties of one, two and three parame-ter logistic item response theory models. It examined the best fit among one parameter logistic (1PL, two-parameter logistic (2PL and three-parameter logistic (3PL IRT models for SSCE, 2008 in Mathematics. It also investigated the degree of invariance of the IRT models based item difficulty parameter estimates in SSCE in Mathematics across different samples of examinees and examined the degree of invariance of the IRT models based item discrimination estimates in SSCE in Mathematics across different samples of examinees. In order to achieve the set objectives, 6000 students (3000 males and 3000 females were drawn from the population of 35262 who wrote the 2008 paper 1 Senior Secondary Certificate Examination (SSCE in Mathematics organized by National Examination Council (NECO. The item difficulty and item discrimination parameter estimates from CTT and IRT were tested for invariance using BLOG MG 3 and correlation analysis was achieved using SPSS version 20. The research findings were that two parameter model IRT item difficulty and discrimination parameter estimates exhibited invariance property consistently across different samples and that 2-parameter model was suitable for all samples of examinees unlike one-parameter model and 3-parameter model.

  14. Stochastic Transport Theory for Investigating the Three-Dimensional Canopy Structure from Space Measurements

    Science.gov (United States)

    Huang, Dong; Knyazikhin, Yuri; Wang, Weile; Deering, Donald W,; Stenberg, Pauline; Shabanov, Nikolay; Tan, Bin; Myneni, Ranga B.

    2008-01-01

    Radiation reflected from vegetation canopies exhibits high spatial variation. Satellite-borne sensors measure the mean intensities emanating from heterogeneous vegetated pixels. The theory of radiative transfer in stochastic media provides the most logical linkage between satellite observations and the three-dimensional canopy structure through a closed system of simple equations which contains the mean intensity and higher statistical moments directly as its unknowns. Although this theory has been a highly active research field in recent years, its potential for satellite remote sensing of vegetated surfaces has not been fully realized because of the lack of models of a canopy pair-correlation function that the stochastic radiative transfer equations require. The pair correlation function is defined as the probability of finding simultaneously phytoelements at two points. This paper presents analytical and Monte Carlo generated pair correlation functions. Theoretical and numerical analyses show that the spatial correlation between phytoelements is primarily responsible for the effects of the three-dimensional canopy structure on canopy reflective and absorptive properties. The pair correlation function, therefore, is the most natural and physically meaningful measure of the canopy structure over a wide range of scales. The stochastic radiative transfer equations naturally admit this measure and thus provide a powerful means to investigate the three-dimensional canopy structure from space. Canopy reflectances predicted by the stochastic equations are assessed by comparisons with the PARABOLA measurements from coniferous and broadleaf forest stands in the BOREAS Southern Study Areas. The pair correlation functions are derived from data on tree structural parameters collected during field campaigns conducted at these sites. The simulated canopy reflectances compare well with the PARABOLA data.

  15. Mirage models confront the LHC. II. Flux-stabilized type IIB string theory

    Science.gov (United States)

    Kaufman, Bryan L.; Nelson, Brent D.

    2014-04-01

    We continue the study of a class of string-motivated effective supergravity theories in light of current data from the CERN Large Hadron Collider (LHC). In this installment we consider type IIB string theory compactified on a Calabi-Yau orientifold in the presence of fluxes, in the manner originally formulated by Kachru et al. We allow for a variety of potential uplift mechanisms and embeddings of the Standard Model field content into D3-and D7-brane configurations. We find that an uplift sector independent of the Kähler moduli, as is the case with anti-D3-branes, is inconsistent with data unless the matter and Higgs sectors are localized on D7 branes exclusively, or are confined to twisted sectors between D3-and D7-branes. We identify regions of parameter space for all possible D-brane configurations that remain consistent with Planck observations on the dark matter relic density and measurements of the CP-even Higgs mass at the LHC. Constraints arising from LHC searches at √s =8 TeV and the LUX dark matter detection experiment are discussed. The discovery prospects for the remaining parameter space at dark matter direct-detection experiments are described, and signatures for detection of superpartners at the LHC with √s =14 TeV are analyzed.

  16. The theory of asynchronous relative motion II: universal and regular solutions

    Science.gov (United States)

    Roa, Javier; Peláez, Jesús

    2017-03-01

    Two fully regular and universal solutions to the problem of spacecraft relative motion are derived from the Sperling-Burdet (SB) and the Kustaanheimo-Stiefel (KS) regularizations. There are no singularities in the resulting solutions, and their form is not affected by the type of reference orbit (circular, elliptic, parabolic, or hyperbolic). In addition, the solutions to the problem are given in compact tensorial expressions and directly referred to the initial state vector of the leader spacecraft. The SB and KS formulations introduce a fictitious time by means of the Sundman transformation. Because of using an alternative independent variable, the solutions are built based on the theory of asynchronous relative motion. This technique simplifies the required derivations. Closed-form expressions of the partial derivatives of orbital motion with respect to the initial state are provided explicitly. Numerical experiments show that the performance of a given representation of the dynamics depends strongly on the time transformation, whereas it is virtually independent from the choice of variables to parameterize orbital motion. In the circular and elliptic cases, the linear solutions coincide exactly with the results obtained with the Clohessy-Wiltshire and Yamanaka-Ankersen state-transition matrices. Examples of relative orbits about parabolic and hyperbolic reference orbits are also presented. Finally, the theory of asynchronous relative motion provides a simple mechanism to introduce nonlinearities in the solution, improving its accuracy.

  17. Categorial compositionality II: universal constructions and a general theory of (quasi-)systematicity in human cognition.

    Science.gov (United States)

    Phillips, Steven; Wilson, William H

    2011-08-01

    A complete theory of cognitive architecture (i.e., the basic processes and modes of composition that together constitute cognitive behaviour) must explain the systematicity property--why our cognitive capacities are organized into particular groups of capacities, rather than some other, arbitrary collection. The classical account supposes: (1) syntactically compositional representations; and (2) processes that are sensitive to--compatible with--their structure. Classical compositionality, however, does not explain why these two components must be compatible; they are only compatible by the ad hoc assumption (convention) of employing the same mode of (concatenative) compositionality (e.g., prefix/postfix, where a relation symbol is always prepended/appended to the symbols for the related entities). Architectures employing mixed modes do not support systematicity. Recently, we proposed an alternative explanation without ad hoc assumptions, using category theory. Here, we extend our explanation to domains that are quasi-systematic (e.g., aspects of most languages), where the domain includes some but not all possible combinations of constituents. The central category-theoretic construct is an adjunction involving pullbacks, where the primary focus is on the relationship between processes modelled as functors, rather than the representations. A functor is a structure-preserving map (or construction, for our purposes). An adjunction guarantees that the only pairings of functors are the systematic ones. Thus, (quasi-)systematicity is a necessary consequence of a categorial cognitive architecture whose basic processes are functors that participate in adjunctions.

  18. Diffusion theory calculations for the pin-wise power distribution in VENUS-I and VENUS-II

    Energy Technology Data Exchange (ETDEWEB)

    Williams, M.L.; Marshall, G.M.; Chowdhury, P.; Kam, F.B.K.

    1987-05-31

    ''Standard'' pressurized water reactor (PWR) calculation procedures based on two-group diffusion theory are used to compute the relative pin-power distribution in the VENUS-I and VENUS-II benchmark configurations. These two critical lattices simulate PWR cores which have fresh (UO/sub 2/) and burned (MO/sub 2/) pins on the core periphery, respectively. The purpose of the study is to establish the accuracy of these methods which are used to obtain the core source distribution for RPV fluence calculations, by comparing with the experimentally determined relative power variation. Special consideration is given to the core periphery region, which contributes most heavily to the RPV fluence.

  19. Investigational glucagon receptor antagonists in Phase I and II clinical trials for diabetes.

    Science.gov (United States)

    Scheen, André J; Paquot, Nicolas; Lefèbvre, Pierre J

    2017-12-01

    Despite type 2 diabetes (T2D) being recognized as a bihormonal pancreatic disease, current therapies are mainly focusing on insulin, while targeting glucagon has been long dismissed. However, glucagon receptor (GCGr) antagonists are currently investigated in clinical trials. Area covered: Following a brief description of the rationale for antagonizing GCGr in T2D, lessons from GCGr knock-out mice and pharmacological means to antagonize GCGr, a detailed description of the main results obtained with GCGr antagonists in Phase I-II clinical trials is provided. The development of several small molecules has been discontinued, while new ones are currently considered as well as innovative approaches such as monoclonal antibodies or antisense oligonucleotides inhibiting GCGr gene expression. Their potential benefits but also limitations are discussed. Expert opinion: The proof-of-concept that antagonizing GCGr improves glucose control in T2D has been confirmed in humans. Nevertheless, some adverse events led to stopping the development of some of these GCGr antagonists. New approaches seem to have a better benefit/risk balance, although none has progressed to Phase III clinical trials so far. Pharmacotherapy of T2D is becoming a highly competitive field so that GCGr antagonists should provide clear advantages over numerous existing glucose-lowering medications before eventually reaching clinical practice.

  20. Phase II drugs under clinical investigation for the treatment of chronic constipation.

    Science.gov (United States)

    Mozaffari, Shilan; Didari, Tina; Nikfar, Shekoufeh; Abdollahi, Mohammad

    2014-11-01

    Chronic constipation (CC) is a common gastrointestinal (GI) motility disorder that significantly impairs the quality of life in affected subjects. As almost half of the patients suffering from CC are not satisfied with currently available medicines, there is a need to develop new molecules with better effectiveness and tolerability. The authors include all experimental and clinical trials (up to Phase II) about new investigational drugs for the treatment of CC. The article identifies nine new agents: mitemcinal, TD-8954, YKP10811, itopride, RM-131, KWA-0711, elobixibat, velusetrag, and naronapride. All nine agents have shown prokinetic effects in different stages of the development. The mechanisms of new developing drugs include: the activation of 5-hydroxytryptamine type-4 (5-HT4), ghrelin and motilin receptors, antagonizing dopamine type-2 (D2) receptors, inhibition of ileal bile acid reabsorption and acetylcholine esterase, as well as water absorption from the GI tract. At this current point in time, new generations of 5-HT4 receptor agonists (velusetrag, noranopride and YKP10811) are hoped to progress, further in the future, due to better efficiency and safety. However, it is not possible to make a concise conclusion at this current time due to a lack of evidence. Further clinical trials with a longer duration and a larger sample size are warranted.

  1. An investigation into the origin of the biased agonism associated with the urotensin II receptor activation.

    Science.gov (United States)

    Brancaccio, Diego; Merlino, Francesco; Limatola, Antonio; Yousif, Ali Munaim; Gomez-Monterrey, Isabel; Campiglia, Pietro; Novellino, Ettore; Grieco, Paolo; Carotenuto, Alfonso

    2015-05-01

    The urotensin II receptor (UTR) has long been studied mainly for its involvement in the cardiovascular homeostasis both in health and disease state. Two endogenous ligands activate UTR, i.e. urotensin II (U-II) and urotensin II-related peptide (URP). Extensive expression of the two ligands uncovers the diversified pathophysiological effects mediated by the urotensinergic system such as cardiovascular disorders, smooth muscle cell proliferation, renal disease, diabetes, and tumour growth. As newly reported, U-II and URP have distinct effects on transcriptional activity, cell proliferation, and myocardial contractile activities supporting the idea that U-II and URP interact with UTR in a distinct manner (biased agonism). To shed light on the origin of the divergent activities of the two endogenous ligands, we performed a conformational study on URP by solution NMR in sodium dodecyl sulfate micelle solution and compared the obtained NMR structure of URP with that of hU-II previously determined. Finally, we undertook docking studies between URP, hU-II, and an UT receptor model. Copyright © 2015 European Peptide Society and John Wiley & Sons, Ltd.

  2. Radiation reaction for spinning bodies in effective field theory. II. Spin-spin effects

    Science.gov (United States)

    Maia, Natália T.; Galley, Chad R.; Leibovich, Adam K.; Porto, Rafael A.

    2017-10-01

    We compute the leading post-Newtonian (PN) contributions at quadratic order in the spins to the radiation-reaction acceleration and spin evolution for binary systems, entering at four-and-a-half PN order. Our calculation includes the backreaction from finite-size spin effects, which is presented for the first time. The computation is carried out, from first principles, using the effective field theory framework for spinning extended objects. At this order, nonconservative effects in the spin-spin sector are independent of the spin supplementary conditions. A nontrivial consistency check is performed by showing that the energy loss induced by the resulting radiation-reaction force is equivalent to the total emitted power in the far zone. We find that, in contrast to the spin-orbit contributions (reported in a companion paper), the radiation reaction affects the evolution of the spin vectors once spin-spin effects are incorporated.

  3. On Flux Quantization in F-Theory II: Unitary and Symplectic Gauge Groups

    CERN Document Server

    Collinucci, Andres

    2012-01-01

    We study the quantization of the M-theory G-flux on elliptically fibered Calabi-Yau fourfolds with singularities giving rise to unitary and symplectic gauge groups. We seek and find its relation to the Freed-Witten quantization of worldvolume fluxes on 7-branes in type IIB orientifold compactifications on Calabi-Yau threefolds. By explicitly constructing the appropriate four-cycles on which to calculate the periods of the second Chern class of the fourfolds, we find that there is a half-integral shift in the quantization of G-flux whenever the corresponding dual 7-brane is wrapped on a non-spin submanifold. This correspondence of quantizations holds for all unitary and symplectic gauge groups, except for SU(3), which behaves mysteriously. We also perform our analysis in the case where, in addition to the aforementioned gauge groups, there is also a 'flavor' U(1)-gauge group.

  4. Time-Sliced Perturbation Theory II: Baryon Acoustic Oscillations and Infrared Resummation

    CERN Document Server

    Blas, Diego; Ivanov, Mikhail M.; Sibiryakov, Sergey

    2016-01-01

    We use time-sliced perturbation theory (TSPT) to give an accurate description of the infrared non-linear effects affecting the baryonic acoustic oscillations (BAO) present in the distribution of matter at very large scales. In TSPT this can be done via a systematic resummation that has a simple diagrammatic representation and does not involve uncontrollable approximations. We discuss the power counting rules and derive explicit expressions for the resummed matter power spectrum up to next-to leading order and the bispectrum at the leading order. The two-point correlation function agrees well with N-body data at BAO scales. The systematic approach also allows to reliably assess the shift of the baryon acoustic peak due to non-linear effects.

  5. Stationary waves on nonlinear quantum graphs. II. Application of canonical perturbation theory in basic graph structures.

    Science.gov (United States)

    Gnutzmann, Sven; Waltner, Daniel

    2016-12-01

    We consider exact and asymptotic solutions of the stationary cubic nonlinear Schrödinger equation on metric graphs. We focus on some basic example graphs. The asymptotic solutions are obtained using the canonical perturbation formalism developed in our earlier paper [S. Gnutzmann and D. Waltner, Phys. Rev. E 93, 032204 (2016)2470-004510.1103/PhysRevE.93.032204]. For closed example graphs (interval, ring, star graph, tadpole graph), we calculate spectral curves and show how the description of spectra reduces to known characteristic functions of linear quantum graphs in the low-intensity limit. Analogously for open examples, we show how nonlinear scattering of stationary waves arises and how it reduces to known linear scattering amplitudes at low intensities. In the short-wavelength asymptotics we discuss how genuine nonlinear effects may be described using the leading order of canonical perturbation theory: bifurcation of spectral curves (and the corresponding solutions) in closed graphs and multistability in open graphs.

  6. On the effective theory of type II string compactifications on nilmanifolds and coset spaces

    Energy Technology Data Exchange (ETDEWEB)

    Caviezel, Claudio

    2009-07-30

    In this thesis we analyzed a large number of type IIA strict SU(3)-structure compactifications with fluxes and O6/D6-sources, as well as type IIB static SU(2)-structure compactifications with fluxes and O5/O7-sources. Restricting to structures and fluxes that are constant in the basis of left-invariant one-forms, these models are tractable enough to allow for an explicit derivation of the four-dimensional low-energy effective theory. The six-dimensional compact manifolds we studied in this thesis are nilmanifolds based on nilpotent Lie-algebras, and, on the other hand, coset spaces based on semisimple and U(1)-groups, which admit a left-invariant strict SU(3)- or static SU(2)-structure. In particular, from the set of 34 distinct nilmanifolds we identified two nilmanifolds, the torus and the Iwasawa manifold, that allow for an AdS{sub 4}, N = 1 type IIA strict SU(3)-structure solution and one nilmanifold allowing for an AdS{sub 4}, N = 1 type IIB static SU(2)-structure solution. From the set of all the possible six-dimensional coset spaces, we identified seven coset spaces suitable for strict SU(3)-structure compactifications, four of which also allow for a static SU(2)-structure compactification. For all these models, we calculated the four-dimensional low-energy effective theory using N = 1 supergravity techniques. In order to write down the most general four-dimensional effective action, we also studied how to classify the different disconnected ''bubbles'' in moduli space. (orig.)

  7. Towards a Thomistic Theory of Intentional (“Fictive” Individuals (II

    Directory of Open Access Journals (Sweden)

    Stanislav Sousedík

    2015-12-01

    Full Text Available Following Aristotle’s stimuli, the medieval scholastics produced the theory of beings of reason (= intentional beings, i.e. beings that can only exist as an object of our reason (and in no other way. It is remarkable that an important component was omitted by the scholastic scholars, namely the teaching of intentional (nowadays called “fictional” more frequently individuals, e.g. Sherlock Holmes, Hamlet, Hephaistos etc. This issue was dealt with later by A. Meinong, E. Mally, T. Parsons and E. N. Zalta. This contribution strives to propose an alternative theory founded on the scholastic, specifically Thomistic thought. The author distinguishes 1 individual description of intentional individual, 2 this individual itself, and 3 its “representative” existing sometimes in the real world. An intentional being, in this conception, has only the properties ascribed to it by its description and the property of individuality (and no other property. Nevertheless, an intentional individual bears these properties differently from the real individual. Therefore, the author distinguishes two kinds of predication, the real and the intentional one. In this context, other logical problems of intentional individuals are addressed. By the “representative” of an intentional individual (e.g. Sherlock Holmes the author means e.g. its image made by the reader of A. C. Doyle in his (reader’s fantasy, or a real picture (illustration in the Hound of Baskerville book, further the actor who plays the role of famous detective in the film adaption of the novel etc. The goal of the contribution is to show that if existence is the first-level predicate, it can be predicated informatively, for as such it is able to distinguish the individuals that exist really from those that do not.

  8. Density functional theory investigation of oxygen interaction with boron-doped graphite

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Juan; Wang, Chen [State Key Lab of New Ceramic and Fine Processing, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Liang, Tongxiang, E-mail: txliang@tsinghua.edu.cn [State Key Lab of New Ceramic and Fine Processing, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084 (China); Lai, Wensheng [Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing, 100084 (China)

    2016-12-30

    Highlights: • Density-functional approach is applied to study the interaction of oxygen with boron-doped graphite. • Adsorption and diffusion of oxygen atoms on boron doped graphite surfaces are studied. • Recombination of oxygen is investigated by ER and LH mechanisms. • Low boron concentration facilitates O{sub 2} formation while high boron loading inhibits the recombination. • The presence of B−B bonds due to boron accumulation makes it impossible for oxygen recombination. - Abstract: Boron inserted as impurity by substitution of carbon atoms in graphite is known to change (improve or deteriorate) oxidation resistance of nuclear graphite, but the reason for both catalytic and inhibiting oxidation is still uncertain. As a first step, this work is more specially devoted to the adsorption and diffusion of oxygen atoms on the surface and related to the problem of oxygen retention on the pure and boron-containing graphite surfaces. Adsorption energies and energy barriers associated to the diffusion for molecular oxygen recombination are calculated in the density functional theory framework. The existence of boron modifies the electronic structure of the surface, which results in an increase of the adsorption energy for O. However, low boron loading makes it easier for the recombination into molecular oxygen. For high boron concentration, it induces a better O retention capability in graphite because the presence of B-B bonds decreases recombination of the adsorbed oxygen atoms. A possible explanation for both catalytic and inhibiting effects of boron in graphite is proposed.

  9. Investigating the relationship between trait and ability emotional intelligence and theory of mind.

    Science.gov (United States)

    Qualter, Pamela; Barlow, Alexandra; Stylianou, Maria S

    2011-09-01

    Theoretical links between emotional knowledge and theory of mind (ToM) have previously been proposed. This study investigates this relationship using measures of both ability and trait emotional intelligence (EI). Our sample comprised 194 children, divided into two age groups (5-7 years and 8-10 years). Children participated in measures of false belief understanding, advanced tests of ToM, ability EI and trait EI, and a standardized language assessment. For both age groups, we found that only ability EI was related to false belief understanding. Furthermore, regression analyses revealed that the understanding and managing branches of ability EI predicted unique variance in false belief understanding once controlling for age, language, and the other ability EI branches. Trait EI failed to display any association with false belief understanding. Ability and trait EI were associated with more advanced ToM tasks undertaken only by the older sample. These results offer support for previous research that has found a relationship between emotion perception and labelling and ToM. They also provide new knowledge: (1) higher order emotional knowledge, measured by ability EI, is associated with advanced ToM; and (2) emotional self efficacy, as measured by trait EI, is also important in advanced ToM. Furthermore, they provide the first account of associations between standardized EI measures and ToM. ©2010 The British Psychological Society.

  10. A longitudinal investigation of the relationship between maternal mind-mindedness and theory of mind.

    Science.gov (United States)

    Kirk, Elizabeth; Pine, Karen; Wheatley, Lisa; Howlett, Neil; Schulz, Joerg; Fletcher, Ben C

    2015-11-01

    Data are presented from a longitudinal investigation examining the relationship between maternal mind-mindedness (MM) in infancy and socio-cognitive development in childhood. We revisited children (n = 18) who had taken part in a longitudinal study as infants. MM had been assessed at 10, 12, 16, and 20 months of age. We followed up these children at 5-6 years of age to test their higher order theory of mind (ToM) (using the strange stories task). The convergent validity, temporal stability, and predictive validity of the construct of MM were examined in a longitudinal data set. The five measures of MM were not significantly correlated. Mother's production of appropriate mind-related comments (but no other measures) showed evidence of temporal stability throughout infancy. Thus, MM (as measured by appropriate mind-related comments) was confirmed as a stable construct. Children's ToM at 5-6 years of age was significantly predicted by their mother's MM up to 4 years earlier, with MM accounting for 40% of the variance of the strange stories task scores. These findings identify a relationship between MM across a protracted period of infancy and socio-cognitive development at 5-6 years of age. © 2015 The British Psychological Society.

  11. Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kolsbjerg, Esben L.; Groves, Michael N.; Hammer, Bjørk, E-mail: hammer@phys.au.dk [Interdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, Aarhus (Denmark)

    2016-04-28

    The adsorption, diffusion, and dissociation of pyridine, C{sub 5}H{sub 5}N, on Pt(111) are investigated with van der Waals-corrected density functional theory. An elaborate search for local minima in the adsorption potential energy landscape reveals that the intact pyridine adsorbs with the aromatic ring parallel to the surface. Piecewise interconnections of the local minima in the energy landscape reveal that the most favourable diffusion path for pyridine has a barrier of 0.53 eV. In the preferred path, the pyridine remains parallel to the surface while performing small single rotational steps with a carbon-carbon double bond hinged above a single Pt atom. The origin of the diffusion pathway is discussed in terms of the C{sub 2}–Pt π-bond being stronger than the corresponding CN–Pt π-bond. The energy barrier and reaction enthalpy for dehydrogenation of adsorbed pyridine into an adsorbed, upright bound α-pyridyl species are calculated to 0.71 eV and 0.18 eV, respectively (both zero-point energy corrected). The calculations are used to rationalize previous experimental observations from the literature for pyridine on Pt(111).

  12. An Investigation of Emotion Recognition and Theory of Mind in People with Chronic Heart Failure.

    Science.gov (United States)

    Habota, Tina; McLennan, Skye N; Cameron, Jan; Ski, Chantal F; Thompson, David R; Rendell, Peter G

    2015-01-01

    Cognitive deficits are common in patients with chronic heart failure (CHF), but no study has investigated whether these deficits extend to social cognition. The present study provided the first empirical assessment of emotion recognition and theory of mind (ToM) in patients with CHF. In addition, it assessed whether each of these social cognitive constructs was associated with more general cognitive impairment. A group comparison design was used, with 31 CHF patients compared to 38 demographically matched controls. The Ekman Faces test was used to assess emotion recognition, and the Mind in the Eyes test to measure ToM. Measures assessing global cognition, executive functions, and verbal memory were also administered. There were no differences between groups on emotion recognition or ToM. The CHF group's performance was poorer on some executive measures, but memory was relatively preserved. In the CHF group, both emotion recognition performance and ToM ability correlated moderately with global cognition (r = .38, p = .034; r = .49, p = .005, respectively), but not with executive function or verbal memory. CHF patients with lower cognitive ability were more likely to have difficulty recognizing emotions and inferring the mental states of others. Clinical implications of these findings are discussed.

  13. Adsorptive desulfurization with metal-organic frameworks: A density functional theory investigation

    Science.gov (United States)

    Chen, Zhiping; Ling, Lixia; Wang, Baojun; Fan, Huiling; Shangguan, Ju; Mi, Jie

    2016-11-01

    The contribution of each fragment of metal-organic frameworks (MOFs) to the adsorption of sulfur compounds were investigated using density functional theory (DFT). The involved sulfur compounds are dimethyl sulfide (CH3SCH3), ethyl mercaptan (CH3CH2SH) and hydrogen sulfide (H2S). MOFs with different organic ligands (NH2-BDC, BDC and NDC), metal centers structures (M, M-M and M3O) and metal ions (Zn, Cu and Fe) were used to study their effects on sulfur species adsorption. The results revealed that, MOFs with coordinatively unsaturated sites (CUS) have the strongest binding strength with sulfur compounds, MOFs with NH2-BDC substituent group ligand comes second, followed by that with saturated metal center, and the organic ligands without substituent group has the weakest adsorption strength. Moreover, it was also found that, among different metal ions (Fe, Zn and Cu), MOFs with unsaturated Fe has the strongest adsorption strength for sulfur compounds. These results are consistent with our previous experimental observations, and therefore provide insights on the better design of MOFs for desulfurization application.

  14. Adsorption and oxidation of NO on graphene oxides: A dispersion corrected density functional theory investigation

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Meiling [College of Architecture and Environment, Sichuan University, Chengdu, 610065 (China); Cen, Wanglai, E-mail: cenwanglai@scu.edu.cn [College of Architecture and Environment, Sichuan University, Chengdu, 610065 (China); National Engineering Research Center for Flue Gas Desulfurization, Chengdu, 610065 (China); Zhang, Huijuan [Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, 650500 (China); Liu, Jie [Department of Environment Engineering, Chengdu University of Information Technology, Chengdu, 610025 (China); Yin, Huaqiang [College of Architecture and Environment, Sichuan University, Chengdu, 610065 (China); National Engineering Research Center for Flue Gas Desulfurization, Chengdu, 610065 (China); Wei, Fusheng [China National Environmental Monitoring Centre, Beijing, 100029 (China)

    2015-06-01

    Highlights: • Hydroxyl groups can enhance the adsorption of NO because of a weak covalent interaction between the nitrogen atom of the NO molecule and the carbon surface. • NO can be oxidized by epoxy groups with rather low barrier due to the unique electronic structure NO. • NO has an unique electronic structure, the highest occupied molecular orbit (HOMO) of which is partially filled. - Abstract: Carbonaceous materials have been found to be active for the catalytic oxidation of NO into NO{sub 2} at room temperature, but the mechanism is unclear. Calculations based on density functional theory were employed to investigate the effects of hydroxyl and epoxy groups on the adsorption of NO, and then the oxidation to NO{sub 2}. It is found that the surface hydroxyl groups of carbon materials can enhance the adsorption of NO. The enhancement is derived from a weak covalent interaction between the nitrogen atom of the NO molecule and the carbon surface. NO can be oxidized by epoxy groups with rather low barrier, which helps to explain the low temperature catalytic oxidation. The hydroxyl group possesses no significant effects on the oxidation barrier. The low oxidation barrier is ascribed to the unique electronic structure NO, the highest occupied molecular orbit (HOMO) of which is partially filled.

  15. An Investigation of Emotion Recognition and Theory of Mind in People with Chronic Heart Failure

    Science.gov (United States)

    Habota, Tina; McLennan, Skye N.; Cameron, Jan; Ski, Chantal F.; Thompson, David R.; Rendell, Peter G.

    2015-01-01

    Objectives Cognitive deficits are common in patients with chronic heart failure (CHF), but no study has investigated whether these deficits extend to social cognition. The present study provided the first empirical assessment of emotion recognition and theory of mind (ToM) in patients with CHF. In addition, it assessed whether each of these social cognitive constructs was associated with more general cognitive impairment. Methods A group comparison design was used, with 31 CHF patients compared to 38 demographically matched controls. The Ekman Faces test was used to assess emotion recognition, and the Mind in the Eyes test to measure ToM. Measures assessing global cognition, executive functions, and verbal memory were also administered. Results There were no differences between groups on emotion recognition or ToM. The CHF group’s performance was poorer on some executive measures, but memory was relatively preserved. In the CHF group, both emotion recognition performance and ToM ability correlated moderately with global cognition (r = .38, p = .034; r = .49, p = .005, respectively), but not with executive function or verbal memory. Conclusion CHF patients with lower cognitive ability were more likely to have difficulty recognizing emotions and inferring the mental states of others. Clinical implications of these findings are discussed. PMID:26529409

  16. Investigating the Impact of Item Parameter Drift for Item Response Theory Models with Mixture Distributions

    Directory of Open Access Journals (Sweden)

    Yoon Soo ePark

    2016-02-01

    Full Text Available This study investigates the impact of item parameter drift (IPD on parameter and ability estimation when the underlying measurement model fits a mixture distribution, thereby violating the item invariance property of unidimensional item response theory (IRT models. An empirical study was conducted to demonstrate the occurrence of both IPD and an underlying mixture distribution using real-world data. Twenty-one trended anchor items from the 1999, 2003, and 2007 administrations of Trends in International Mathematics and Science Study (TIMSS were analyzed using unidimensional and mixture IRT models. TIMSS treats trended anchor items as invariant over testing administrations and uses pre-calibrated item parameters based on unidimensional IRT. However, empirical results showed evidence of two latent subgroups with IPD. Results showed changes in the distribution of examinee ability between latent classes over the three administrations. A simulation study was conducted to examine the impact of IPD on the estimation of ability and item parameters, when data have underlying mixture distributions. Simulations used data generated from a mixture IRT model and estimated using unidimensional IRT. Results showed that data reflecting IPD using mixture IRT model led to IPD in the unidimensional IRT model. Changes in the distribution of examinee ability also affected item parameters. Moreover, drift with respect to item discrimination and distribution of examinee ability affected estimates of examinee ability. These findings demonstrate the need to caution and evaluate IPD using a mixture IRT framework to understand its effect on item parameters and examinee ability.

  17. Anomalous heating of the polar E region by unstable plasma waves. II - Theory

    Science.gov (United States)

    St.-Maurice, J. P.; Schlegel, K.; Banks, P. M.

    1981-01-01

    It is found that anomalous electron temperatures in the disturbed high-latitude E region can be quantitatively explained in terms of heating by unstable plasma waves. The electron temperatures at 110 km have been measured to be as high as 1500 K instead of the expected value of about 300 K. It is shown that by using quasi-linear theory there is an ample source of heat in the unstable waves and that the measured electron temperature profiles have a shape very similar to what is expected from plasma wave heating by the modified two-stream instability. It is found that there is even more heating going to the ion gas, but that the resulting effect on the ion temperature may be difficult to measure. The best estimate of the wave heating rates leads to the conclusion that wave heating can be as much as 50% of the Joule heating for dc electric field strengths of the order of 45 mV/m or greater.

  18. Structural theory and thermoeconomic diagnosis Part II: Application to an actual power plant

    Energy Technology Data Exchange (ETDEWEB)

    Valero, A.; Lerch, F.; Serra, L.; Royo, J. [Univ Zaragoza, Zaragoza (Spain). Dept. of Mechanical Engineers

    2002-08-01

    In this second part of the paper, the new advances on thermoeconomic diagnosis presented in the part I are applied to the Escucha power plant, which is a 160 MW conventional coal fired power plant sited in Aragon (Spain). As a result the validity of the methodology is proved and quantified. The methodology is validated using a specific simulator of the Escucha power plant cycle. This simulator reproduces with high accuracy the cycle behavior for different operating conditions, either in design or in off design conditions. The error is lower than 1% in most of cases. The simulated results, i.e. temperatures pressures, mass flow rates, power and so on, are considered as plant measured and validated values thus avoiding measurement uncertainties. A complete thermoeconomic diagnosis is presented applying the Structural Theory of Thermoeconomics. The impact of the component inefficiencies on the fuel plant consumption, and the effect of a component inefficiency (intrinsic malfunction) on the rest of the plant components (induced malfunctions and dysfunctions), are analyzed and quantified. The methodology is validated quantifying its accuracy.

  19. Towards Information Polycentricity Theory--Investigation of a Hospital Revenue Cycle

    Science.gov (United States)

    Singh, Rajendra

    2011-01-01

    This research takes steps towards developing a new theory of organizational information management based on the ideas that, first, information creates ordering effects in transactions and, second, that there are multiple centers of authority in organizations. The rationale for developing this theory is the empirical observation that hospitals have…

  20. Investigation of basic imaging properties in digital radiography. 7. Noise Wiener spectra of II-TV digital imaging systems.

    Science.gov (United States)

    Giger, M L; Doi, K; Fujita, H

    1986-01-01

    We used Wiener spectral analysis in order to investigate the different noise sources and the effects of various parameters such as pixel size, image intensifier (II) field size, and exposure level on the noise in an II-TV digital system. The digital Wiener spectra in terms of relative x-ray intensity were determined directly from the digital noise data in terms of pixel values, by use of the characteristic curve of the imaging system. From averaged, subtracted, and/or combination images, the amount of structure mottle relative to the amount of quantum mottle was estimated. We found that a substantial amount of structure mottle was included in our II-TV digital subtraction angiography system, whereas the electronic noise of the TV system was quite small relative to the quantum and structure mottle. The effects of time jitter on the noise in single-frame images (consisting of multiple video frames) and in subtracted and averaged images were also investigated.

  1. Multiple Resource Theory II: Empirical Examination of Modality-Specific Attention to Television Scenes.

    Science.gov (United States)

    Basil, Michael D.

    1994-01-01

    Investigates whether selective attention to a particular television modality resulted in different levels of attention to the visual and auditory modalities. Finds that subjects were able to focus on a particular message channel but that reactions to cues were faster when the audio channel contained the most information and when viewers focused on…

  2. Phase II Investigation at the Former CCC/USDA Grain Storage Facility in Savannah, Missouri

    Energy Technology Data Exchange (ETDEWEB)

    LaFreniere, Lorraine M. [Argonne National Lab. (ANL), Argonne, IL (United States). Environmental Science Division. Applied Geosciences and Environmental Management Section

    2012-05-01

    contamination potentially associated with a number of former CCC/USDA grain storage facilities in Missouri. The site characterization at Savannah is being conducted on behalf of the CCC/USDA by the Environmental Science Division of Argonne National Laboratory. The investigation is being conducted in phases, so that information obtained and interpretations developed during each incremental stage can be used most effectively to guide subsequent phases of the program. Phase II objectives: Investigate the more detailed characteristics of groundwater flow in the vicinity of the former CCC/USDA facility and the contaminated Morgan and MoDOT private wells; Obtain additional information on the vertical and lateral distribution and concentrations of carbon tetrachloride in groundwater in the vicinity of the former CCC/USDA facility and the contaminated Morgan and MoDOT private wells; Investigate further for possible evidence of carbon tetrachloride in the subsurface (vadose zone) and deeper soils beneath the former CCC/USDA facility, as well as in the vicinity of the contaminated MoDOT private well.

  3. Computational studies of first-Born scattering cross sections. I - Spectral properties of Bethe surfaces. II - Moment-theory approach

    Science.gov (United States)

    Margoliash, D. J.; Langhoff, P. W.

    1983-01-01

    The present investigation is concerned with the spectral properties of Bethe surfaces to establish a basis for the formulation of alternatives to the conventional computational approach. The relevant scattering cross sections and closely related Van Hove autocorrelation functions are identified as spectral (Riemann-Stieltjes) integral properties of the corresponding atomic and molecular Bethe surfaces. Evaluation of these properties for hydrogenic targets provides a basis for clarifying the ranges of validity of the static, binary-encounter, and sum-rule approximations to differential and total inelastic cross sections generally employed in place of the correct Born results. A description is provided of moment-theory methods for calculations of the high-energy electron impact-excitation and -ionization cross sections and closely related Van Hove correlation functions of atomic and molecular targets. Attention is given to aspects of the Chebyshev-Stieltjes-Markoff moment theory and the Stieltjes and Chebyshev derivatives.

  4. Putting the Alzheimer's cognitive test to the test II: Rasch Measurement Theory.

    Science.gov (United States)

    Hobart, Jeremy; Cano, Stefan; Posner, Holly; Selnes, Ola; Stern, Yaakov; Thomas, Ronald; Zajicek, John

    2013-02-01

    The Alzheimer's Disease Assessment Scale-Cognitive Behavior section (ADAS-Cog) is the most widely used measure of cognitive performance in AD clinical trials. This key role has rightly brought its performance under increased scrutiny with recent research using traditional psychometric methods, questioning the ADAS-Cog's ability to adequately measure early-stage disease. However, given the limitations of traditional psychometric approaches, herein we use the more sophisticated Rasch Measurement Theory (RMT) methods to fully examine the strengths and weaknesses of the ADAS-Cog, and identify potential paths toward its improvement. We analyzed AD Neuroimaging Initiative (ADNI) ADAS-Cog data (675 measurements across four time-points over 2 years) from the AD participants. RMT analysis was undertaken to examine three broad areas: adequacy of scale-to-sample targeting; degree to which, taken together, the ADAS-Cog items adequately perform as a measuring instrument; and how well the scale measured the subjects in the current sample. The 11 ADAS-Cog components mapped-out a measurement continuum, worked together adequately, and were stable across different time-points and samples. However, the scale did not prove to be a good match to the patient sample supporting previous research. RMT analysis also identified problematic "gaps" and "bunching" of the components across the continuum. Although the ADAS-Cog has the building blocks of a good measurement instrument, this sophisticated analysis confirms limitations with potentially serious implications for clinical trials. Importantly, and unlike traditional psychometric methods, our RMT analysis has provided important clues aimed at solving the measurement problems of the ADAS-Cog. Crown Copyright © 2013. Published by Elsevier Inc. All rights reserved.

  5. The adsorption behavior and mechanism investigation of Pb(II) removal by flocculation using microbial flocculant GA1.

    Science.gov (United States)

    Feng, Jing; Yang, Zhaohui; Zeng, Guangming; Huang, Jing; Xu, Haiyin; Zhang, Yuanyuan; Wei, Shumei; Wang, Like

    2013-11-01

    In this work, microbial flocculant GA1 (MBFGA1) was used to remove Pb(II) ions from aqueous solution. A series of experimental parameters including initial pH, MBFGA1 dose, temperature and initial calcium ions concentration on Pb(II) uptake was evaluated. Meanwhile, the flocculation mechanism of MBFGA1 was investigated. The removal efficiency of Pb(II) reached up to 99.85% when MBFGA1 was added in two stages, separately. The results indicated that Pb(II) adsorption could be described by the Langmuir adsorption model, and being the monolayer capacity negatively affected with an increase in temperature. The adsorption process could be described by pseudo-second-order kinetic model. Fourier transform-infrared spectra and environmental scanning electron microscope analysis indicated that MBFGA1 had a large number of functional groups, which had strong capacity for removing Pb(II). The main mechanisms of Pb(II) removal by MBFGA1 could be charge neutralization and adsorption bridging. Copyright © 2013 Elsevier Ltd. All rights reserved.

  6. Point-particle effective field theory II: relativistic effects and Coulomb/inverse-square competition

    Science.gov (United States)

    Burgess, C. P.; Hayman, Peter; Rummel, Markus; Williams, Matt; Zalavári, László

    2017-07-01

    We apply point-particle effective field theory (PPEFT) to compute the leading shifts due to finite-sized source effects in the Coulomb bound energy levels of a relativistic spinless charged particle. This is the analogue for spinless electrons of calculating the contribution of the charge-radius of the source to these levels, and our calculation disagrees with standard calculations in several ways. Most notably we find there are two effective interactions with the same dimension that contribute to leading order in the nuclear size, one of which captures the standard charge-radius contribution. The other effective operator is a contact interaction whose leading contribution to δE arises linearly (rather than quadratically) in the small length scale, ɛ, characterizing the finite-size effects, and is suppressed by ( Zα)5. We argue that standard calculations miss the contributions of this second operator because they err in their choice of boundary conditions at the source for the wave-function of the orbiting particle. PPEFT predicts how this boundary condition depends on the source's charge radius, as well as on the orbiting particle's mass. Its contribution turns out to be crucial if the charge radius satisfies ɛ ≲ ( Zα)2 a B , where a B is the Bohr radius, because then relativistic effects become important for the boundary condition. We show how the problem is equivalent to solving the Schrödinger equation with competing Coulomb, inverse-square and delta-function potentials, which we solve explicitly. A similar enhancement is not predicted for the hyperfine structure, due to its spin-dependence. We show how the charge-radius effectively runs due to classical renormalization effects, and why the resulting RG flow is central to predicting the size of the energy shifts (and is responsible for its being linear in the source size). We discuss how this flow is relevant to systems having much larger-than-geometric cross sections, such as those with large

  7. A phase II study investigating the re-induction of endocrine sensitivity following chemotherapy in androgen-independent prostate cancer

    OpenAIRE

    Shamash, J; Davies, A; Ansell, W; McFaul, S; Wilson, P.; Oliver, T.; Powles, T

    2008-01-01

    When chemotherapy is used in androgen-independent prostate cancer (AIPC), androgen deprivation is continued despite its failure. In this study, we investigated whether it was possible to re-induce hormone sensitivity in previously castrate patients by stopping endocrine therapy during chemotherapy. A phase II prospective study investigated the effects of reintroduction of endocrine therapy after oral chemotherapy in 56 patients with AIPC, which was given without concurrent androgen deprivatio...

  8. A conceptual perspective for investigating motive in cultural-historical theory

    DEFF Research Database (Denmark)

    Chaiklin, Seth

    2012-01-01

    This chapter provides a brief discussion of the other chapters in this edited volume, and then presents a brief introduction to the concept of motive within cultural-historical theory. This discussion includes a discussion of why the concept is needed, the ontological shift in the explanatory log...... of the theory, the relation of the concept in the theory of activity. The main section of the chapter provides a methodological discussion of ways to research the motive concept. The chapter concludes with three open research problems in relation to the motive concept....

  9. A Grounded Theory Investigation into the Psychosexual Unmet Needs of Adolescent and Young Adult Cancer Survivors.

    Science.gov (United States)

    Dobinson, Katherine A; Hoyt, Michael A; Seidler, Zac E; Beaumont, Amelia L; Hullmann, Stephanie E; Lawsin, Catalina R

    2016-06-01

    For many adolescents and young adults (AYAs) with cancer, psychosexual well-being is compromised due to the onset of illness at a vulnerable stage of sexual development. To date, prior studies have focused on the psychosexual well-being of older adult survivors, largely ignoring AYAs. Furthermore, the few studies investigating AYA psychosexual well-being have been prematurely quantitative in nature, limited by a lack of in-depth exploration regarding the unique psychosexual experiences of AYA survivors. Qualitative research is required to better identify and understand the unique complexities surrounding psychosexual needs among AYAs with cancer. Semi-structured interviews were conducted with 11 AYA cancer survivors (aged 15-45 years at the time of diagnosis). Transcripts were coded using a grounded theory methodology. Constant comparison data analysis gave rise to the Pathways to Problems model, denoting the pathways to psychosexual unmet needs among AYA survivors. Participants experienced identity conflict, whereby an incongruity occurred between their chronological age and their self-perceived age. The experience of identity conflict, combined with changes to intimate relationships, shifts in priorities, physicians' assumptions, and inadequate support, contributed to the onset of psychosexual unmet needs. Six areas of psychosexual unmet needs were identified: fertility concerns, sexual communication, dealing with side effects, dating and disclosure, relating to other AYAs, and reconciling identity conflict. The present findings provide evidence for shared and unique psychosexual unmet needs among AYA survivors. Practical implications include the need for validation and incorporation of unique AYA unmet needs into screening tools and care plans, as well as peer support.

  10. The relationship between color-object associations and color preference: further investigation of ecological valence theory.

    Science.gov (United States)

    Taylor, Chloe; Franklin, Anna

    2012-04-01

    Ecological valence theory (EVT; Palmer & Schloss, Proceedings of the National Academy of Sciences 107:8877-8882, 2010) proposes that color preferences are due to affective responses to color-associated objects: That is, people generally like colors to the degree that they like the objects associated with those colors. Palmer and Schloss found that the average valence of objects associated with a color, when weighted by how well the objects matched the color (weighted affective valence estimates: WAVE) explained 80% of the variation in preference across colors. Here, we replicated and extended Palmer and Schloss's investigation to establish whether color-object associations can account for sex differences in color preference and whether the relationship between associated objects and color preference is equally strong for males and females. We found some degree of sex specificity to the WAVEs, but the relationship between WAVE and color preference was significantly stronger for males than for females (74% shared variance for males, 45% for females). Furthermore, analyses identified a significant inverse relationship between the number of objects associated with a color and preference for the color. Participants generally liked colors associated with few objects and disliked colors associated with many objects. For the sample overall and for females alone, this association was not significantly weaker than the association of the WAVE and preference. The success of the WAVE at capturing color preference was partly due to the relationship between the number of associated objects and color preference. The findings identify constraints of EVT in its current form, but they also provide general support for the link between color preference and color-object associations.

  11. Structural, elastic, electronic, and thermodynamic properties of MgAgSb investigated by density functional theory

    Science.gov (United States)

    Wang, Jun-Fei; Fu, Xiao-Nan; Zhang, Xiao-Dong; Wang, Jun-Tao; Li, Xiao-Dong; Jiang, Zhen-Yi

    2016-08-01

    The structural, elastic, electronic, and thermodynamic properties of thermoelectric material MgAgSb in γ,β,α phases are studied with first-principles calculations based on density functional theory. The optimized lattice constants accord well with the experimental data. According to the calculated total energy of the three phases, the phase transition order is determined from α to γ phase with cooling, which is in agreement with the experimental result. The physical properties such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and anisotropy factor are also discussed and analyzed, which indicates that the three structures are mechanically stable and each has a ductile feature. The Debye temperature is deduced from the elastic properties. The total density of states (TDOS) and partial density of states (PDOS) of the three phases are investigated. The TDOS results show that the γ phase is most stable with a pseudogap near the Fermi level, and the PDOS analysis indicates that the conduction band of the three phases is composed mostly of Mg-3s, Ag-4d, and Sb-5p. In addition, the changes of the free energy, entropy, specific heat, thermal expansion of γ-MgAgSb with temperature are obtained successfully. The obtained results above are important parameters for further experimental and theoretical tuning of doped MgAgSb as a thermoelectric material at high temperature. Project supported by the National Natural Science Foundation of China (Grant No. 11504088), the Fund from Henan University of Technology, China (Grant Nos. 2014YWQN08 and 2013JCYJ12), the Natural Science Fund from the Henan Provincial Education Department, China (Grant No. 16A140027), the Natural Science Foundation of Shaanxi Province of China (Grant Nos. 2013JQ1018 and 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 14NW23).

  12. An investigation of the factor structure of the beck depression inventory-II in anorexia nervosa.

    Science.gov (United States)

    Fuss, Samantha; Trottier, Kathryn; Carter, Jacqueline

    2015-01-01

    Symptoms of depression frequently co-occur with eating disorders and have been associated with negative outcomes. Self-report measures such as the Beck Depression Inventory-II (BDI-II) are commonly used to assess for the presence of depressive symptoms in eating disorders, but the instrument's factor structure in this population has not been examined. The purposes of this study were to explore the factor structure of the BDI-II in a sample of individuals (N = 437) with anorexia nervosa undergoing inpatient treatment and to examine changes in depressive symptoms on each of the identified factors following a course of treatment for anorexia nervosa in order to provide evidence supporting the construct validity of the measure. Exploratory factor analysis revealed that a three-factor model reflected the best fit for the data. Confirmatory factor analysis was used to validate this model against competing models and the three-factor model exhibited strong model fit characteristics. BDI-II scores were significantly reduced on all three factors following inpatient treatment, which supported the construct validity of the scale. The BDI-II appears to be reliable in this population, and the factor structure identified through this analysis may offer predictive utility for identifying individuals who may have more difficulty achieving weight restoration in the context of inpatient treatment. Copyright © 2014 John Wiley & Sons, Ltd and Eating Disorders Association. Copyright © 2014 John Wiley & Sons, Ltd and Eating Disorders Association.

  13. Using prospect theory to investigate the low marginal value of travel time for small time changes

    DEFF Research Database (Denmark)

    Hjorth, Katrine; Fosgerau, Mogens

    2012-01-01

    A common finding in stated preference studies that measure the value of travel time (VTT) is that the measured VTT increases with the size of the time change considered, in conflict with standard neoclassical economic theory. We present a new test of a possible explanation for the phenomenon...... that builds on the diminishing or constant sensitivity of the value functions in prospect theory.We use stated preference data with trade-offs between travel time and money that provide separate identification of the degrees of diminishing sensitivity for time and money gains and losses. This enables us...... to test and potentially falsify the prospect theory explanation. We conclude that prospect theory remains a potential explanation of the phenomenon....

  14. The Life Mission Theory II. The Structure of the Life Purpose and the Ego

    Directory of Open Access Journals (Sweden)

    Soren Ventegodt

    2003-01-01

    Full Text Available Pursuing your life mission is often very difficult, and many frustrations are experienced along the way. Major failures to bring out our potential can cause us considerable emotional pain. When this pain is unbearable, we are induced to shift from one intention and talent to another that better allows us to adapt and survive. Thus, we become set on a course that brings out a secondary or tertiary talent instead of the primary talent. This talent displacement may be expressed as a loss of our true nature or true self. The new purpose in life now functions as the core of a new personality: the ego. The ego has a structure similar to that of the true self. It is anchored in a talent and it draws on subtalents. But the person who is centered in his or her ego is not as powerful or talented as the person he or she originally was, living the primary purpose of life. This is because the original personality (the true self or “higher self” is still there, active and alive, behind the ego. Symptoms, disorders, and diseases may be explained by the loss of energy, joy in life, and intuitive competence because of inner conflicts, which may be alleviated or cured in the salutogenetic process of Antonovsky that helps patients find their sense of coherence or their primary purpose in life. Many cases of reduced ability to function, physically as well as psychologically, socially or sexually, can also be explained and alleviated in this way. When a person discovers his true talent and begins to use it with dedication, privately as well as professionally, his life will flourish and he may overcome even serious disease and great adversity in life. The salutogenetic process can also be called personal development or “quality of life as medicine”. It is important to note that the plan for personal development laid out by this theory is a plan not for the elimination of the ego, but for its cultivation. An existentially sound person still has a mental ego of

  15. Probe of cadmium(II)binding on soil fulvic acid investigated by {sup 1}13Cd NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Chung, K. H.; Rhee, S. W.; Shin, H. S.; Moon, C. H. [Korea Advanced Inst. of Science and Technology, Taejeon (Korea, Republic of)

    1996-07-01

    Binding of cadmium(II) on soil fulvic acid was investigated over a range of fulvate-to-cadmium concentration ratios using {sup 1}13Cd nuclear magnetic resonance (NMR) spectroscopy. The {sup 1}13Cd chemical shift on cadmium bound on fulvate was observed in a more downfield region than that bound on a variety of synthetic polymers. The relative downfield shift of cadmium(II)-fulvate suggests that functional groups other than carboxylates may be involved in cadmium coordination. 33 refs., 6 figs.

  16. Investigating the Theoretical Structure of the DAS-II Core Battery at School Age Using Bayesian Structural Equation Modeling

    Science.gov (United States)

    Dombrowski, Stefan C.; Golay, Philippe; McGill, Ryan J.; Canivez, Gary L.

    2018-01-01

    Bayesian structural equation modeling (BSEM) was used to investigate the latent structure of the Differential Ability Scales-Second Edition core battery using the standardization sample normative data for ages 7-17. Results revealed plausibility of a three-factor model, consistent with publisher theory, expressed as either a higher-order (HO) or a…

  17. Investigating uncertainty and emotions in conversations about family health history: a test of the theory of motivated information management.

    Science.gov (United States)

    Rauscher, Emily A; Hesse, Colin

    2014-01-01

    Although the importance of being knowledgeable of one's family health history is widely known, very little research has investigated how families communicate about this important topic. This study investigated how young adults seek information from parents about family health history. The authors used the Theory of Motivated Information Management as a framework to understand the process of uncertainty discrepancy and emotion in seeking information about family health history. Results of this study show the Theory of Motivated Information Management to be a good model to explain the process young adults go through in deciding to seek information from parents about family health history. Results also show that emotions other than anxiety can be used with success in the Theory of Motivated Information Management framework.

  18. Astronomical constraints on quantum theories of cold dark matter - II. Supermassive black holes and luminous matter

    Science.gov (United States)

    Spivey, S. C.; Musielak, Z. E.; Fry, J. L.

    2015-04-01

    Our previous model of quantum cold dark matter (QCDM) is expanded to include the influence of supermassive black holes located at centres of different galaxies and galactic luminous (baryonic) matter distributions. The inclusion of a black hole to the galactic potential is shown to produce a more concentrated halo with a cuspier core. The addition of a small-scale galactic luminous matter distribution also concentrates the halo, while a large-scale distribution diffuses it; nevertheless, in either case the smooth core of the halo is preserved. Effects caused by including a non-linear scattering term are investigated by solving the Gross-Pitaevskii equation. The obtained results demonstrate that the scattering term produces a rounder and more diffuse density profile. Moreover, adding a sufficiently large black hole in combination with this term results in an even cuspier profile than the black hole alone. As a result of all these additions, our extended QCDM model can be applied to a much larger range of dark matter halo shapes and sizes.

  19. Investigating Business Schools' Intentions about Offering E-Commerce Education Using an Extended Theory of Planned Behavior

    Science.gov (United States)

    Dodor, Jean Baptiste K.; Rana, Dharam S.

    2009-01-01

    This study investigates business schools' intentions about offering e-commerce education (ECE) using an extended theory of planned behavior (ETPB). The need for an adequate match between future supply and demand of e-commerce skills constitutes the main motivation for the study. The results show that most business schools consider ECE important…

  20. Investigation on Pleurotus ferulae potential for the sorption of Pb(II ...

    African Journals Online (AJOL)

    Pleurotus ferulae obtained from rotten tree was collected, washed, dried, ground and sieved to appropriate particle size. Infra-red spectrometry was used to determine functional groups on the biomass while biosorption of Pb(II) from aqueous solution was studied using the biomass in a batch system. The effect of pH (1-7.5), ...

  1. Investigating the Perceptions of Care Coordinators on Using Behavior Theory-Based Mobile Health Technology With Medicaid Populations: A Grounded Theory Study.

    Science.gov (United States)

    Sigler, Brittany Erika

    2017-03-21

    Medicaid populations are less engaged in their health care than the rest of the population, translating to worse health outcomes and increased health care costs. Since theory-based mobile health (mHealth) interventions have been shown to increase patient engagement, mobile phones may be an optimal strategy to reach this population. With increased development of theory-based mHealth technology, these interventions must now be evaluated with these medically underserved populations in a real-world setting. The aim of our study was to investigate care coordinators' perceived value of using a health behavior theory-based mHealth platform with Medicaid clients. In particular, attention was paid to the perceived impact on patient engagement. This research was conducted using the patient-provider text messaging (short message service, SMS) platform, Sense Health (now Wellpass), which integrates the transtheoretical model (TTM), also called the stages of change model; social cognitive theory (SCT); supportive accountability; and motivational interviewing (MI). Interviews based in grounded theory methodology were conducted with 10 care managers to understand perceptions of the relationship between mHealth and patient engagement. The interviews with care managers yielded a foundation for a grounded theory model, presenting themes that suggested 4 intertwined correlative relationships revolving around patient engagement: (1) A text messaging (short message service, SMS) platform supplements the client-care manager dynamic, which is grounded in high quality, reciprocal-communication to increase patient engagement; (2) Texting enhances the relationship between literacy and access to care for Medicaid patients, increasing low-literacy patients' agency to access services; (3) Texting enhances communication, providing care managers with a new means to support their clients; and (4) Reminders augment client accountability, leading to both increased motivation and readiness to change

  2. Inability of positive phase II clinical trials of investigational treatments to subsequently predict positive phase III clinical trials in glioblastoma.

    Science.gov (United States)

    Mandel, Jacob J; Yust-Katz, Shlomit; Patel, Akash J; Cachia, David; Liu, Diane; Park, Minjeong; Yuan, Ying; Kent, Thomas A; de Groot, John F

    2018-01-10

    Glioblastoma is the most common primary malignant brain tumor in adults, but effective therapies are lacking. With the scarcity of positive phase III trials, which are increasing in cost, we examined the ability of positive phase II trials to predict statistically significant improvement in clinical outcomes of phase III trials. A PubMed search was conducted to identify phase III clinical trials performed in the past 25 years for patients with newly diagnosed or recurrent glioblastoma. Trials were excluded if they did not examine an investigational chemotherapy or agent, if they were stopped early owing to toxicity, if they lacked prior phase II studies, or if a prior phase II study was negative. Seven phase III clinical trials in newly diagnosed glioblastoma and 4 phase III clinical trials in recurrent glioblastoma met the inclusion criteria. Only 1 (9%) phase III study documented an improvement in overall survival and changed the standard of care. The high failure rate of phase III trials demonstrates the urgent need to increase the reliability of phase II trials of treatments for glioblastoma. Strategies such as the use of adaptive trial designs, Bayesian statistics, biomarkers, volumetric imaging, and mathematical modeling warrant testing. Additionally, it is critical to increase our expectations of phase II trials so that positive findings increase the probability that a phase III trial will be successful.

  3. Low energy expansion of the four-particle genus-one amplitude in type II superstring theory

    Science.gov (United States)

    Green, Michael B.; Russo, Jorge G.; Vanhove, Pierre

    2008-02-01

    A diagrammatic expansion of coefficients in the low-momentum expansion of the genus-one four-particle amplitude in type II superstring theory is developed. This is applied to determine coefficients up to order s6 R4 (where s is a Mandelstam invariant and R the linearized super-curvature), and partial results are obtained beyond that order. This involves integrating powers of the scalar propagator on a toroidal world-sheet, as well as integrating over the modulus of the torus. At any given order in s the coefficients of these terms are given by rational numbers multiplying multiple zeta values (or Euler-Zagier sums) that, up to the order studied here, reduce to products of Riemann zeta values. We are careful to disentangle the analytic pieces from logarithmic threshold terms, which involves a discussion of the conditions imposed by unitarity. We further consider the compactification of the amplitude on a circle of radius r, which results in a plethora of terms that are power-behaved in r. These coefficients provide boundary `data' that must be matched by any non-perturbative expression for the low-energy expansion of the four-graviton amplitude. The paper includes an appendix by Don Zagier.

  4. Using prospect theory to investigate the low value of travel time for small time changes

    DEFF Research Database (Denmark)

    Hjorth, Katrine; Fosgerau, Mogens

    A common finding in stated preference studies that measure the value of travel time (VTT), is that the measured per-minute VTT increases with the size of the time change considered, in conflict with standard neoclassical theory. The current paper tests prospect theory as a possible explanation...... time and money that pro- vide identification of the degrees of diminishing sensitivity for time and money gains and losses, thus enabling us to test and potentially falsify the prospect theory explanation. We apply a discrete choice model, in which choice depends on a reference-free value of travel......: More specifically, whether the phenomenon is generated by preferences being reference-dependent and exhibiting diminishing sensitivity for gains and losses, with a stronger degree of diminishing sensitivity for money than for travel time. We use stated preference data with trade-offs between travel...

  5. Actor Network Theory Approach and its Application in Investigating Agricultural Climate Information System

    Directory of Open Access Journals (Sweden)

    Maryam Sharifzadeh

    2013-03-01

    Full Text Available Actor network theory as a qualitative approach to study complex social factors and process of socio-technical interaction provides new concepts and ideas to understand socio-technical nature of information systems. From the actor network theory viewpoint, agricultural climate information system is a network consisting of actors, actions and information related processes (production, transformation, storage, retrieval, integration, diffusion and utilization, control and management, and system mechanisms (interfaces and networks. Analysis of such systemsembody the identification of basic components and structure of the system (nodes –thedifferent sources of information production, extension, and users, and the understanding of how successfully the system works (interaction and links – in order to promote climate knowledge content and improve system performance to reach agricultural development. The present research attempted to introduce actor network theory as research framework based on network view of agricultural climate information system.

  6. Investigation of probability theory on Ising models with different four-spin interactions

    Science.gov (United States)

    Yang, Yuming; Teng, Baohua; Yang, Hongchun; Cui, Haijuan

    2017-10-01

    Based on probability theory, two types of three-dimensional Ising models with different four-spin interactions are studied. Firstly the partition function of the system is calculated by considering the local correlation of spins in a given configuration, and then the properties of the phase transition are quantitatively discussed with series expansion technique and numerical method. Meanwhile the rounding errors in this calculation is analyzed so that the possibly source of the error in the calculation based on the mean field theory is pointed out.

  7. Investigation of a Nonparametric Procedure for Assessing Goodness-of-Fit in Item Response Theory

    Science.gov (United States)

    Wells, Craig S.; Bolt, Daniel M.

    2008-01-01

    Tests of model misfit are often performed to validate the use of a particular model in item response theory. Douglas and Cohen (2001) introduced a general nonparametric approach for detecting misfit under the two-parameter logistic model. However, the statistical properties of their approach, and empirical comparisons to other methods, have not…

  8. Using IBMs to Investigate Spatially-dependent Processes in Landscape Genetics Theory

    Science.gov (United States)

    Much of landscape and conservation genetics theory has been derived using non-spatialmathematical models. Here, we use a mechanistic, spatially-explicit, eco-evolutionary IBM to examine the utility of this theoretical framework in landscapes with spatial structure. Our analysis...

  9. First-Order Logic Investigation of Relativity Theory with an Emphasis on Accelerated Observers

    CERN Document Server

    Székely, Gergely

    2010-01-01

    This thesis is mainly about extensions of the first-order logic axiomatization of special relativity introduced by Andr\\'eka, Madar\\'asz and N\\'emeti. These extensions include extension to accelerated observers, relativistic dynamics and general relativity; however, its main subject is the extension to accelerated observers (AccRel). One surprising result is that natural extension to accelerated observers is not enough if we want our theory to imply certain experimental facts, such as the twin paradox. Even if we add the whole first-order theory of real numbers to this natural extension, it is still not enough to imply the twin paradox. Nevertheless, that does not mean that this task cannot be carried out within first-order logic since by approximating a second-order logic axiom of real numbers, we introduce a first-order axiom schema that solves the problem. Our theory AccRel nicely fills the gap between special and general relativity theories, and only one natural generalization step is needed to achieve a ...

  10. Application of Generalizability Theory in the Investigation of the Quality of Journal Writing in Mathematics

    Science.gov (United States)

    Nie, Youyan; Yeo, Shu Mei; Lau, Shun

    2007-01-01

    This study examined the use of generalizability theory to evaluate the quality of an alternative assessment (journal writing) in mathematics. Twenty-nine junior college students wrote journal tasks on the given topics and two raters marked the tasks using a scoring rubric, constituting a two-facet G-study design in which students were crossed with…

  11. Quantum Chemical Investigations of Structure, Bonding and EPR Parameters of Manganese Complexes relevant to Photosystem II

    OpenAIRE

    Schinzel, Sandra

    2009-01-01

    Im Wasser-oxidierenden Cluster („oxygen-evolving complex“, OEC) des Photosystem II findet sich die primäre Quelle der Sauerstoffproduktion der Erde. Der OEC katalysiert in grünen Pflanzen unter Absorption von Sonnenlicht die Vierelektronen-Oxidation von Wasser zu Sauerstoff in einer zyklischen Sequenz von Oxidationszuständen (Kok-Zyklus). In dieser Arbeit wurden Strukturen, Spindichteverteilungen sowie EPR-Parameter ein-, zwei- und vierkerniger Mangankomplexe, die in Bezug auf den OEC modelli...

  12. Preliminary Investigations: Archaeology and Sediment Geomorphology, Navigation Pool 12, Upper Mississippi River. Volume II. Technical Documents and Site Data Sheets.

    Science.gov (United States)

    1981-01-01

    Published Unpublished X Reference field notes; directed to site by George Bausm-en-Milwaukee)-Former coll Actual Visit to Site A Correspo~dence...LAKES ARCHAEOLOGICAL RESEARCH CENTER, INC. P.O. Box 1304 Waukesha, WI 53187 iI oI David F. Overstreet, Ph.D. John F. Wackman Principal Investigator...1978, 1979, Logan 1959, Birmingham5 & Fowler 1976, Dudzik 1974, Geier & Loftus 1976). Because of the limited survey work in the region, the full range

  13. The investigation of CP violation through the decay of polarized tau leptons II

    Energy Technology Data Exchange (ETDEWEB)

    Tsai, Y.S.

    1996-05-01

    Under the assumption that CP violation is caused by exchange of anew boson, the authors propose to measure the magnitudes and CP-violating phases of the coupling constants of this boson to five different vertices in tau decay. This can be accomplished by studying the decay of polarized tau leptons produced at an e{sup +}e{sup {minus}} collider whose beams are polarized. These five coupling constants could be used to construct a future theory of CP violation. If CP is violated in any channel of tau decay, it will imply that there exists a new charged boson other than the W boson responsible for CP violation. It will also imply that CP violation is much more prevalent than the standard theory predicts and this may enable one to understand the preponderance of matter over antimatter in the present universe.

  14. An Investigation of the Physical Properties of Erupting Solar Prominences, Phase II

    Science.gov (United States)

    2014-12-30

    day begins and ends with a calibration set at the geocentric position angle of 0°. Some observing days are given over mostly or entirely to...time variation of the modulation matrix, as they are all taken at the same PAH. Normally this is actually PAG=0 ( geocentric position angle). 4... theory and strategies for use with ProMag data both from the original configuration and from the new configuration. Calibrations in the new

  15. New Pyrazole-Hydrazone Derivatives: X-ray Analysis, Molecular Structure Investigation via Density Functional Theory (DFT) and Their High In-Situ Catecholase Activity.

    Science.gov (United States)

    Karrouchi, Khalid; Yousfi, El Bekkaye; Sebbar, Nada Kheira; Ramli, Youssef; Taoufik, Jamal; Ouzidan, Younes; Ansar, M'hammed; Mabkhot, Yahia N; Ghabbour, Hazem A; Radi, Smaail

    2017-10-25

    The development of low-cost catalytic systems that mimic the activity of tyrosinase enzymes (Catechol oxidase) is of great promise for future biochemistry technologic demands. Herein, we report the synthesis of new biomolecules systems based on hydrazone derivatives containing a pyrazole moiety (L1-L6) with superior catecholase activity. Crystal structures of L1 and L2 biomolecules were determined by X-ray single crystal diffraction (XRD). Optimized geometrical parameters were calculated by density functional theory (DFT) at B3LYP/6-31G (d, p) level and were found to be in good agreement with single crystal XRD data. Copper (II) complexes of the compounds (L1-L6), generated in-situ, were investigated for their catalytic activities towards the oxidation reaction of catechol to ortho-quinone with the atmospheric dioxygen, in an attempt to model the activity of the copper containing enzyme tyrosinase. The studies showed that the activities depend on four parameters: the nature of the ligand, the nature of counter anion, the nature of solvent and the concentration of ligand. The Cu(II)-ligands, given here, present the highest catalytic activity (72.920 μmol·L(-1)·min(-1)) among the catalysts recently reported in the existing literature.

  16. Validity of the three-column theory of thoracolumbar fractures. A biomechanic investigation.

    Science.gov (United States)

    Panjabi, M M; Oxland, T R; Kifune, M; Arand, M; Wen, L; Chen, A

    1995-05-15

    This study validated the three-column theory of fractures by correlating the multidirectional instabilities and the vertebral injuries to each of the three columns, using a biomechanic trauma model. The objective was to validate the three-column theory as applied to the thoracolumbar fractures. The widely used three-column theory of fractures for classification and evaluation was based on retrospective analysis of radiographs. No biomechanic study, using realistic spinal fractures and multidirectional instability measurements, was available. Using 16 fresh cadaveric thoracolumbar human spine specimens, two groups of burst fractures were produced by either simple axial compression or flexion-compression, using a high-speed trauma model. Multidirectional flexibility was measured before and after the trauma, thus quantifying the instability of the burst fracture. Computed tomography scans were taken after the fracture, and a newly developed injury scoring scheme quantified the injuries to the anterior, middle, and posterior columns. Statistical correlations were obtained between the flexibility parameters and injuries to each of the three columns. In the axial compression group, the middle column injury, compared with the other two columns, showed the highest correlations to eight of the nine flexibility parameters (average R2 = 0.77). In the flexion-compression group, again the middle column injury showed the highest correlations to eight of the nine flexibility parameters (average R2 = 0.85). The results of this study supported the three-column theory of the thoracolumbar fractures and bolstered the concept of the middle column being the primary determinant of mechanical stability of this region of the spine.

  17. Expanding protection motivation theory: investigating an application to animal owners and emergency responders in bushfire emergencies

    OpenAIRE

    Westcott, Rachel; Ronan, Kevin; Bambrick, Hilary; Taylor, Melanie

    2017-01-01

    Background Protection Motivation Theory (PMT) was developed by Rogers in 1975, to describe how individuals are motivated to react in a self-protective way towards a perceived health threat. Rogers expected the use of PMT to diversify over time, which has proved true over four decades. The purpose of this paper is to explore how PMT can be used and expanded to inform and improve public safety strategies in natural hazards. As global climate change impacts on the Australian environment, natural...

  18. A fluorescence detected magnetic resonance investigation of the carotenoid triplet states associated with Photosystem II of isolated spinach thylakoid membranes

    CERN Document Server

    Santabarbara, S; Carbonera, D; Heathcote, P

    2005-01-01

    The carotenoid triplet populations associated with the fluorescence emission chlorophyll forms of Photosystem II have been investigated in isolated spinach thylakoid membranes by means of fluorescence detected magnetic resonance in zero field (FDMR). The spectra collected in the 680-690 nm emission range, have been fitted by a global analysis procedure. At least five different carotenoid triplet states coupled to the terminal emitting chlorophyll forms of PS II, peaking at 682 nm, 687 nm and 692 nm, have been characterised. The triplets associated with the outer antenna emission forms, at 682 nm, have zero field splitting parameters D = 0.0385 cm/sup -1/, E = 0.00367 cm/sup -1/; D = 0.0404 cm/sup -1/, E = 0.00379 cm/sup -1/ and D = 0.0386 cm/sup -1/, E = 0.00406 cm/sup -1/ which are very similar to those previously reported for the xanthophylls of the isolated LHC II complex. Therefore the FDMR spectra recorded in this work provide insights into the organisation of the LHC II complex in the unperturbed enviro...

  19. Stigmatizing attitudes towards individuals with anorexia nervosa: an investigation of attribution theory.

    Science.gov (United States)

    Zwickert, Kristy; Rieger, Elizabeth

    2013-01-01

    Guided by Attribution Theory, this study assessed stigmatizing attitudes towards an individual with anorexia nervosa (AN) compared to obesity and skin cancer, and examined the extent to which manipulating a target individual's level of blameworthiness affects levels of stigmatizing attitudes. One hundred and thirty-five female undergraduate students were randomly assigned to one of three conditions. Before and after receiving blameworthy or non-blameworthy information relating to the target's condition, participants completed a series of self-report inventories measuring their emotional reactions, desire for social distance, and causal attributions regarding the target. Participants reported a significantly greater desire for social distance from the target with AN compared to targets with obesity or skin cancer, and yet (contrary to Attribution Theory) attributed less blame to the target with AN. There were significant increases in stigmatization towards targets described as blameworthy relative to targets described as non-blameworthy. The findings provide insight into the elevated levels of stigmatizing attitudes held towards individuals with AN, and the role of Attribution Theory in partially accounting for this stigma.

  20. Cognitive theories of depression. Implications for the investigation of emotional disturbances in childhood and adolescence.

    Science.gov (United States)

    Rulcovius, G; Reinhard, H G

    1990-01-01

    In all important cognitive theories of depression negative patterns of thought or thought processes are seen as being involved in the development and/or signs and symptoms of depressions. Thus Beck (1967, 1976) proceeds on the assumption that individuals with a predisposition to depressive illnesses have, because of earlier experiences, arrived at negative attitudes which, in connection with stress factors, bring about, determine and/or strengthen negative thought processes and depressive signs and symptoms. According to Rehm (1977), depressive people are characterized by a specific, unfavourable self-control style, which, amongst others, goes along with an increased consideration of negative aspects within one's own behaviour and/or within one's self. The attributional models of depression of Abramson, Seligman and Tesdale (1978) and Miller and Norman (1979) that came into being with the further development of Seligman's model of learned helplessness, proceed from the existence of a "depressive attribution style" that is characterized by internal, stable and global attributions for negative events and external, variable and specific attributions for positive events. In the hopelessness theory of depression (a revision of the reformulated helplessness theory by Abramson, Seligman and Teasdale 1978) Abramson, Metalsky and Alloy (1989) assume a (hopelessness) sub-type of depression for which they see the experience of hopelessness (in the sense of their definition) as almost sufficient cause for a coming into being and an unfavourable attribution style simply as a susceptibility factor.(ABSTRACT TRUNCATED AT 250 WORDS)

  1. Some Experimental Investigations on Gas Turbine Cooling Performed with Infrared Thermography at Federico II

    Directory of Open Access Journals (Sweden)

    T. Astarita

    2015-01-01

    Full Text Available This paper reviews some experimental measurements of convective heat transfer coefficient distributions which are connected with the cooling of gas turbines, performed by the authors’ research group at the University of Naples Federico II with infrared thermography. Measurements concern impinging jets, cooling of rotating disks, and gas turbine blades, which are either stationary or rotating. The heated thin foil sensor, associated with the detection of surface temperature by means of infrared thermography, is exploited to accurately measure detailed convective heat transfer coefficient maps. The paper also intends to show how to correctly apply the infrared technique in a variety of gas turbines cooling problems.

  2. Investigating the self-organization of debris flows: theory, modelling, and empirical work

    Science.gov (United States)

    von Elverfeldt, Kirsten; Keiler, Margreth; Elmenreich, Wilfried; Fehárvári, István; Zhevzhyk, Sergii

    2014-05-01

    Here we present the conceptual framework of an interdisciplinary project on the theory, empirics, and modelling of the self-organisation mechanisms within debris flows. Despite the fact that debris flows are causing severe damages in mountainous regions such as the Alps, the process behaviour of debris flows is still not well understood. This is mainly due to the process dynamics of debris flows: Erosion and material entrainment are essential for their destructive power, and because of this destructiveness it is nearly impossible to measure and observe these mechanisms in action. Hence, the interactions between channel bed and debris flow remain largely unknown whilst this knowledge is crucial for the understanding of debris flow behaviour. Furthermore, while these internal parameter interactions are changing during an event, they are at the same time governing the temporal and spatial evolution of a given event. This project aims at answering some of these unknowns by means of bringing theory, empirical work, and modelling of debris flows together. It especially aims at explaining why process types are switching along the flow path during an event, e.g. the change from a debris flow to a hyperconcentrated flow and back. A second focus is the question of why debris flows sometimes exhibit strong erosion and sediment mobilisation during an event and at other times they do not. A promising theoretical framework for the analysis of these observations is that of self-organizing systems, and especially Haken's theory of synergetics. Synergetics is an interdisciplinary theory of open systems that are characterized by many individual, yet interacting parts, resulting in spatio-temporal structures. We hypothesize that debris flows can successfully be analysed within this theoretical framework. In order to test this hypothesis, an innovative modelling approach is chosen in combination with detailed field work. In self-organising systems the interactions of the system

  3. Experimental investigations on mode II fracture of concrete with crushed granite stone fine aggregate replacing sand

    Directory of Open Access Journals (Sweden)

    Kanchi Balaji Rao

    2012-02-01

    Full Text Available With a view to implement sustainability concepts (namely, use of locally available materials and industrial by-products in the concrete construction industry, the possibility of use of crushed stone fine aggregate as replacement to river sand is explored in this paper. Towards this, tests have been carried out on concrete cubes and concrete cylinders. The effect of variation in percentage replacement of river sand with crushed stone fine aggregate on the mechanical properties is studied. In order to popularize the locally available material for the construction of shear critical concrete structures (viz. flat slabs, foundation of heavy structures, the Mode - II fracture behavior of the considered concrete is studied using DCN (Double Central Notched specimens with different notch to depth, (a/w, ratios of 0.3, 0.4, 0.5 and 0.6. For each (a/w ratio five different percentage replacements (viz. 0, 25, 50, 75 and 100% are considered. The study indicates that both cube compressive strength and split tensile strength increases with the increase in percentage replacement up to 50% and then gradually decreases. A similar observation was made with respect to the Mode - II fracture energy also. It is noted that the strengths of concrete even with 100% replacement are higher than the concrete with 0% replacement suggesting that the locally available crushed stone fine aggregate can be considered as an alternative to the river sand.

  4. Investigating Practices in Educational Organizations in Terms of Organisational Justice Theory and Its Effect on the Motivation of Educators

    OpenAIRE

    Süleyman GÖKSOY

    2016-01-01

    Current study investigated educators ‘views about the influences oforganizational justice theory based practices on their motivation. Workinggroup for the qualitative study was composed of 19 educators in differenteducational organizations in Düzce and Zonguldak in 2014-2015 academic year.Data collected through interview forms were analyzed via content anddescriptive analyses. According to results, educators believed they weren’tsufficiently compensated for effort, rewards weren’t adequate an...

  5. Structure and spectroscopic investigations of a bi-dentate N‧-[(4-ethylphenyl)methylidene]-4-hydroxybenzohydrazide and its Co(II), Ni(II), Cu(II) and Cd(II) complexes: Insights relevant to biological properties

    Science.gov (United States)

    Gopal Reddy, N. B.; Krishna, P. Murali; Shantha Kumar, S. S.; Patil, Yogesh P.; Nethaji, Munirathinam

    2017-06-01

    The present paper describes the synthesis of novel ligand, N‧-[(4-ethylphenyl)methylidene]-4-hydroxy benzohydrazide (HL) and its Co(II), Ni(II), Cu(II) and Cd(II) complexes. The ligand (HL) crystallizes in orthorhombic lattice in P212121 space group with a = 7.9941 (7) Å, b = 11.6154 (10) Å, c = 15.2278 (13) Å, α = β = γ = 90°. Spectroscopic data gives the strong evidence that ligand is coordinated through azomethine nitrogen and enolic oxygen with metal ion. The DNA binding studies revealed that the complexes bind to CT-DNA via intercalation/electrostatic interaction. All the targeted compounds showed more pronounced DNA cleavage activity in the presence of H2O2 and also inhibit the growth of in vitro antibacterial activity against Gram-positive and Gram-negative bacteria.

  6. An investigation of exciton behavior in type-II self-assembled GaSb/GaAs quantum dots.

    Science.gov (United States)

    Qiu, Feng; Qiu, Weiyang; Li, Yulian; Wang, Xingjun; Zhang, Yun; Zhou, Xiaohao; Lv, Yingfei; Sun, Yan; Deng, Huiyong; Hu, Shuhong; Dai, Ning; Wang, Chong; Yang, Yu; Zhuang, Qiandong; Hayne, Manus; Krier, A

    2016-02-12

    We report the investigation of exciton dynamics in type-II self-assembled GaSb/GaAs quantum dots. The GaSb/GaAs quantum dots (QDs) were grown using a modified liquid phase epitaxy technique. Statistical size distributions of the uncapped QDs were investigated experimentally by field-emission scanning electron microscopy (SEM) and atomic force microscopy (AFM), and theoretically by an eight-band k  ·  p calculation, which demonstrated a dissolution effect. Furthermore, the low-temperature luminescence spectra of type-II GaSb/GaAs QDs with a thick capping layer exhibit well-resolved emission bands and LO-phonon-assisted transitions in the GaSb wetting layer. However, the luminescence lines quench at temperatures above 250 K, which is attributed to the weak quantum confinement of electrons participating in indirect exciton recombination. It was demonstrated that the room temperature stability of the excitons in type-II GaSb/GaAs QDs could be achieved by growing thin a capping layer, which provides strong quantum confinement in the conduction band and enhances the electron-hole Coulomb interaction, stabilizing the excitons.

  7. Optical investigations and control of spindynamics in Mn doped II-VI quantum dots; Optische Untersuchung und Kontrolle der Spindynamik in Mn dotierten II-VI Quantenpunkten

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Thomas

    2009-05-13

    The present thesis deals with the spin of charge carriers confined in CdSe/ZnSe quantum dots (QDs) closely linked to the polarization of emitted photons. II-VI material systems can be adequately mixed with the B-group element manganese. Such semimagnetic nanostructures offer a number of characteristic optical and electronic features. This is caused by an exchange interaction between the spin of optically excited carriers and the 3d electrons of the Mn ions. Within the framework of this thesis addressing of well defined spin states was realized by optical excitation of charge carriers. The occupation of different spin states was detected by the degree of polarization of the emitted photoluminescence (PL) light. For that purpose different optical methods of time-resolved and time-integrated spectroscopy as well as investigations in magnetic fields were applied. (orig.)

  8. Behavioural investigations into uncertainty perception in service exchanges: Lessons from dual-processing theory

    DEFF Research Database (Denmark)

    Kreye, Melanie

    2015-01-01

    by experience and knowledge. Based on dual-processing theory, this paper proposes an analysis method for assessing both explicit and implicit uncertainty perception depending on the individual’s use of tacit or explicit knowledge. Analysing two industrial case studies of service relationships, this paper...... contributes to the literature in three major areas: First, showing the relative importance of the three uncertainty types in inter-organisational relationships complements the literature as existing approaches tend to focus on one uncertainty type such as environmental uncertainty. Second, the different...

  9. INVESTIGATION OF DRUG RELEASE FROM BIODEGRADABLE PLG MICROSPHERES: EXPERIMENT AND THEORY

    Energy Technology Data Exchange (ETDEWEB)

    ANDREWS, MALCOLM J. [Los Alamos National Laboratory; BERCHANE, NADER S. [Los Alamos National Laboratory; CARSON, KENNETH H. [Los Alamos National Laboratory; RICE-FICHT, ALLISON C. [Los Alamos National Laboratory

    2007-01-30

    Piroxicam containing PLG microspheres having different size distributions were fabricated, and in vitro release kinetics were determined for each preparation. Based on the experimental results, a suitable mathematical theory has been developed that incorporates the effect of microsphere size distribution and polymer degradation on drug release. We show from in vitro release experiments that microsphere size has a significant effect on drug release rate. The initial release rate decreased with an increase in microsphere size. In addition, the release profile changed from first order to concave-upward (sigmoidal) as the system size was increased. The mathematical model gave a good fit to the experimental release data.

  10. A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111)

    DEFF Research Database (Denmark)

    O'Boyle, N.M.; Albrecht, Tim; Murgida, D.H.

    2007-01-01

    We present a density functional theory (DFT) study of an osmium polypyridyl complex adsorbed on Au(111). The osmium polypyridyl complex [Os(bpy)(2)(P0P)Cl](n+) [bpy is 2,2'-bipyridine, P0P is 4,4'-bipyridine, n = 1 for osmium(II), and n = 2 for osmium(III)] is bound to the surface through the fre...

  11. First cyclometallated Pd(II) diselenophosphinate: Synthesis, structural and theoretical investigation

    Science.gov (United States)

    Artem'ev, Alexander V.; Laricheva, Yuliya A.; Samsonenko, Denis G.; Plyusnin, Pavel E.

    2017-11-01

    First cyclometallated PdII diselenophosphinate, namely [(dmba)Pd(Se2PPh2)] (dmba = PhCH2NMe2), has been synthesized in 72% yield by reaction of chloro-bridged dimer, [(dmba)Pd(μ-Cl)]2 (dmba = PhCH2NMe2), with sodium diselenophosphinate, Na[Se2PPh2]. This complex has been characterized by X-ray crystallography (XRD), NMR (1H and 31P), FT-IR, UV-Vis and ESI-MS techniques. The XRD analysis reveals that the Pd atom has a square-planar geometry defined by C and N atoms of the palladacycle as well as by two Se atoms of the chelating [Se2PPh2] ligand. The DFT computations have been performed to explore an electronic structure of the new complex and to explain experimental FT-IR frequencies. Besides, decomposition of the prepared complex has been studied by TGA/DSC.

  12. Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.

    Science.gov (United States)

    Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi

    2017-09-08

    Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

  13. Evaluation of the use of Classical Nucleation Theory for predicting intestinal crystalline precipitation of two weakly basic BSC class II drugs.

    Science.gov (United States)

    Carlert, Sara; Lennernäs, Hans; Abrahamsson, Bertil

    2014-03-12

    The aim of this work was to evaluate an in vitro-in silico approach for prediction of small intestinal crystalline precipitation and drug absorption of two weakly basic model BCS class II drugs, AZD0865 and mebendazole. The crystallization rates were investigated in an in vitro method using simulated gastric and intestinal media, and the result was modeled by using Classical Nucleation Theory (CNT). The effect of varying in vitro parameters (initial drug concentration, rate of mixing gastric and intestinal fluid, stirring and filtration) on the interfacial tension γ, being a key parameter in CNT, was investigated. The initial drug concentration had the most significant effect on γ for both substances tested, although γ is a fundamental parameter independent of concentration according to CNT. In the subsequent in silico prediction of drug absorption, by use of a Compartmental and Transit intestinal model, an empirical approach was used where γ was allowed to vary with simulated small intestinal concentrations. The in silico predictions were compared to published human in vivo plasma drug concentration data for different doses of AZD0865 and dog intestinal drug concentrations, amount precipitated in intestine and plasma concentrations for mebendazole. The results showed that lack of significant crystallization effects on absorption in man of the model drug AZD0865 up to doses of 4 mg/kg could be predicted which was in accordance with in vivo data. Mebendazole intestinal precipitation in canines was also well described by the model, where mean predicted amount precipitated was 136% (range 111-164%) of measured solid amount, and mean predicted intestinal concentration was 94% (range 59-147%) of measured concentration. In conclusion, the in vitro-in silico approach can be used for predictions of absorption effects of crystallization, but the model could benefit from further development work on the theoretical crystallization model and in vitro experimental design

  14. Investigations into Generalization of Constraint-Based Scheduling Theories with Applications to Space Telescope Observation Scheduling

    Science.gov (United States)

    Muscettola, Nicola; Smith, Steven S.

    1996-09-01

    This final report summarizes research performed under NASA contract NCC 2-531 toward generalization of constraint-based scheduling theories and techniques for application to space telescope observation scheduling problems. Our work into theories and techniques for solution of this class of problems has led to the development of the Heuristic Scheduling Testbed System (HSTS), a software system for integrated planning and scheduling. Within HSTS, planning and scheduling are treated as two complementary aspects of the more general process of constructing a feasible set of behaviors of a target system. We have validated the HSTS approach by applying it to the generation of observation schedules for the Hubble Space Telescope. This report summarizes the HSTS framework and its application to the Hubble Space Telescope domain. First, the HSTS software architecture is described, indicating (1) how the structure and dynamics of a system is modeled in HSTS, (2) how schedules are represented at multiple levels of abstraction, and (3) the problem solving machinery that is provided. Next, the specific scheduler developed within this software architecture for detailed management of Hubble Space Telescope operations is presented. Finally, experimental performance results are given that confirm the utility and practicality of the approach.

  15. Investigations into Generalization of Constraint-Based Scheduling Theories with Applications to Space Telescope Observation Scheduling

    Science.gov (United States)

    Muscettola, Nicola; Smith, Steven S.

    1996-01-01

    This final report summarizes research performed under NASA contract NCC 2-531 toward generalization of constraint-based scheduling theories and techniques for application to space telescope observation scheduling problems. Our work into theories and techniques for solution of this class of problems has led to the development of the Heuristic Scheduling Testbed System (HSTS), a software system for integrated planning and scheduling. Within HSTS, planning and scheduling are treated as two complementary aspects of the more general process of constructing a feasible set of behaviors of a target system. We have validated the HSTS approach by applying it to the generation of observation schedules for the Hubble Space Telescope. This report summarizes the HSTS framework and its application to the Hubble Space Telescope domain. First, the HSTS software architecture is described, indicating (1) how the structure and dynamics of a system is modeled in HSTS, (2) how schedules are represented at multiple levels of abstraction, and (3) the problem solving machinery that is provided. Next, the specific scheduler developed within this software architecture for detailed management of Hubble Space Telescope operations is presented. Finally, experimental performance results are given that confirm the utility and practicality of the approach.

  16. Cliometric metatheory: II. Criteria scientists use in theory appraisal and why it is rational to do so.

    Science.gov (United States)

    Meehl, Paul E

    2002-10-01

    Definitive tests of theories are often impossible in the life sciences because auxiliary assumptions are problematic. In the appraisal of competing theories, history of science shows that scientists use various theory characteristics such as aspects of parsimony, the number, qualitative diversity, novelty, and numerical precision of facts derived, number of misderived facts, and reducibility relations to other accepted theories. Statistical arguments are offered to show why, given minimal assumptions about the world and the mind, many of these attributes are expectable correlates of verisimilitude. A statistical composite of these attributes could provide an actuarial basis for theory appraisal (cliometric metatheory).

  17. A path model investigation of neurocognition, theory of mind, social competence, negative symptoms and real-world functioning in schizophrenia.

    Science.gov (United States)

    Couture, Shannon M; Granholm, Eric L; Fish, Scott C

    2011-02-01

    Problems in real-world functioning are pervasive in schizophrenia and much recent effort has been devoted to uncovering factors which contribute to poor functioning. The goal of this study was to examine the role of four such factors: social cognition (theory of mind), neurocognition, negative symptoms, and functional capacity (social competence). 178 individuals with schizophrenia or schizoaffective disorder completed measures of theory of mind, neurocognition, negative symptoms, social competence, and self-reported functioning. Path models sought to determine the relationships among these variables. Theory of mind as indexed by the Hinting Task partially mediated the relationship between neurocognition and social competence, and negative symptoms and social competence demonstrated significant direct paths with self-reported functioning. Study results suggest theory of mind serves as an important mediator in addition to previously investigated social cognitive domains of emotional and social perception. The current study also highlights the need to determine variables which mediate the relationship between functional capacity and real-world functioning. Copyright © 2010 Elsevier B.V. All rights reserved.

  18. Fear and anxiety as separable emotions: an investigation of the revised reinforcement sensitivity theory of personality.

    Science.gov (United States)

    Perkins, Adam M; Kemp, Samantha E; Corr, Philip J

    2007-05-01

    The Gray and McNaughton (2000) theory draws on a wide range of animal data to hypothesize that the emotions of fear and anxiety are separable. The authors tested their hypothesis in two studies. The first study examined associations between scores on questionnaire measures of fear, anxiety, and neuroticism; correlational analysis revealed that fear and anxiety are not interchangeable constructs. The second study examined associations between scores on questionnaire measures of fear/anxiety and performance in a military training setting; regression analysis revealed that fear captured significant variance in performance that was not shared with anxiety. These results imply that hypotheses derived from nonhuman animal data may hold important implications for understanding human emotion and motivation, especially in relation to fear and anxiety.

  19. Investigation into the properties of physical chemistry of methane series by density functional theory

    CERN Document Server

    LuChunHai; Liao Jun Sheng; Sun Ying; WangXiaoLin

    2002-01-01

    The density functional theory method using B3' exchange and Lee-Yang-Parr's correlation function (B3LYP) with 6-31G** basis set were used to study and optimize equilibrium structure and fundamental vibrational frequencies in the equilibrium for CH4, CH3D, CH2D2, CHD3 and CD4. The relative result error from 1.1% to 6.3% were obtained between the calculation and the observation values of fundamental vibrational frequencies. After scaled, the relative result error is between 0.1% and - 2.9%. This method is used to study period properties of methane that some hydrogen atoms are replaced by tritium atoms. Following deuterium or tritium atom number rising in methane, entropy increases, but zero-point vibrational energy, heat capacity and enthalpy reduces

  20. ARTICLE Mechanistic Investigation on the Reaction of O- with CH3CN Using Density Functional Theory

    Science.gov (United States)

    Yu, Feng; Wu, Li-xia; Zhou, Xiao-guo; Liu, Shi-lin

    2010-12-01

    The potential energy profile of the reaction between the atomic oxygen radical anion and acetonitrile has been mapped at the G3MP2B3 level of theory. Geometries of the reactants, products, intermediate complexes, and transition states involved in this reaction have been optimized at the (U)B3LYP/6-31+G(d,p) level, and then their accurate relative energies have been improved using the G3MP2B3 method. The potential energy profile is confirmed via intrinsic reaction coordinate calculations of transition states. Four possible production channels are examined respectively, as H+ transfer, H-atom transfer, H2+ transfer, and bi-molecular nucleophilic substitution (SN2) reaction pathways. Based on present calculations, the H2+ transfer reaction is major among these four channels, which agrees with previous experimental conclusions.

  1. Understanding of Goals, Beliefs, and Desires Predicts Morally Relevant Theory of Mind: A Longitudinal Investigation.

    Science.gov (United States)

    Sodian, Beate; Licata, Maria; Kristen-Antonow, Susanne; Paulus, Markus; Killen, Melanie; Woodward, Amanda

    2016-07-01

    Developmental continuity between infants' understanding of intentional agency (goals, beliefs, and desires) and young children's attributions of moral intentions were studied in a 4-year longitudinal study (N = 77 children). First, goal encoding at the age of 7 months and implicit false belief understanding at 18 months were predictive of children's understanding of an accidental transgressor's moral intentions at the age of 5 years. Second, 24-month-olds' understanding of subjective desires was predictive of children's ability to understand an accidental transgressor's false belief at 5 years. These correlations remained significant when controlling for gender and verbal IQ. These findings support the theory that an early understanding of intentional agency is foundational for moral cognition in childhood. © 2016 The Authors. Child Development © 2016 Society for Research in Child Development, Inc.

  2. Investigating m-Health Acceptance from a Protection Motivation Theory Perspective: Gender and Age Differences.

    Science.gov (United States)

    Guo, Xitong; Han, Xiaocui; Zhang, Xiaofei; Dang, Yuanyuan; Chen, Chun

    2015-08-01

    Mobile health (m-health) services are becoming increasingly important and widely accepted. However, empirical studies on potential users' m-health acceptance behavior remain underexplored. Indeed, m-health adoption is not only a technology acceptance behavior, but also a health-related behavior. Based on the Protection Motivation Theory, this article explores users' m-health adoption behavior from the perspectives of threat appraisal and coping appraisal, and also examines the moderating role of gender and age through a survey of potential users. The survey was conducted among 500 potential m-health service participants. Our results show that threat appraisal and coping appraisal factors influence adoption intention through attitude. It is also found that gender and age play different moderating roles with threat appraisal and coping appraisal factors. Gender and age play different roles between threat appraisal and coping appraisal factors in the acceptance of m-health. Implications for research and practice are discussed.

  3. Research Update: Density functional theory investigation of the interactions of silver nanoclusters with guanine

    Directory of Open Access Journals (Sweden)

    Brandon B. Dale

    2017-05-01

    Full Text Available Bare and guanine-complexed silver clusters Ag n z (n = 2-6; z = 0-2 are examined using density functional theory to elucidate the geometries and binding motifs that are present experimentally. Whereas the neutral systems remain planar in this size range, a 2D-3D transition occurs at Ag 5 + for the cationic system and at Ag 4 2 + for the dicationic system. Neutral silver clusters can bind with nitrogen 3 or with the pi system of the base. However, positively charged clusters interact with nitrogen 7 and the neighboring carbonyl group. Thus, the cationic silver-DNA clusters present experimentally may preferentially interact at these sites.

  4. Quantum efficiency investigations of type-II InAs/GaSb midwave infrared superlattice photodetectors

    Energy Technology Data Exchange (ETDEWEB)

    Giard, E., E-mail: edouard.giard@onera.fr; Ribet-Mohamed, I.; Jaeck, J.; Viale, T.; Haïdar, R. [ONERA, DOTA, Chemin de la Hunière, 91761 Palaiseau Cedex (France); Taalat, R.; Delmas, M.; Rodriguez, J.-B.; Christol, P. [Institut d' Electronique du Sud, UMR-CNRS 5214, Université Montpellier 2, Place Eugène Bataillon, 34095 Montpellier Cedex 5 (France); Steveler, E.; Bardou, N. [Laboratoire de Photonique et de Nanostructures (LPN-CNRS), Route de Nozay, 91460 Marcoussis (France); Boulard, F. [CEA, LETI, MINATEC Campus, 17 Avenue des martyrs, 38054 Grenoble (France)

    2014-07-28

    We present in this paper a comparison between different type-II InAs/GaSb superlattice (T2SL) photodiodes and focal plane array (FPA) in the mid-wavelength infrared domain to understand which phenomenon drives the performances of the T2SL structure in terms of quantum efficiency (QE). Our measurements on test photodiodes suggest low minority carrier diffusion length in the “InAs-rich” design, which penalizes carriers' collection in this structure for low bias voltage and front side illumination. This analysis is completed by a comparison of the experimental data with a fully analytic model, which allows to infer a hole diffusion length shorter than 100 nm. In addition, measurements on a FPA with backside illumination are finally presented. Results show an average QE in the 3–4.7 μm window equal to 42% for U{sub bias} = −0.1 V, 77 K operating temperature and no anti-reflection coating. These measurements, completed by modulation transfer function and noise measurements, reveal that the InAs-rich design, despite a low hole diffusion length, is promising for high performance infrared imaging applications.

  5. Investigating the Apoptosis Ability of Ethylenediamine 8-Hydroxyquinolinato Palladium (II Complex

    Directory of Open Access Journals (Sweden)

    Hassan Mansouri-Torshizi

    2016-09-01

    Full Text Available Purpose: High solubility, low renal toxicity and apoptosis-inducing ability of palladium complexes are the reasons for their synthesis. Methods: In vitro cytotoxic study of previously synthesized [Pd(en(8HQ]NO3 , was carried out on breast cancer MCF-7 cell lines and prostate cancer DU145 cell lines. DNA fragmentation indicative of apoptotic was also evaluated by TUNEL assay on DU145 cell line. Results: FT-IR spectra of final complex confirmed the existence of chelating ligands. The DU145 cells unlike the MCF-7 cells, demonstrated the significant influence of the Pd (II complex. The IC50 values of [Pd(en(8HQ]NO3 and cisplatin on DU145 cells were 27 and 8.3 μM, respectively. Moreover, nearly 38% apoptosis was evident in DU145 cells after treatment with [Pd(en(8HQ]NO3. Conclusion: [Pd(en(8HQ]NO3 has great potential in DNA binding and induction of apoptosis; thus it can be used in the future against prostate cancer.

  6. Synthesis, characterization and electrochemical investigations of mixed-ligand copper(II)-organic supramolecular frameworks

    Science.gov (United States)

    Singh, Sandeep K.; Srivastava, Ashish Kumar; Srivastava, Krishna; Banerjee, Rahul; Prasad, Jagdish

    2017-11-01

    Two mixed-ligand copper(II)-organic coordination compounds with 5,5‧-dimethyl-2,2‧-bipyridine (5,5‧-Me2bpy) as a primary ligand while aliphatic malonate (Hmal) and aromatic 2-hydroxynicotinate (2-OHNA) as secondary ligands, were synthesized. These complexes are formulated as: [Cu(Hmal)(5,5‧-Me2bpy)(H2O)](ClO4) 1 and [Cu2(2-OHNA)2(5,5‧-Me2bpy)2(NO3)](NO3) 2. These two complexes were structurally characterized by single crystal X-ray diffraction analysis. Characterization was further supported by powder X-ray diffraction analysis, elemental analyses, FT-IR, FAB-MASS and TGA, DSC studies. Cyclic voltammetric and UV-visible spectral studies of these two complexes have also been done. The electrochemical studies of complex 1 in DMSO and DMF have shown that this complex undergoes quasi-reversible diffusion-controlled one-electron transfer reaction without any chemical complication while complex 2 in DMSO undergoes quasi-reversible diffusion-controlled one electron transfer reaction, following EC mechanism. The electrochemical behaviour of complex 2 in DMF is complicated probably due to presence of more than one species in solution phase.

  7. Investigations on radiation hardness of DEPFET sensors for the Belle II detector

    Energy Technology Data Exchange (ETDEWEB)

    Ritter, Andreas, E-mail: andreas.ritter@hll.mpg.de [Halbleiterlabor, Max-Planck-Institut für Physik und Max-Planck-Institut für extraterrestrische Physik, Föhringer Ring 6, 80805 München (Germany); Andricek, Ladislav [Halbleiterlabor, Max-Planck-Institut für Physik und Max-Planck-Institut für extraterrestrische Physik, Föhringer Ring 6, 80805 München (Germany); Kleinohl, Tobias [Physikalisches Institut, Universität Bonn, Nussallee 12, 53115 Bonn (Germany); Koffmane, Christian [Halbleiterlabor, Max-Planck-Institut für Physik und Max-Planck-Institut für extraterrestrische Physik, Föhringer Ring 6, 80805 München (Germany); Faculty of Electrical Engineering and Computer Science, Sensor and Actuator Systems, TU Berlin, Einsteinufer 19, 10587 Berlin (Germany); Lütticke, Florian; Marinas, Carlos [Physikalisches Institut, Universität Bonn, Nussallee 12, 53115 Bonn (Germany); Moser, Hans-Günther; Ninkovic, Jelena; Richter, Rainer; Schaller, Gerhard; Schnecke, Martina; Schopper, Florian [Halbleiterlabor, Max-Planck-Institut für Physik und Max-Planck-Institut für extraterrestrische Physik, Föhringer Ring 6, 80805 München (Germany)

    2013-12-01

    In the upgrade of the Belle detector at KEK (Tsukuba, Japan) the two innermost layers of the vertex detector will be realized by a pixel detector (PXD) consisting of DEPFET (DEpleted P-channel Field Effect Transistor) matrices. As the position of the detector will be very close to the beam pipe, it will suffer from intense radiation levels. The main radiation background is the luminosity related 4-fermion final state radiation, which damages the silicon bulk material and the silicon dioxide from the gate contacts. With the dose expected at Belle II, the DEPFET suffers mainly from additional leakage current and increase in noise. In addition, defects in the silicon dioxide change transistor parameters, e.g. the threshold voltage. We will show results on the hardness factor of electrons after a 10 MeV electron irradiation which was performed in the dose and energy range relevant for the PXD. In addition, we present X-ray irradiations of DEPFET equivalent test structures and compare radiation hardness for different oxide parameters in the prototype production.

  8. Investigation of HV/HR-CMOS technology for the ATLAS Phase-II Strip Tracker Upgrade

    Energy Technology Data Exchange (ETDEWEB)

    Fadeyev, V., E-mail: fadeyev@ucsc.edu [Santa Cruz Institute for Particle Physics, University of California, Santa Cruz, CA 95064 (United States); Galloway, Z.; Grabas, H.; Grillo, A.A.; Liang, Z.; Martinez-Mckinney, F.; Seiden, A.; Volk, J. [Santa Cruz Institute for Particle Physics, University of California, Santa Cruz, CA 95064 (United States); Affolder, A.; Buckland, M.; Meng, L. [Department of Physics, University of Liverpool, O. Lodge Laboratory, Oxford Street, Liverpool L69 7ZE (United Kingdom); Arndt, K.; Bortoletto, D.; Huffman, T.; John, J.; McMahon, S.; Nickerson, R.; Phillips, P.; Plackett, R.; Shipsey, I. [Department of Physics, Oxford University, Oxford (United Kingdom); and others

    2016-09-21

    ATLAS has formed strip CMOS project to study the use of CMOS MAPS devices as silicon strip sensors for the Phase-II Strip Tracker Upgrade. This choice of sensors promises several advantages over the conventional baseline design, such as better resolution, less material in the tracking volume, and faster construction speed. At the same time, many design features of the sensors are driven by the requirement of minimizing the impact on the rest of the detector. Hence the target devices feature long pixels which are grouped to form a virtual strip with binary-encoded z position. The key performance aspects are radiation hardness compatibility with HL-LHC environment, as well as extraction of the full hit position with full-reticle readout architecture. To date, several test chips have been submitted using two different CMOS technologies. The AMS 350 nm is a high voltage CMOS process (HV-CMOS), that features the sensor bias of up to 120 V. The TowerJazz 180 nm high resistivity CMOS process (HR-CMOS) uses a high resistivity epitaxial layer to provide the depletion region on top of the substrate. We have evaluated passive pixel performance, and charge collection projections. The results strongly support the radiation tolerance of these devices to radiation dose of the HL-LHC in the strip tracker region. We also describe design features for the next chip submission that are motivated by our technology evaluation.

  9. Investigating the importance of self-theories of intelligence and musicality for students' academic and musical achievement.

    Science.gov (United States)

    Müllensiefen, Daniel; Harrison, Peter; Caprini, Francesco; Fancourt, Amy

    2015-01-01

    Musical abilities and active engagement with music have been shown to be positively associated with many cognitive abilities as well as social skills and academic performance in secondary school students. While there is evidence from intervention studies that musical training can be a cause of these positive relationships, recent findings in the literature have suggested that other factors, such as genetics, family background or personality traits, might also be contributing factors. In addition, there is mounting evidence that self-concepts and beliefs can affect academic performance independently of intellectual ability. Students who believe that intelligence is malleable are more likely to attribute poor academic performances to effort rather than ability, and are more likely to take remedial action to improve their performance. However, it is currently not known whether student's beliefs about the nature of musical talent also influence the development of musical abilities in a similar fashion. Therefore, this study introduces a short self-report measure termed "Musical Self-Theories and Goals," closely modeled on validated measures for self-theories in academic scenarios. Using this measure the study investigates whether musical self-theories are related to students' musical development as indexed by their concurrent musical activities and their performance on a battery of listening tests. We use data from a cross-sectional sample of 313 secondary school students to construct a network model describing the relationships between self-theories and academic as well as musical outcome measures, while also assessing potential effects of intelligence and the Big Five personality dimensions. Results from the network model indicate that self-theories of intelligence and musicality are closely related. In addition, both kinds of self-theories are connected to the students' academic achievement through the personality dimension conscientiousness and academic effort

  10. Investigating the importance of self-theories of intelligence and musicality for students’ academic and musical achievement

    Directory of Open Access Journals (Sweden)

    Daniel eMüllensiefen

    2015-11-01

    Full Text Available Musical abilities and active engagement with music have been shown to be positively associated with many cognitive abilities as well as social skills and academic performance in secondary school students. While there is evidence from intervention studies that musical training can be a cause of these positive relationships, recent findings in the literature have suggested that other factors, such as genetics, family background or personality traits, might also be contributing factors. In addition, there is mounting evidence that self-concepts and beliefs can affect academic performance independently of intellectual ability. Students who believe that intelligence is malleable are more likely to attribute poor academic performances to effort rather than ability, and are more likely to take remedial action to improve their performance. However, it is currently not known whether student’s beliefs about the nature of musical talent also influence the development of musical abilities in a similar fashion. Therefore, this study introduces a short self-report measure termed ‘Musical Self-Theories and Goals’, closely modeled on validated measures for self-theories in academic scenarios. Using this measure the study investigates whether musical self-theories are related to students’ musical development as indexed by their concurrent musical activities and their performance on a battery of listening tests. We use data from a cross-sectional sample of 313 secondary school students to construct a network model describing the relationships between self-theories and academic as well as musical outcome measures, while also assessing potential effects of intelligence and the Big Five personality dimensions. Results from the network model indicate that self-theories of intelligence and musicality are closely related. In addition, both kinds of self-theories are connected to the students’ academic achievement through the personality dimension

  11. Investigation of aerosol effects on shallow marine convection - Lidar measurements during NARVAL-I and NARVAL-II

    Science.gov (United States)

    Groß, Silke; Wirth, Martin; Gutleben, Manuel; Ewald, Florian; Kiemle, Christoph; Kölling, Tobias; Mayer, Bernhard

    2017-04-01

    Clouds and aerosols have a large impact on the Earth's radiation budget by scattering and absorption of solar and terrestrial radiation. Furthermore aerosols can modify cloud properties and distribution. Up to now no sufficient understanding in aerosol-cloud interaction and in climate feedback of clouds is achieved. Especially shallow marine convection in the trade wind regions show large uncertainties in climate feedback. Thus a better understanding of these shallow marine convective clouds and how aerosols affect these clouds, e.g. by changing the cloud properties and distribution, is highly demanded. During NARVAL-I (Next-generation airborne remote-sensing for validation studies) and NARVAL-II a set of active and passive remote sensing instruments, i.e. a cloud radar, an aerosol and water vapor lidar system, microwave radiometer, a hyper spectral imager (NARVAL-II only) and radiation measurements, were installed on the German research aircraft HALO. Measurements were performed out of Barbados over the tropical North-Atlantic region in December 2013 and August 2016 to study shallow trade wind convection as well as its environment in the dry and wet season. While no or only few aerosol layers were observed above the marine boundary layer during the dry season in December 2013, part of the measurement area was influenced by high aerosol load caused by long-range transport of Saharan dust during the NARVAL-II measurements in August 2016. Measurement flights during NARVAL-II were conducted the way that we could probed aerosol influenced regions as well as areas with low aerosol load. Thus the measurements during both campaigns provide the opportunity to investigate if and how the transported aerosol layers change the distribution and formation of the shallow marine convection by altering their properties and environment. In our presentation we will focus on the lidar measurements performed during NARVAL-I and NARVAL-II. We will give an overview of the measurements

  12. Description and mapping of the coral reefs investigated during the Snellius-II Expedition in Indonesia

    NARCIS (Netherlands)

    Duyl, van F.C.

    1991-01-01

    Macrohabitat distribution, zonation and morphology of coral reefs in the Flores Sea region were investigated. Descriptions of reefs and reef maps are presented, based on large area surveys and aerial photographs. Diving equipment, underwater scooter, depth recorder and different methods of aerial

  13. Directional velocity estimation using focusing along the flow direction II: Experimental investigation

    DEFF Research Database (Denmark)

    Jensen, Jørgen Arendt; Bjerngaard, R.

    2003-01-01

    A new method for directional velocity estimation is investigated through a number of flow rig measurements. The method uses beamformation along the flow direction to generate data, where the correct velocity magnitude can directly be estimated from the shift in position of the received consecutiv...

  14. Archaeological Investigations, Navigation Pool II, Upper Mississippi River Basin. Volume 2. Data File

    Science.gov (United States)

    1984-01-01

    the establishment of navigation aids. These charts represent the best appraisal of open river conditions, provide great detail relative to sediments...Archaeological Research Center, Reports of Investigations No. 119. 1982 Archaeological Reconnaissance at Andalusia , Rock Island County, Illinois...mining is not effectively tied o the opening theme - that is, effects to the landscape and NCR Form 44 26 Sep 84 , . . .... .. . . : . : i .:- : i

  15. Expanding protection motivation theory: investigating an application to animal owners and emergency responders in bushfire emergencies.

    Science.gov (United States)

    Westcott, Rachel; Ronan, Kevin; Bambrick, Hilary; Taylor, Melanie

    2017-04-26

    Protection Motivation Theory (PMT) was developed by Rogers in 1975, to describe how individuals are motivated to react in a self-protective way towards a perceived health threat. Rogers expected the use of PMT to diversify over time, which has proved true over four decades. The purpose of this paper is to explore how PMT can be used and expanded to inform and improve public safety strategies in natural hazards. As global climate change impacts on the Australian environment, natural hazards seem to be increasing in scale and frequency, and Emergency Services' public education campaigns have necessarily escalated to keep pace with perceived public threat. Of concern, is that the awareness-preparedness gap in residents' survival plans is narrowing disproportionately slowly compared to the magnitude of resources applied to rectify this trend. Practical applications of adaptable social theory could be used to help resolve this dilemma. PMT has been used to describe human behaviour in individuals, families, and the parent-child unit. It has been applied to floods in Europe and wildfire and earthquake in the United States. This paper seeks to determine if an application of PMT can be useful for achieving other-directed human protection across a novel demographic spectrum in natural hazards, specifically, animal owners and emergency responders in bushfire emergencies. These groups could benefit from such an approach: owners to build and fortify their response- and self-efficacy, and to help translate knowledge into safer behaviour, and responders to gain a better understanding of a diverse demographic with animal ownership as its common denominator, and with whom they will be likely to engage in contemporary natural hazard management. Mutual collaboration between these groups could lead to a synergy of reciprocated response efficacy, and safer, less traumatic outcomes. Emergency services' community education programs have made significant progress over the last decade, but

  16. Difficulties implementing a mental health guideline: an exploratory investigation using psychological theory

    Directory of Open Access Journals (Sweden)

    Eccles Martin P

    2007-03-01

    Full Text Available Abstract Background Evaluations of interventions to improve implementation of guidelines have failed to produce a clear pattern of results favouring a particular method. While implementation depends on clinicians and managers changing a variety of behaviours, psychological theories of behaviour and behaviour change are seldom used to try to understand difficulties in implementation or to develop interventions to overcome them. Objectives This study applied psychological theory to examine explanations for difficulties in implementation. It used a theoretical framework derived from an interdisciplinary consensus exercise to code interviews across 11 theoretical domains. The focus of the study was a National Institute for Health and Clinical Excellence's Schizophrenia guideline recommendation that family intervention should be offered to the families of people with schizophrenia. Methods Participants were recruited from community mental health teams from three United Kingdom National Health Service (NHS Trusts; 20 members (social workers, nurses, team managers, psychologists, and psychiatrists participated. Semi-structured interviews were audio-taped and transcribed. Interview questions were based on the theoretical domains and addressed respondents' knowledge, attitudes and opinions regarding the guideline. Two researchers independently coded the transcript segments from each interview that were related to each theoretical domain. A score of 1 indicated that the transcript segments relating to the domain did not appear to contain description of difficulties in implementation of the family therapy guidelines; similarly a score of 0.5 indicated possible difficulties and a score of 0 indicated definite difficulties. Results Coding respondents' answers to questions related to the three domains 'beliefs about consequences,' 'social/professional role and identity,' and 'motivation' produced the three highest total scores indicating that factors relating

  17. Investigation of social cognitive career theory for minority recruitment in school psychology.

    Science.gov (United States)

    Bocanegra, Joel O; Gubi, Aaron A; Cappaert, Kevin J

    2016-06-01

    School psychology trainers have historically struggled to adequately increase the number of professionals from diverse backgrounds. An increase in diverse providers is important in meeting the needs of a burgeoning racial/ethnic minority student population. Previous research suggests that minority undergraduate psychology students have less knowledge and exposure to school psychology than for counseling and clinical psychology, and that students with greater exposure or knowledge of school psychology reported significantly greater choice intentions for school psychology. The purpose of this study is to test the applicability of the Social Cognitive Career Theory (SCCT; Lent, Brown, & Hackett, 1994) in explaining minority undergraduate psychology students' choice intentions for school psychology. This study is an analysis of existing data and is based on a national sample of 283 minority undergraduate psychology students. All instruments used in this study were found to have internal consistency ranging from .83 to .91. Students' learning experiences, self-efficacy, outcome expectations, and choice intentions for school psychology were evaluated by way of a mediator analysis. Results from a path analysis suggest that outcome expectations mediated the relationship between exposure and choice intentions for school psychology. Implications for minority recruitment practices are discussed. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  18. Modeling the Local Structure of Amorphous Materials: A Density Functional Theory Investigation

    Science.gov (United States)

    Gong, Kai; Ozcelik, Ongun; White, Claire

    Here, we present an iterative methodology alternating between density functional theory (DFT) calculations and pair distribution function (PDF) analysis to uncover the detailed atomic structure of highly amorphous materials. In this methodology, the DFT calculations are used to maintain chemical feasibility of the atomic structure, while the experimentally-driven refinements allow for exploration of the potential energy landscape. Through this iterative process, a final structure is obtained that is not only thermodynamically favorable but also in agreement with experiment data. Previously, we have demonstrated the applicability of similar DFT-PDF iterative methods in metakaolin and amorphous magnesium carbonate. Here, we have modified the methodology and applied it to resolve the atomic structure of ground granulated blast-furnace slag, a highly disordered calcium-magnesium aluminosilicate glassy material. Prior to applying the iterative process, a high temperature molecular dynamics (MD) simulation was used to generate a reasonable starting structure, which was found to be crucial. The iterative methodology outlined here is expected to be readily transferable to other disordered material systems where detailed atomic structures are currently not available. This material is based on work supported by the National Science Foundation under Grant No. 1362039.

  19. Theory of mind and paranoia in schizophrenia: a game theoretical investigation framework.

    Science.gov (United States)

    Chan, Kevin K S; Chen, Eric Y H

    2011-11-01

    INTRODUCTION. Ample evidence already shows that theory of mind (ToM) is impaired in people with schizophrenia. Our aim was to critically review this literature. METHOD. We completed a selected review of the research literature on ToM in schizophrenia. RESULTS. Gaps in ToM research were identified. A specific relationship between impaired ToM and paranoid delusions, although intuitively reasonable from a theoretical basis, has only been demonstrated in a few studies. Psychometric properties of ToM tasks employed in these studies may be a confounding factor in drawing conclusions about the relationship. Because most ToM measures have focused on the third-person perspective, participants are not actively interacting. The tasks fail to capture the cognitive demands faced by individuals in real-life situations, and, in effect, are not a direct measure of ToM. CONCLUSIONS. Potential research areas are discussed. Since game theoretical paradigms require the direct involvement of the first person and situate the participant's interpersonal reasoning within an interactive context, they provide more ecologically valid experimental platforms than conventional questionnaire measures to assess ToM in schizophrenia research.

  20. Contributions of metacognitive and self-regulated learning theories to investigations of calibration of comprehension

    Directory of Open Access Journals (Sweden)

    Stephanie Stolp

    2009-10-01

    Full Text Available In this paper we examine the contributions of metacognitive and self-regulated learning theories to research on students' calibration of comprehension. Historically, cognitive psychologists have studied calibration of comprehension within a purely metacognitive framework, with an emphasis on the role of text and task factors but little consideration of factors of self. There has been a recent trend, however, towards incorporating a social cognitive perspective to the study of calibration of comprehension, with factors of self such as motivation and affect being examined more often. Among the factors of self that have been examined, self-efficacy has played a major role as it may be all but impossible to disentangle its influence on students' calibration of comprehension. Other variables of self that have been examined include ability, familiarity, ego and goal-orientation, goal setting, personality traits and susceptibility to social and cultural influences. Broadening the context in which calibration of comprehension is assessed allows a more complete examination of the rich set of interrelated processes that affect students' performance.

  1. Contributions of Metacognitive and Self-Regulated Learning Theories to Investigations of Calibration of Comprehension

    Directory of Open Access Journals (Sweden)

    Stephanie STOLP

    2009-10-01

    Full Text Available In this paper we examine the contributions of metacognitive and self-regulated learning theories to research on students' calibration of comprehension. Historically, cognitive psychologists have studied calibration of comprehension within a purely metacognitive framework, with an emphasis on the role of text and task factors but little consideration of factors of self. There has been a recent trend, however, towards incorporating a social cognitive perspective to the study of calibration of comprehension, with factors of self such as motivation and affect being examined more often. Among the factors of self that have been examined, self-efficacy has played a major role as it may be all but impossible to disentangle its influence on students' calibration of comprehension. Other variables of self that have been examined include ability, familiarity, ego and goal-orientation, goal setting, personality traits and susceptibility to social and cultural influences. Broadening the context in which calibration of comprehension is assessed allows a more complete examination of the rich set of interrelated processes that affect students' performance.

  2. A Theory of Mind investigation into the appreciation of visual jokes in schizophrenia

    Directory of Open Access Journals (Sweden)

    Owens David

    2005-02-01

    Full Text Available Abstract Background There is evidence that groups of people with schizophrenia have deficits in Theory of Mind (ToM capabilities. Previous studies have found these to be linked to psychotic symptoms (or psychotic symptom severity particularly the presence of delusions and hallucinations. Methods A visual joke ToM paradigm was employed where subjects were asked to describe two types of cartoon images, those of a purely Physical nature and those requiring inferences of mental states for interpretation, and to grade them for humour and difficulty. Twenty individuals with a DSM-lV diagnosis of schizophrenia and 20 healthy matched controls were studied. Severity of current psychopathology was measured using the Krawiecka standardized scale of psychotic symptoms. IQ was estimated using the Ammons and Ammons quick test. Results Individuals with schizophrenia performed significantly worse than controls in both conditions, this difference being most marked in the ToM condition. No relationship was found for poor ToM performance and psychotic positive symptomatology, specifically delusions and hallucinations. Conclusion There was evidence for a compromised ToM capability in the schizophrenia group on this visual joke task. In this instance this could not be linked to particular symptomatology.

  3. A theory of mind investigation into the appreciation of visual jokes in schizophrenia.

    Science.gov (United States)

    Marjoram, Dominic; Tansley, Howard; Miller, Patrick; MacIntyre, Donald; Owens, David G Cunningham; Johnstone, Eve C; Lawrie, Stephen

    2005-02-24

    There is evidence that groups of people with schizophrenia have deficits in Theory of Mind (ToM) capabilities. Previous studies have found these to be linked to psychotic symptoms (or psychotic symptom severity) particularly the presence of delusions and hallucinations. A visual joke ToM paradigm was employed where subjects were asked to describe two types of cartoon images, those of a purely Physical nature and those requiring inferences of mental states for interpretation, and to grade them for humour and difficulty. Twenty individuals with a DSM-lV diagnosis of schizophrenia and 20 healthy matched controls were studied. Severity of current psychopathology was measured using the Krawiecka standardized scale of psychotic symptoms. IQ was estimated using the Ammons and Ammons quick test. Individuals with schizophrenia performed significantly worse than controls in both conditions, this difference being most marked in the ToM condition. No relationship was found for poor ToM performance and psychotic positive symptomatology, specifically delusions and hallucinations. There was evidence for a compromised ToM capability in the schizophrenia group on this visual joke task. In this instance this could not be linked to particular symptomatology.

  4. A preliminary investigation into theory of mind and attributional style in adults with grandiose delusions.

    Science.gov (United States)

    Boyden, Paul; Knowles, Rebecca; Corcoran, Rhiannon; Hamilton, Simon; Rowse, Georgina

    2015-01-01

    A preliminary cognitive model of grandiose delusions has been put forward suggesting that persecutory and grandiose delusions shared distinct, yet overlapping psychological processes. This study aims to test this model and hypothesises that participants experiencing grandiose delusions may demonstrate a theory of mind (ToM) impairment and differences in attributional style compared to a control group. A cross-sectional design compared the performance of 18 individuals with grandiose delusions to a control group of 14 participants with depression. ToM was measured using a non-verbal joke appreciation task and a verbal stories task. Attributional style was measured using the internal, personal and situational attributions questionnaire. Participants experiencing grandiose delusions performed significantly worse on both ToM tasks compared to controls. Furthermore, these participants provided significantly more atypical answers when explaining the joke behind the ToM cartoons. No differences for subjective funniness ratings or attributional style were found. This preliminary study indicated participants experiencing grandiose delusions have ToM impairments which may contribute to the maintenance of this symptom.

  5. A density functional theory investigation of the electronic structure and spin moments of magnetite

    KAUST Repository

    Noh, Junghyun

    2014-08-01

    We present the results of density functional theory (DFT) calculations on magnetite, Fe3O4, which has been recently considered as electrode in the emerging field of organic spintronics. Given the nature of the potential applications, we evaluated the magnetite room-temperature cubic phase in terms of structural, electronic, and magnetic properties. We considered GGA (PBE), GGA + U (PBE + U), and range-separated hybrid (HSE06 and HSE(15%)) functionals. Calculations using HSE06 and HSE(15%) functionals underline the impact that inclusion of exact exchange has on the electronic structure. While the modulation of the band gap with exact exchange has been seen in numerous situations, the dramatic change in the valence band nature and states near the Fermi level has major implications for even a qualitative interpretation of the DFT results. We find that HSE06 leads to highly localized states below the Fermi level while HSE(15%) and PBE + U result in delocalized states around the Fermi level. The significant differences in local magnetic moments and atomic charges indicate that describing room-temperature bulk materials, surfaces and interfaces may require different functionals than their low-temperature counterparts.

  6. Supporting genetics in primary care: investigating how theory can inform professional education.

    Science.gov (United States)

    Wilson, Brenda J; Islam, Rafat; Francis, Jill J; Grimshaw, Jeremy M; Permaul, Joanne A; Allanson, Judith E; Blaine, Sean; Graham, Ian D; Meschino, Wendy S; Ramsay, Craig R; Carroll, June C

    2016-11-01

    Evidence indicates that many barriers exist to the integration of genetic case finding into primary care. We conducted an exploratory study of the determinants of three specific behaviours related to using breast cancer genetics referral guidelines effectively: 'taking a family history', 'making a risk assessment', and 'making a referral decision'. We developed vignettes of primary care consultations with hypothetical patients, representing a wide range of genetic risk for which different referral decisions would be appropriate. We used the Theory of Planned Behavior to develop a survey instrument to capture data on behavioural intention and its predictors (attitude, subjective norm, and perceived behavioural control) for each of the three behaviours and mailed it to a sample of Canadian family physicians. We used correlation and regression analyses to explore the relationships between predictor and dependent variables. The response rate was 96/125 (77%). The predictor variables explained 38-83% of the variance in intention across the three behaviours. Family physicians' intentions were lower for 'making a risk assessment' (perceived as the most difficult) than for the other two behaviours. We illustrate how understanding psychological factors salient to behaviour can be used to tailor professional educational interventions; for example, considering the approach of behavioural rehearsal to improve confidence in skills (perceived behavioural control), or vicarious reinforcement as where participants are sceptical that genetics is consistent with their role (subjective norm).

  7. Empirical extension of the interpersonal theory of suicide: Investigating the role of interpersonal hopelessness.

    Science.gov (United States)

    Tucker, Raymond P; Hagan, Christopher R; Hill, Ryan M; Slish, Meredith L; Bagge, Courtney L; Joiner, Thomas E; Wingate, LaRicka R

    2018-01-01

    The Interpersonal Theory of Suicide posits that hopelessness about thwarted belongingness and perceived burdensomeness is an important risk factor for the desire for suicide and suicide risk. Past research has indicated that general feelings of hopelessness interact with the constructs of thwarted belongingness and perceived burdensomeness to predict suicide ideation. However, no research has explicitly tested whether hopelessness specific to the interpersonal constructs of thwarted belongingness and perceived burdensomeness predicts suicide ideation and suicide risk. Participants in the current study (N = 173) were undergraduate students oversampled for history of suicide ideation, planning for suicide, and suicide attempt(s). Participants completed study measures online, including a new measure of hopelessness about thwarted belongingness and perceived burdensomeness. Results indicated that a three-way interaction of thwarted belongingness, perceived burdensomeness, and hopelessness about these interpersonal constructs, but not general hopelessness, predicted unique variance of suicide ideation and suicide risk. Results suggest that hopelessness about thwarted belongingness and perceived burdensomeness may be an important target for reducing suicidal desire. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Electrochemistry of Anilines. II. Oxidation to Dications, Electrochemical and uv/vis Spectroelectrochemical Investigation.

    Science.gov (United States)

    1984-01-06

    the products of bulk electrolyses . We did not investigate the oxidation of Id in this second wave because of the reason mentioned above. THE OVERALL...further oxidation) and 6a) are reacting fast. BULK ELECTROLYSES WITH la - lc The bulk electrolysis experiments with 1c have already’ teen described...reacts chemically, and we find products of this reac’tion after bulk electrolysis. if we electrolyse lb at -𔃻.45 V, the solutioni turns from

  9. Measuring Lifestyle and Attachment: An Empirical Investigation Linking Individual Psychology and Attachment Theory

    Science.gov (United States)

    Peluso, Paul R.; Peluso, Jennifer P.; Buckner, Janine P.; Kern, Roy M.; Curlette, William

    2009-01-01

    P. R. Peluso, J. P. Peluso, J. F. White, and R. M. Kern (2004) reviewed the theoretical constructs underlying the similarities between lifestyle and attachment style. Specifically, they suggested that the individual psychology construct of lifestyle (or style of life) and attachment style should be empirically investigated. The present research…

  10. An Investigation of Mobile Learning Readiness in Higher Education Based on the Theory of Planned Behavior

    Science.gov (United States)

    Cheon, Jongpil; Lee, Sangno; Crooks, Steven M.; Song, Jaeki

    2012-01-01

    This study investigated the current state of college students' perceptions toward mobile learning in higher education. Mobile learning is a new form of learning utilizing the unique capabilities of mobile devices. Although mobile devices are ubiquitous on college campuses, student readiness for mobile learning has yet to be fully explored in the…

  11. Personal food systems of male collegiate football players: a grounded theory investigation.

    Science.gov (United States)

    Long, Doug; Perry, Christina; Unruh, Scott A; Lewis, Nancy; Stanek-Krogstrand, Kaye

    2011-01-01

    Factors that affect food choices include the physical and social environments, quality, quantity, perceived healthfulness, and convenience. The personal food choice process was defined as the procedures used by athletes for making food choices, including the weighing and balancing of activities of daily life, physical well-being, convenience, monetary resources, and social relationships. To develop a theoretical model explaining the personal food choice processes of collegiate football players. Qualitative study. National Collegiate Athletic Association Division II football program. Fifteen football players were purposefully sampled to represent various positions, years of athletic eligibility, and ethnic backgrounds. For text data collection, we used predetermined, open-ended questions. Data were analyzed using the constant comparison method. The athletes' words were used to label and describe their interactions and experiences with the food choice process. Member checks and an external audit were conducted by a qualitative methodologist and a nutrition specialist, and the findings were triangulated with the current literature to ensure trustworthiness of the text data. Time was the core category and yielded a cyclic graphic of a theoretical model for the food choice system. Planning hydration, macronutrient strategies, snacks, and healthful food choices emerged as themes. The athletes planned meals and snacks around their academic and athletic schedules while attempting to consume foods identified as healthful. Healthful foods were generally lower in fat but high in preferred macronutrients. High-protein foods were the players' primary goal; carbohydrate consumption was secondary. The athletes had established plans to maintain hydration. Professionals may use these findings to implement educational programs on food choices for football players.

  12. Personal Food Systems of Male Collegiate Football Players: A Grounded Theory Investigation

    Science.gov (United States)

    Long, Doug; Perry, Christina; Unruh, Scott A.; Lewis, Nancy; Stanek-Krogstrand, Kaye

    2011-01-01

    Context: Factors that affect food choices include the physical and social environments, quality, quantity, perceived healthfulness, and convenience. The personal food choice process was defined as the procedures used by athletes for making food choices, including the weighing and balancing of activities of daily life, physical well-being, convenience, monetary resources, and social relationships. Objective: To develop a theoretical model explaining the personal food choice processes of collegiate football players. Design: Qualitative study. Setting: National Collegiate Athletic Association Division II football program. Patients or Other Participants: Fifteen football players were purposefully sampled to represent various positions, years of athletic eligibility, and ethnic backgrounds. Data Collection and Analysis: For text data collection, we used predetermined, open-ended questions. Data were analyzed using the constant comparison method. The athletes' words were used to label and describe their interactions and experiences with the food choice process. Member checks and an external audit were conducted by a qualitative methodologist and a nutrition specialist, and the findings were triangulated with the current literature to ensure trustworthiness of the text data. Results: Time was the core category and yielded a cyclic graphic of a theoretical model for the food choice system. Planning hydration, macronutrient strategies, snacks, and healthful food choices emerged as themes. Conclusions: The athletes planned meals and snacks around their academic and athletic schedules while attempting to consume foods identified as healthful. Healthful foods were generally lower in fat but high in preferred macronutrients. High-protein foods were the players' primary goal; carbohydrate consumption was secondary. The athletes had established plans to maintain hydration. Professionals may use these findings to implement educational programs on food choices for football players

  13. Ausubel's Theory of Learning and its Application to Introductory Science Part II--Primary Science: An Ausubelian View.

    Science.gov (United States)

    McClelland, J. A. G.

    1982-01-01

    In part 1 (SE 532 193) an outline of Ausubel's learning theory was given. The application of the theory to elementary school science is addressed in this part, clarifying what elementary science means and indicating how it relates to what may be expected to be already known by elementary school children. (Author/JN)

  14. Investigations in silicate glasses. I. Radiation damage. II. Optical nonlinearity. [Gamma rays and electrons

    Energy Technology Data Exchange (ETDEWEB)

    Moran, M.J.

    1976-11-15

    The investigation of two poorly understood but technologically important physical properties of silicate glasses and related materials is described. The use of Electron Paramagnetic Resonance to investigate the nature of radiation-induced damage in glasses exposed to a variety of high-energy radiation sources is discussed first. Second, the measurement of the nonlinear index of refraction coefficient in a variety of optical materials related to the design of high-power laser systems is described. The radiation damage investigations rely heavily on the comparison of experimental results for different experimental situations. The comparison of EPR lineshapes, absolute spin densities and power saturation behavior is used to probe a variety of microscopic and macroscopic aspects of radiation damage in glasses. Comparison of radiation damage associated with exposure to gamma rays and fast neutrons (and combinations thereof) are interpreted in terms of the microscopic damage mechanisms which are expected to be associated with the specific radiations. Comparison of radiation damage behavior in different types of glasses is also interpreted in terms of the behavior expected for the specific materials. The body of data which is generated is found to be internally self-consistent and is also generally consistent with the radiation damage behavior expected for specific situations. A new and versatile technique for measuring the nonlinear index of refraction coefficient, n/sub 2/, in optical materials is described. The technique utilizes a 1 ns pulsed neodymium-glass laser system and time-resolved interferometry to determine the ratio of the coefficient n/sub 2/ of sample materials to the n/sub 2/ of CS/sub 2/. This method avoids some of the complications associated with performing absolute measurements of n/sub 2/ and allows the use of a relatively simple experimental technique. The measurements determine the nonlinear index ratios of the samples with an accuracy of about

  15. MX Siting Investigation Geotechnical Evaluation Conterminous United States. Volume II. Intermediate Screening.

    Science.gov (United States)

    1977-12-21

    C). O I -P EUo NATBUNaa. IMn. FN-TR-I 7 9 Midland TEXAS I West Gulf Coastal .- * ""’-"* Plain section Del Rio San Antonio MEXICO SnAt L aaredo Corpus ... Cristi -’ 1 SUITABLE ROCK COASTAL PLAIN CANDIDATE SITING PROVINCE MI SITING INVESTIGATION OEPAlTMENI OF THE AIR FORCE - SASOJ11 "M, I -[ ON N FN-TR...EXCLUSIONS IGRAPHIC cc SPECI F IC NATIONAL TOPOGRAPHIC S I TING MAP SERIES CIEI INDEX NAME NUMBER STATE 4kp ’z . AREA Corpus

  16. Serotonin and Dopamine Gene Variation and Theory of Mind Decoding Accuracy in Major Depression: A Preliminary Investigation.

    Directory of Open Access Journals (Sweden)

    Arielle Y Zahavi

    Full Text Available Theory of mind-the ability to decode and reason about others' mental states-is a universal human skill and forms the basis of social cognition. Theory of mind accuracy is impaired in clinical conditions evidencing social impairment, including major depressive disorder. The current study is a preliminary investigation of the association of polymorphisms of the serotonin transporter (SLC6A4, dopamine transporter (DAT1, dopamine receptor D4 (DRD4, and catechol-O-methyl transferase (COMT genes with theory of mind decoding in a sample of adults with major depression. Ninety-six young adults (38 depressed, 58 non-depressed completed the 'Reading the Mind in the Eyes task' and a non-mentalistic control task. Genetic associations were only found for the depressed group. Specifically, superior accuracy in decoding mental states of a positive valence was seen in those homozygous for the long allele of the serotonin transporter gene, 9-allele carriers of DAT1, and long-allele carriers of DRD4. In contrast, superior accuracy in decoding mental states of a negative valence was seen in short-allele carriers of the serotonin transporter gene and 10/10 homozygotes of DAT1. Results are discussed in terms of their implications for integrating social cognitive and neurobiological models of etiology in major depression.

  17. Serotonin and Dopamine Gene Variation and Theory of Mind Decoding Accuracy in Major Depression: A Preliminary Investigation

    Science.gov (United States)

    Zahavi, Arielle Y.; Sabbagh, Mark A.; Washburn, Dustin; Mazurka, Raegan; Bagby, R. Michael; Strauss, John; Kennedy, James L.; Ravindran, Arun; Harkness, Kate L.

    2016-01-01

    Theory of mind–the ability to decode and reason about others’ mental states–is a universal human skill and forms the basis of social cognition. Theory of mind accuracy is impaired in clinical conditions evidencing social impairment, including major depressive disorder. The current study is a preliminary investigation of the association of polymorphisms of the serotonin transporter (SLC6A4), dopamine transporter (DAT1), dopamine receptor D4 (DRD4), and catechol-O-methyl transferase (COMT) genes with theory of mind decoding in a sample of adults with major depression. Ninety-six young adults (38 depressed, 58 non-depressed) completed the ‘Reading the Mind in the Eyes task’ and a non-mentalistic control task. Genetic associations were only found for the depressed group. Specifically, superior accuracy in decoding mental states of a positive valence was seen in those homozygous for the long allele of the serotonin transporter gene, 9-allele carriers of DAT1, and long-allele carriers of DRD4. In contrast, superior accuracy in decoding mental states of a negative valence was seen in short-allele carriers of the serotonin transporter gene and 10/10 homozygotes of DAT1. Results are discussed in terms of their implications for integrating social cognitive and neurobiological models of etiology in major depression. PMID:26974654

  18. Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

    DEFF Research Database (Denmark)

    Hubert, Mickaël; Hedegård, Erik D.; Jensen, Hans Jørgen Aa

    2016-01-01

    -srDFT for a selected benchmark set of electronic excitations of organic molecules, covering the most common types of organic chromophores. This investigation confirms the expectation that the MC-srDFT method is accurate for a broad range of excitations and comparable to accurate wave function methods such as CASPT2......Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn-Sham density-functional methods (KS-DFT) fulfill this aim in some cases, they become...... and double excitations have been promising, it is nevertheless important that the accuracy of MC-srDFT is at least comparable to the best KS-DFT methods also for organic molecules that are typically of single-reference character. In this paper we therefore systematically investigate the performance of MC...

  19. A Net of Friends: Investigating Friendship by Integrating Attachment Theory and Social Network Analysis.

    Science.gov (United States)

    Gillath, Omri; Karantzas, Gery C; Selcuk, Emre

    2017-11-01

    The current article focuses on attachment style-an individual difference widely studied in the field of close relationships-and its application to the study of social networks. Specifically, we investigated whether attachment style predicts perception and management of social networks. In Study 1, we examined the associations of attachment style with perceptions of network tie strength and multiplexity. In Studies 2a and 2b, we investigated the association between attachment style and network management skills (initiating, maintaining, and dissolving ties) and whether network management skills mediated the associations of attachment style with network tie strength and multiplexity. In Study 3, experimentally enhancing attachment security made people more likely to initiate and less likely to dissolve social ties (for the latter, especially among those high on avoidance or anxiety). As for maintenance, security priming also increased maintenance; however, mainly among people high on attachment anxiety or low on attachment avoidance.

  20. Structural Investigation of Zn(II) Insertion in Bayerite, an Aluminum Hydroxide

    DEFF Research Database (Denmark)

    Pushparaj, Suraj Shiv Charan; Jensen, Nicholai Daugaard; Forano, Claude

    2016-01-01

    Bayerite was treated under hydrothermal conditions (120, 130, 140, and 150 °C) in order to prepare a series of layered double hydroxides (LDHs) with an ideal composition of ZnAl4(OH)12(SO4)0.5nH2O (ZnAl4-LDHs). These products were investigated by both bulk techniques (PXRD, TEM, and elemental...... analysis) and atomic level techniques (1H and 27Al solid state NMR, IR and Raman spectroscopy) to gain a detailed insight into the structure of ZnAl4-LDHs and sample composition. Four structural models (one stoichiometric and three different defect models) were investigated by Rietveld refinement...... of the PXRD data. These were assessed using the information obtained from other characterization techniques, which favored the ideal (non-defect) structural model for ZnAl4-LDH, as e.g. 27Al MAS NMR showed that excess Al was present as amorphous bayerite (Al(OH)3) and pseudoboehmite (AlOOH). Moreover...

  1. Investigating the appropriateness of the theory of organisational knowledge creation as a management model for practice-led research

    Directory of Open Access Journals (Sweden)

    Ian R. Marley

    2012-11-01

    Full Text Available This article explores ways in which current practice of conducting multipractitioner practiceled research projects in the creative disciplines (Graphic Design, History of Art and Creative Writing at the North-West University, Potchefstroom Campus, may benefit from the application of a specific managerial theory which focuses on knowledge creation. To this end, the concepts propounded in the theory of organisational knowledge creation, as conceptualised by Nonaka and colleagues, are investigated and a number of compatible and complementary aspects shared by this theory and practice-led research are highlighted. Guiding this article was the argument that the conceptualisation of knowledge as a subjective and socially constructed phenomenon is central to both this theory and research mode. Furthermore, I argue that an integration of tacit and explicit knowledge provides for a holistic view of knowledge that would not be possible if one were to view knowledge in reductively scientific terms. Consequently, the transdisciplinary practice-based research project, Transgressions and boundaries of the page is analysed in terms of the socialisation, externalisation, combination and internalisation(SECI knowledge conversion modes, which are the driving force, facilitating the move from tacit to explicit knowledge by means of social interaction. The aim of the Transgressions and boundaries of the page project was to create an exhibition of artists’ books, which would form the beginning of a knowledge creation cycle. Forty artists were invited to create artists’ books for exhibitions held in Stellenbosch, Potchefstroom and Johannesburg in 2010. Those artists involved were selected from various fields of arts as well as related fields. It is concluded that the utilisation of knowledge management in multipractitioner practice-led research projects such as this one, within the creative disciplines at the North-West University, Potchefstroom Campus, will

  2. Application of Protection Motivation Theory to Investigate Sustainable Waste Management Behaviors

    Directory of Open Access Journals (Sweden)

    Piyapong Janmaimool

    2017-06-01

    Full Text Available The aim of this study is to explain individuals’ engagement in sustainable waste management behaviors (SWMBs based on the application of protection motivation theory (PMT. SWMBs include waste avoidance, green purchasing, reuse and recycle, and waste disposal behaviors. Considering the amount of solid waste generation per capita per day during the past 10 years, the statistical records from the Bangkok Metropolitan Administration (BMA illustrate the increasing trend of solid waste generation from 1.18 kg per capita per day in 2005 to 1.28 kg per capita per day 2015. Many scholars have asserted that human beings should alter their behaviors to successfully reduce their environmental impact. Several environmental problems (e.g., air pollution, water pollution, and odors caused by waste disposal are consequences of human behaviors; therefore, citizens’ engagement in SWMBs should be widely promoted. This study applies PMT to explore how individuals’ SWMBs are influenced by their perceived threats caused by environmental contamination from waste disposal and their perceived coping capability. The Bangkok metropolitan area was selected as a case study because it has faced serious waste management problems, caused by increasing amounts of solid waste over the last ten years. Questionnaire surveys were administered to 193 public and private office workers residing in the city of Bangkok. Multiple linear regression analyses were performed to justify the effects of individual threat appraisal and coping appraisal on SWMB engagement. The results illustrated that respondents’ self-efficacy could explain all types of SWMBs. On the contrary, response efficacy was not a significant predictor of all behaviors. People’s perceived severity of adverse consequences caused by pollutants could significantly explain their waste disposal and reuse and recycle behaviors, and the perceived probability of being impacted by pollutants could explain only reuse and

  3. Theory of scientific investigation by Hempel and a case of Semmelweis.

    Science.gov (United States)

    Raza, Syed Ahsan

    2017-01-01

    Carl Gustav Hempel brought our attention to 19 th century Hungarian physician Ignaz Semmelweis and his investigations in "systematic discovery" of solution to a "scientific problem." The historical account of Semmelweis provided an impetus for Hempel to ponder upon the role of "induction" in "scientific inquiry." By considering various conjectures, Hempel examined through this case, how a hypothesis once proposed is tested and rejected on the basis of test implication. Somewhere around this account lies the lesson for family practitioners of modern age in how to fight age-old-dogmatic beliefs with simple answers, but the ones that require appreciation from larger academia.

  4. NMR investigation of dynamic processes in complexes of nickel(II) and zinc(II) with iminodiacetate, n-methyliminodiacetate and n-ethyliminodiacetate

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, M.R.

    1985-11-01

    Analysis of oxygen-17 bulk water relaxation rates with an aqueous solution of 1:1 Ni(II):ida reveals that two rate-limiting processes are involved with solvent exchange. Analysis of carbon-13 longitudinal relaxation rates of the bis-ligand complexes with zinc(II) are used to determine molecular tumbling rates and methyl rotation rates. The carbon-13 transverse relaxation rates for the carbons in the bis-ligand complex with Ni(II) are adequately fitted to the Solomon-Bloembergen equation. Three carboxylate carbon peaks are seen with the /sup 13/C spectrum of the 1:2 Ni(II):ida complex, which coalesce into a single peak above about 360 K. The mechanism and rate of ligand exchange are determined for the complexes Zn(II)L/sub 2//sup -2/ (L = mida, eida) in aqueous solution by total lineshape analysis of the proton spectrum at 500 MHz.

  5. Adaptive Disturbance Tracking Theory with State Estimation and State Feedback for Region II Control of Large Wind Turbines

    Science.gov (United States)

    Balas, Mark J.; Thapa Magar, Kaman S.; Frost, Susan A.

    2013-01-01

    A theory called Adaptive Disturbance Tracking Control (ADTC) is introduced and used to track the Tip Speed Ratio (TSR) of 5 MW Horizontal Axis Wind Turbine (HAWT). Since ADTC theory requires wind speed information, a wind disturbance generator model is combined with lower order plant model to estimate the wind speed as well as partial states of the wind turbine. In this paper, we present a proof of stability and convergence of ADTC theory with lower order estimator and show that the state feedback can be adaptive.

  6. Saturn's icy satellites investigated by Cassini-VIMS. II. Results at the end of nominal mission

    Science.gov (United States)

    Filacchione, G.; Capaccioni, F.; Clark, R.N.; Cuzzi, J.N.; Cruikshank, D.P.; Coradini, A.; Cerroni, P.; Nicholson, P.D.; McCord, T.B.; Brown, R.H.; Buratti, B.J.; Tosi, F.; Nelson, R.M.; Jaumann, R.; Stephan, K.

    2010-01-01

    We report the detailed analysis of the spectrophotometric properties of Saturn's icy satellites as derived by full-disk observations obtained by visual and infrared mapping spectrometer (VIMS) experiment aboard Cassini. In this paper, we have extended the coverage until the end of the Cassini's nominal mission (June 1st 2008), while a previous paper (Filacchione, G., and 28 colleagues [2007]. Icarus 186, 259-290, hereby referred to as Paper I) reported the preliminary results of this study. During the four years of nominal mission, VIMS has observed the entire population of Saturn's icy satellites allowing us to make a comparative analysis of the VIS-NIR spectral properties of the major satellites (Mimas, Enceladus, Tethys, Dione, Rhea, Hyperion, Iapetus) and irregular moons (Atlas, Prometheus, Pandora, Janus, Epimetheus, Telesto, Calypso, Phoebe). The results we discuss here are derived from the entire dataset available at June 2008 which consists of 1417 full-disk observations acquired from a variety of distances and inclinations from the equatorial plane, with different phase angles and hemispheric coverage. The most important spectrophotometric indicators (as defined in Paper I: I/F continua at 0.55 ??m, 1.822 ??m and 3.547 ??m, visible spectral slopes, water and carbon dioxide bands depths and positions) are calculated for each observation in order to investigate the disk-integrated composition of the satellites, the distribution of water ice respect to "contaminants" abundances and typical regolith grain properties. These quantities vary from the almost pure water ice surfaces of Enceladus and Calypso to the organic and carbon dioxide rich Hyperion, Iapetus and Phoebe. Janus visible colors are intermediate between these two classes having a slightly positive spectral slope. These results could help to decipher the origins and evolutionary history of the minor moons of the Saturn's system. We introduce a polar representation of the spectrophotometric

  7. Structural and functional investigations of biological catalysts for optimization of solar-driven H II production systems

    Science.gov (United States)

    King, Paul W.; Svedruzic, Drazenka; Cohen, Jordi; Schulten, Klaus; Seibert, Michael; Ghirardi, Maria L.

    2006-08-01

    Research efforts to develop efficient systems for H II production encompass a variety of biological and chemical approaches. For solar-driven H II production we are investigating an approach that integrates biological catalysts, the [FeFe] hydrogenases, with a photoelectrochemical cell as a novel bio-hybrid system. Structurally the [FeFe] hydrogenases consist of an iron-sulfur catalytic site that in some instances is electronically wired to accessory iron-sulfur clusters proposed to function in electron transfer. The inherent structural complexity of most examples of these enzymes is compensated by characteristics desired for bio-hybrid systems (i.e., low activation energy, high catalytic activity and solubility) with the benefit of utilizing abundant, less costly non-precious metals. Redesign and modification of [FeFe] hydrogenases is being undertaken to reduce complexity and to optimize structural properties for various integration strategies. The least complex examples of [FeFe] hydrogenase are found in the species of photosynthetic green algae and are being studied as design models for investigating the effects of structural minimization on substrate transfer, catalytic activity and oxygen sensitivity. Redesigning hydrogenases for effective use in bio-hybrid systems requires a detailed understanding of the relationship between structure and catalysis. To achieve better mechanistic understanding of [FeFe] hydrogenases both structural and dynamic models are being used to identify potential substrate transfer mechanisms which are tested in an experimental system. Here we report on recent progress of our investigations in the areas of [FeFe] hydrogenase overexpression, minimization and biochemical characterization.

  8. Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xKxFeO3

    Energy Technology Data Exchange (ETDEWEB)

    Ritzmann, Andrew M.; Dieterich, Johannes M.; Carter, Emily A.

    2016-07-27

    Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion–electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-x K x FeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

  9. Limbic tract anomalies in pediatric myelomeningocele and Chiari II malformation: anatomic correlations with memory and learning--initial investigation.

    Science.gov (United States)

    Vachha, Behroze; Adams, Richard C; Rollins, Nancy K

    2006-07-01

    To prospectively determine anomalies of limbic tracts and to describe the relationship between these anomalies, seen on diffusion-tensor magnetic resonance (MR) and fiber tract (FT) reconstruction images, and learning and memory in children with myelomeningocele (MM) and Chiari II malformation. The investigation was HIPAA compliant and approved by institutional review boards; informed consent was obtained. In seven male and six female patients (aged 6 months to 16 years) with MM and Chiari II malformation, diffusion-tensor imaging and FT reconstruction were performed. FT reconstruction was generated with fractional anisotropy continuous tracking algorithm and manually drawn regions of interest. Limbic tract abnormalities were assessed on FT reconstruction images by an experienced pediatric neuroradiologist blinded to results of cognitive testing. Nine patients met criteria for memory and learning testing by a trained cognitive neuroscientist blinded to MR results. Exact Wilcoxon rank sum test was used to compare performance with learning and memory tasks in two groups. Eleven of 13 patients had defects within fornices and/or cingulum; three patients had aberrant fibers of cingulum. In nine patients, six had deficits in general memory; four, in learning; and four, in both. Atresia or hypoplasia of crura and body of fornices was noted in six patients with memory deficits and four patients with learning deficits. Five of six patients with memory deficits and three of four with learning deficits had hypoplasia or atresia of cingulum. Exact Wilcoxon rank sum test demonstrated significantly poorer performance for nonverbal immediate recall tasks in patients with anomalies of the fornix compared with those without (P = .04, exact two-tailed test). Diffusion-tensor and FT reconstruction images revealed that limbic fiber abnormalities were common in patients with MM and Chiari II malformation. Nonverbal immediate recall task performance appeared to be related to

  10. Experimental and theoretical investigations on Pd(II) host-guest compound: Deciphering the structural and electronic features of a potential bioactive complex

    Science.gov (United States)

    Sreejith, S. S.; Mohan, Nithya; Prathapachandra Kurup, M. R.

    2017-10-01

    A Pd(II) complex from N,N‧-bis(2-hydroxy-3-ethoxybenzylidene)butane-1,4-diamine salen-type ligand has been synthesized and characterised using single crystal XRD analysis, elemental analysis, IR and UV-Vis spectroscopic methods. Thermal profile of the compound is investigated using TG-DTG-DSC method. The quantification of intermolecular interactions and surface morphology has been done using Hirshfeld surface study mapped using various functions like dnorm, shape index and curvedness. ESP analysis is done to visualize the electrophilic and nucleophilic regions in the complex. Geometry optimization of the structure is done using DFT at B3LYP/def2-TZVP level of theory. Frontier orbital analysis reveals the kinetical stability and chemical inertness of the complex. A detailed charge distribution analysis is done using different analytical methods like Mulliken, Löwdin, NPA and AIM methods. Further bond order analysis and topological analysis are also done. Finally the bioactivity of the titled complex is checked using molecular docking method on both DNA and protein.

  11. Investigation of the strontium (Sr(II)) adsorption of an alginate microsphere as a low-cost adsorbent for removal and recovery from seawater.

    Science.gov (United States)

    Hong, Hye-Jin; Ryu, Jungho; Park, In-Su; Ryu, Taegong; Chung, Kang-Sup; Kim, Byuong-Gyu

    2016-01-01

    In this paper, we investigated alginate microspheres as a low-cost adsorbent for strontium (Sr(II)) removal and recovery from seawater. Alginate microspheres have demonstrated a superior adsorption capacity for Sr(II) ions (≈110 mg/g). A Freundlich isotherm model fits well with the Sr(II) adsorption of an alginate microsphere. The mechanism of Sr(II) adsorption is inferred as an ion exchange reaction with Ca(II) ions. The effects of the solution pH and co-existing ions in seawater are also investigated. Except for a pH of 1-2, Sr(II) adsorption capacity is not affected by pH. However, increasing the seawater concentration of metal cations seriously decreases Sr(II) uptake. In particular, highly concentrated (15,000 mg/L) Na(I) ions significantly interfere with Sr(II) adsorption. Sr(II) desorption was performed using 0.1 M HCl and CaCl2. Both regenerants show an excellent desorption efficiency, but the FTIR spectrum reveals that the chemical structure of the microsphere is destroyed after repeated use of HCl. Conversely, CaCl2 successfully desorbed Sr(II) without damage, and the Sr(II) adsorption capacity does not decrease after three repeated uses. The alginate microsphere was also applied to the adsorption of Sr(II) in a real seawater medium. Because of inhibition by co-existing ions, the Sr(II) adsorption capacity was decreased and the adsorption rate was retarded compared with D.I. water. Although the Sr(II) adsorption capacity was decreased, the alginate microsphere still exhibited 17.8 mg/g of Sr(II) uptake in the seawater medium. Considering its excellent Sr(II) uptake in seawater and its reusability, an alginate microsphere is an appropriate cost-effective adsorbent for the removal and recovery of Sr(II) from seawater. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Synthesis, Magneto-Spectral, Electrochemical, Thermal Characterization and Antimicrobial Investigations of Some Nickel(II) Complexes of Hydrazones of Isoniazid

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, Surendra [The University of the South Pacific, Suva (Fiji); Agarwal, Ram K. [Lajpat Rai Postgraduate College, Ghaziabad (India)

    2009-12-15

    The synthesis of a novel series of nickel(II) complexes with new ligands derived from hydrazones of isoniazid have been reported in present work. The complexes have general compositions [Ni(L){sub 2}X{sub 2}] or [Ni(L){sub 3}](ClO{sub 4}){sub 2} {L = N-isonicotinamido-furfuraldimine (INH-FFL), N-isonicotinamido-3',4',5'-trimethoxybenzaldimine (INH-TMB) or N-isonicotinamido-cinnamalidene (INH-CIN) and X = Cl"-, NO_3 "-, NCS"- or CH_3COO"-}. The ligands hydrazones behave as neutral bidentates (N and O donor) through the carbonyl oxygen and azomethine nitrogen. The new complexes with octahedral geometry have been characterized by elemental analysis, molecular weight determinations, magnetic susceptibility/moment, thermogravimetric, electrochemical and spectroscopic studies viz. infrared and electronic spectra. On the basis of conductivity measurements in nitrobenzene (PhNO{sub 2}) solution the [Ni(L){sub 2}X{sub 2}] and [Ni(L){sub 3}](ClO{sub 4}){sub 2} complexes have been found to be non-electrolytes and 1:2 electrolytes, respectively. Thermal properties have also been investigated, which support the geometry of the complexes. Antibacterial and antifungal properties of nickel(II) complexes and few standard drugs have also been examined and it has been observed that the complexes have moderate antibacterial activities.

  13. Investigation of contributing factors to extremely severe traffic crashes using survival theory.

    Science.gov (United States)

    Xu, Chengcheng; Bao, Jie; Liu, Pan; Wang, Wei

    2017-08-30

    This study aimed to investigate the contributing factors to serious casualty crashes in China. Crashes with deaths greater than 10 people are defined as serious casualty crashes in China. The serious casualty crash data were collected from 2009 to 2014. The random forest analysis was first conducted to select the candidate variables that affect the risks of serious casualty crashes. The Bayesian random parameters accelerated failure time (AFT) model was then developed to link the probability of the serious casualty crash with road geometric conditions, pavement conditions, environmental characteristics, collision characteristics, vehicle conditions, and driver characteristics. The AFT model estimation results indicate that overload driving, country road, northwest china region, turnover crash, private car, snowy or icy road surface and sight distance conditions have significant fixed effects on the likelihood of serious casualty crashes. In addition to these fixed-parameter variables, freeway, clear weather conditions, coach drivers, and upgrade horizontal curve affect the likelihood of serious casualty crashes with varying magnitude across observations. One of the important findings is that the serious casualty crash likelihood does not always decrease with an increase in the driving experience (number of years driven). Before the inflection point of 7 years, the serious casualty crash likelihood increases as the driving experience grows. The results of this study can help to develop effective countermeasures and policy initiatives for the prevention of serious casualty crashes.

  14. Reactors, Weapons, X-Rays, and Solar Panels: Using SCOT, Technological Frame, Epistemic Culture, and Actor Network Theory to Investigate Technology

    Science.gov (United States)

    Sovacool, Benjamin K.

    2006-01-01

    The article explores how four different theories have been used to investigate technology. It highlights the worth and limitations of each theory and argues that an eclectic, ever-evolving approach to the study of technology is warranted. (Contains 1 table.)

  15. The Influence of Injection Pockets on the Performance of Tilting-Pad Thrust Bearings - Part II: Comparison Between Theory and Experiment

    DEFF Research Database (Denmark)

    Heinrichson, Niels; Fuerst, Axel; Santos, Ilmar

    2007-01-01

    This is Part II of a two-part series of papers describing the effects of high-pressure injection pockets on the operating conditions of tilting-pad thrust bearings. The paper has two main objectives. One is an experimental investigation of the influence of an oil injection pocket on the pressure...

  16. Mechanistic Investigations of C-H Activations on Silica-Supported Co(ii) Sites in Catalytic Propane Dehydrogenation.

    Science.gov (United States)

    Estes, Deven P

    2017-04-26

    Catalytic reactions involving C-H bond activations are central to the chemical industry. One such example, alkane dehydrogenation, has recently become very important due to shortfalls in propene production and a large supply of cheap propane. However, current technologies are inefficient and have only moderate selectivity. In order to understand how to improve currently used catalysts, we must know more about the mechanism by which propane is dehydrogenated. We show here that Co(ii) sites on silica are good catalysts for the dehydrogenation of propane, having high activity and selectivity that is reasonably stable over the course of 10 h. Mechanistic investigations of this catalyst show that the main activation mechanism is most likely C-H activation by 1,2 addition.

  17. Comparative analysis of 10 small molecules binding to carbonic anhydrase II by different investigators using Biacore technology.

    Science.gov (United States)

    Papalia, Giuseppe A; Leavitt, Stephanie; Bynum, Maggie A; Katsamba, Phinikoula S; Wilton, Rosemarie; Qiu, Huawei; Steukers, Mieke; Wang, Siming; Bindu, Lakshman; Phogat, Sanjay; Giannetti, Anthony M; Ryan, Thomas E; Pudlak, Victoria A; Matusiewicz, Katarzyna; Michelson, Klaus M; Nowakowski, Agnes; Pham-Baginski, Anh; Brooks, Jonathan; Tieman, Bryan C; Bruce, Barry D; Vaughn, Michael; Baksh, Michael; Cho, Yun Hee; Wit, Mieke De; Smets, Alexandra; Vandersmissen, Johan; Michiels, Lieve; Myszka, David G

    2006-12-01

    In this benchmark study, 26 investigators were asked to characterize the kinetics and affinities of 10 sulfonamide inhibitors binding to the enzyme carbonic anhydrase II using Biacore optical biosensors. A majority of the participants collected data that could be fit to a 1:1 interaction model, but a subset of the data sets obtained from some instruments were of poor quality. The experimental errors in the k(a), k(d), and K(D) parameters determined for each of the compounds averaged 34, 24, and 37%, respectively. As expected, the greatest variation in the reported constants was observed for compounds with exceptionally weak affinity and/or fast association rates. The binding constants determined using the biosensor correlated well with solution-based titration calorimetry measurements. The results of this study provide insight into the challenges, as well as the level of experimental variation, that one would expect to observe when using Biacore technology for small molecule analyses.

  18. Potential drug – nanosensor conjugates: Raman, infrared absorption, surface – enhanced Raman, and density functional theory investigations of indolic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pięta, Ewa, E-mail: Ewa.Pieta@ifj.edu.pl [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Paluszkiewicz, Czesława [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland); Oćwieja, Magdalena [J. Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, PL-30239 Krakow (Poland); Kwiatek, Wojciech M. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Krakow (Poland)

    2017-05-15

    Highlights: • Molecular fragments involved in the adsorption process were determined. • Formation of hydrogen bonds with the negatively charged gold substrates was observed. • Indole moiety strongly interacts with gold nanosensors. • The synthesized sensors are characterized by high stability and reproducibility. • Chemical mechanism plays a crucial role in the enhancement of the Raman signal. - Abstract: An extremely important aspect of planning cancer treatment is not only the drug efficiency but also a number of challenges associated with the side effects and control of this process. That is why it is worth paying attention to the promising potential of the gold nanoparticles combined with a compound treated as a potential drug. This work presents Raman (RS), infrared absorption (IR) and surface–enhanced Raman scattering (SERS) spectroscopic investigations of N–acetyl–5–methoxytryptamine (melatonin) and α–methyl–DL–tryptophan, regarding as anti breast cancer agents. The experimental spectroscopic analysis was supported by the quantum-chemical calculations based on the B3LYP hybrid density functional theory (DFT) at the B3LYP 6–311G(d,p) level of theory. The studied compounds were adsorbed onto two colloidal gold nanosensors synthesized by a chemical reduction method using sodium borohydride (SB) and trisodium citrate (TC), respectively. Its morphology characteristics were obtained using transmission electron microscopy (TEM). It has been suggested that the NH moiety from the aromatic ring, a well-known proton donor, causes the formation of hydrogen bonds with the negatively charged gold surface.

  19. Potential drug - nanosensor conjugates: Raman, infrared absorption, surface - enhanced Raman, and density functional theory investigations of indolic molecules

    Science.gov (United States)

    Pięta, Ewa; Paluszkiewicz, Czesława; Oćwieja, Magdalena; Kwiatek, Wojciech M.

    2017-05-01

    An extremely important aspect of planning cancer treatment is not only the drug efficiency but also a number of challenges associated with the side effects and control of this process. That is why it is worth paying attention to the promising potential of the gold nanoparticles combined with a compound treated as a potential drug. This work presents Raman (RS), infrared absorption (IR) and surface-enhanced Raman scattering (SERS) spectroscopic investigations of N-acetyl-5-methoxytryptamine (melatonin) and α-methyl-DL-tryptophan, regarding as anti breast cancer agents. The experimental spectroscopic analysis was supported by the quantum-chemical calculations based on the B3LYP hybrid density functional theory (DFT) at the B3LYP 6-311G(d,p) level of theory. The studied compounds were adsorbed onto two colloidal gold nanosensors synthesized by a chemical reduction method using sodium borohydride (SB) and trisodium citrate (TC), respectively. Its morphology characteristics were obtained using transmission electron microscopy (TEM). It has been suggested that the NH moiety from the aromatic ring, a well-known proton donor, causes the formation of hydrogen bonds with the negatively charged gold surface.

  20. Confirmatory factor analysis of the Beck Depression Inventory-II in patients with advanced cancer: A theory-driven approach.

    Science.gov (United States)

    Tobias, Kristen G; Lehrfeld, Jonathan; Rosenfeld, Barry; Pessin, Hayley; Breitbart, William

    2017-08-24

    The diagnosis and treatment of depression are complicated by the presence of a serious medical illness, such as cancer. The role of inflammation in the pathophysiology of depression remains unknown; however, the symptom cluster of sickness behavior is more clearly related to inflammation. Symptom clusters may provide the specificity needed to improve treatment outcomes. The purpose of this study is to use confirmatory factor analysis to examine the construct of sickness behavior in patients with advanced cancer using the Beck Depression Inventory-II (BDI-II). Patients (N = 167) were recruited from chemotherapy clinics and the Department of Psychiatry at Memorial Sloan Kettering Cancer Center. Symptoms were a priori delineated using the factor labels sickness behavior and negative affectivity (two-factor model), and affective, cognitive, and sickness behavior (three-factor model). These data were also fit for a more traditional model using affective, cognitive, and somatic factors. The mean total BDI-II score was 14.74 (SD = 8.52; range = 1-46). Fit statistics for all models were good, but the novel three-factor model with sickness behavior provided the best fit: χ2(186) = 273.624; p factor models provide support for the unique construct of sickness behavior in patients with advanced cancer. High factor correlations with the BDI-II and other measures of distress were observed, which raises questions about theoretically distinct, but related, constructs.

  1. Response to Discussion of "Investigation of Oxide Bifilms in Investment Cast Superalloy IN100 Part I and II"

    Science.gov (United States)

    Kaplan, M. A.; Fuchs, G. E.

    2017-10-01

    In his most recent letter (Campbell in Met Trans A, 2017), Professor Campbell provides additional comments on Kaplan and Fuchs papers "Oxides Bifilms in Superalloy: IN100, Parts I and II (Met Trans A 47A:2346-2361, 2016; Met Trans A 47A:2362-2375, 2016) and on their response to his initial comments (Met Trans A 47A:3806-3809, 2016). In this recent submission, Campbell provides some very interesting thoughts on why bifilms were not observed by Kaplan and Fuchs and creates a new theory for the formation of defects referred to as bifilms. However, Campbell again provides no evidence to substantiate the presence of bifilms in Ni-base superalloys or his newly theorized mechanism. The vast majority of Campbell's comments are based solely on the re-interpretation of the photomicrographs and the data reported in the literature, including those presented by Kaplan and Fuchs (Met Trans A 47A:2346-2361, 2016; Met Trans A 47A:2362-2375, 2016). Campbell claims that bifilms are present throughout Ni-base superalloys, even though no one else has reported the presence of bifilms in Ni-base superalloys. In re-interpreting the data and images, Campbell ignores the extensive surface characterization results reported by Kaplan and Fuchs (Met Trans A 47A:2346-2361, 2016; Met Trans A 47A:2362-2375, 2016) that clearly indicate that there are no oxide films or bifilms on the fracture surfaces examined. Please note that this discussion of Campbell's most recent letter will be limited to Ni-base superalloys, since that is the subject of the research reported by Kaplan and Fuchs.

  2. Time-dependent density-functional-theory investigation of the collisions of protons and α particles with uracil and adenine

    Science.gov (United States)

    Covington, Cody; Hartig, Kara; Russakoff, Arthur; Kulpins, Ryan; Varga, Kálmán

    2017-05-01

    Time-dependent density-functional theory was employed to study the effects of proton and α -particle radiation on uracil and adenine. This method has the advantage of treating nuclear motion and electronic motion simultaneously, allowing for the study of electronic excitation, charge transfer, ionization, and nuclear motion. Particle energies were surveyed in the range of 15-500 keV for protons and 100-2000 keV for α particles in conjunction with impact points both on and off carbon bonds in order to investigate the electron and nuclear dynamics of irradiated molecules and the form and quantity of transferred energy. The stopping power, energy transferred, and ionization were found, and the relationship between incident particle energy and electron density of the target molecule was characterized for proton and α -particle radiation incident on adenine and uracil.

  3. An investigation of the mechanism underlying teacher aggression: Testing I3theory and the General Aggression Model.

    Science.gov (United States)

    Montuoro, Paul; Mainhard, Tim

    2017-12-01

    Considerable research has investigated the deleterious effects of teachers responding aggressively to students who misbehave, but the mechanism underlying this dysfunctional behaviour remains unknown. This study investigated whether the mechanism underlying teacher aggression follows I 3 theory or General Aggression Model (GAM) metatheory of human aggression. I 3 theory explains exceptional, catastrophic events of human aggression, whereas the GAM explains common human aggression behaviours. A total of 249 Australian teachers participated in this study, including 142 primary school teachers (Mdn [age] = 35-39 years; Mdn [years teaching] = 10-14 years; 84% female) and 107 secondary school teachers (Mdn [age] = 45-49 years; Mdn [years teaching] = 15-19 years; 65% female). Participants completed four online self-report questionnaires, which assessed caregiving responsiveness, trait self-control, misbehaviour provocation, and teacher aggression. Analyses revealed that the GAM most accurately captures the mechanism underlying teacher aggression, with lower caregiving responsiveness appearing to indirectly lead to teacher aggression via higher misbehaviour provocation and lower trait self-control in serial, controlling for gender, age, years teaching, and current role (primary, secondary). This study indicates that teacher aggression proceeds from 'the person in the situation'. Specifically, lower caregiving responsiveness appears to negatively shape a teacher's affective, cognitive, and arousal states, which influence how they perceive and interpret student misbehaviour. These internal states, in turn, appear to negatively influence appraisal and decision processes, leading to immediate appraisal and impulsive actions. These results raise the possibility that teacher aggression is a form of countertransference. © 2017 The British Psychological Society.

  4. Index theory in spaces of noncompact manifolds II: A stable homotopy version of the Atiyah-Singer index theorem

    OpenAIRE

    Ebert, Johannes

    2016-01-01

    We formulate and prove a generalization of the Atiyah-Singer family index theorem in the context of the theory of spaces of manifolds \\`a la Madsen, Tillmann, Weiss, Galatius and Randal-Williams. Our results are for Dirac-type operators linear over arbitrary $C^*$-algebras.

  5. Gravity from Poincare Gauge Theory of the Fundamental Particles. II : Equations of Motion for Test Bodies and Various Limits

    OpenAIRE

    Kenji, HAYASHI; Takeshi, SHIRAFUJI; Institute of Physics, University of Tokyo; Physics Department, Saitama University

    1980-01-01

    We study the equations of motion for test bodies and various limits in Poincare gauge theory with linear and quadratic Lagrangians. The classical equations of motion are derived both for spin-1/2 particles and for macroscopic test bodies. It is also shown that various limits can be taken, including General Relativity and New General Relativity.

  6. Peripherally and non-peripherally tetra-benzothiazole substituted metal-free zinc (II) and lead (II) phthalocyanines: Synthesis, characterization, and investigation of photophysical and photochemical properties

    Science.gov (United States)

    Demirbaş, Ümit; Göl, Cem; Barut, Burak; Bayrak, Rıza; Durmuş, Mahmut; Kantekin, Halit; Değirmencioğlu, İsmail

    2017-02-01

    In this study, novel phthalonitrile compounds bearing 2-methylbenzo[d]thiazol-5-yloxy groups (4 and 5) and their peripherally and non-peripherally tetra-substituted metal-free (6 and 7), zinc (II) (8 and 9), and lead (II) (10 and 11) phthalocyanine derivatives were synthesized and characterized for the first time. These novel compounds showed extremely good solubility in most common organic solvents. The novel phthalocyanine compounds presented excellent results from photophysical and photochemical examinations in DMF solution. Especially, the singlet oxygen quantum yield (ΦΔ) values of the substituted zinc (II) phthalocyanines indicate that these compounds have significant potential as photosensitizers in cancer treatment by the photodynamic therapy (PDT) technique. The fluorescence quenching behaviour of these novel phthalocyanine compounds by 1,4-benzoquinone (BQ) was also examined in DMF solution.

  7. Tetra- and octa-[4-(2-hydroxyethyl)phenoxy bearing novel metal-free and zinc(II) phthalocyanines: Synthesis, characterization and investigation of photophysicochemical properties

    Energy Technology Data Exchange (ETDEWEB)

    Köksoy, Baybars [Marmara University, Department of Chemistry, 34722 Kadıköy, Istanbul (Turkey); Durmuş, Mahmut [Gebze Technical University, Department of Chemistry, 41400 Gebze, Kocaeli (Turkey); Bulut, Mustafa, E-mail: mbulut@marmara.edu.tr [Marmara University, Department of Chemistry, 34722 Kadıköy, Istanbul (Turkey)

    2015-05-15

    In this study, four novel phthalonitriles (1–4) and their corresponding metal-free (5–8) and zinc(II) phthalocyanine derivatives (9–12) bearing 4-(hydroxyethyl)phenoxy groups were synthesized. These novel compounds were characterized by IR, elemental analyses, {sup 1}H-NMR, UV–vis, and MALDI-TOF spectral data. Furthermore, photophysical (fluorescence quantum yields and lifetimes) and photochemical properties (singlet oxygen generation and photodegradation quantum yields) of these phthalocyanines were investigated in dimethylsulfoxide. The studied zinc(II) phthalocyanines generated highly singlet oxygen which is very important for the photodynamic therapy (PDT) of cancer. The fluorescence quenching behaviour of the newly synthesized phthalocyanine compounds were also investigated using 1,4-benzoquinone. - Highlights: • Octa and tetra 4-(hydroxyethyl)phenoxy substituted metal-free and zinc(II) phthalocyanines. • Study of photophysicochemical properties of eight new phthalocyanines. • Highly singlet oxygen generation for novel zinc(II) phthalocyanine photosensitizers.

  8. Design And Verification of Controllers for Coupled Bunch Instabilities Using Optimal Control Theory And Numerical Simulation: Predictions for PEP II

    Energy Technology Data Exchange (ETDEWEB)

    Hindi, Haitham; Prabhakar, Shyam; Fox, John D.; Linscott, Ivan; Teytelman, Dmitri; /SLAC

    2011-08-31

    We present a technique for the design and verification of efficient bunch-by-bunch controllers for damping longitudinal multibunch instabilities. The controllers attempt to optimize the use of available feedback amplifier power - one of the most expensive components of a feedback system - and define the limits of the closed loop system performance. Our design technique alternates between analytic computation of single bunch optimal controllers and verification on a multibunch numerical simulator. The simulator uses PEP-II parameters and identifies unstable coupled bunch modes, their growth rates and their damping rates with feedback. The results from the simulator are shown to be in reasonable agreement with analytical calculations based on the single bunch model. The technique is then used to evaluate the performance of a variety of controllers proposed for PEP-II.

  9. Binuclear copper(II) complexes with N4O3 coordinating heptadentate ligand: synthesis, structure, magnetic properties, density-functional theory study, and catecholase activity.

    Science.gov (United States)

    Banerjee, Atanu; Sarkar, Sumana; Chopra, Deepak; Colacio, Enrique; Rajak, Kajal Krishna

    2008-05-19

    The N4O3 coordinating heptadentate ligand afforded binuclear complex [Cu 2(H 2L)(mu-OH)](ClO4)2 (1) and [Cu2(L)(H2O)2]PF6 (2). In complex 1, two copper ions are held together by mu-phenoxo and mu-hydroxo bridges, whereas in complex 2, the copper centers are connected only by a mu-phenoxo bridge. In 1, both the Cu(II) centers have square pyramidal geometry (tau=0.01-0.205), whereas in the case of 2, one Cu(II) center has square pyramidal (tau=0.2517) and other one has square based pyramidal distorted trigonal bipyramidal (tau=0.54) geometry. Complexes 1 and 2 show an strong intramolecular and very weak antiferromagnetic interaction, respectively. Density-functional theory calculations were performed to establish the magneto structural correlation between the two paramagnetic copper(II) centers. Both of the complexes display a couple of one-electron reductive responses near -0.80 and -1.10 V. The complexes show significant catalytic activity at pH 8.5 on the oxidation of 3,5-di- tert-butylcatechol (3,5-DTBC) to 3,5-di- tert-butylquinone (3,5-DTBQ), and the activity measured in terms of kcat=29-37 h(-1).

  10. A superstring field theory for supergravity

    Science.gov (United States)

    Reid-Edwards, R. A.; Riccombeni, D. A.

    2017-09-01

    A covariant closed superstring field theory, equivalent to classical tendimensional Type II supergravity, is presented. The defining conformal field theory is the ambitwistor string worldsheet theory of Mason and Skinner. This theory is known to reproduce the scattering amplitudes of Cachazo, He and Yuan in which the scattering equations play an important role and the string field theory naturally incorporates these results. We investigate the operator formalism description of the ambitwsitor string and propose an action for the string field theory of the bosonic and supersymmetric theories. The correct linearised gauge symmetries and spacetime actions are explicitly reproduced and evidence is given that the action is correct to all orders. The focus is on the NeveuSchwarz sector and the explicit description of tree level perturbation theory about flat spacetime. Application of the string field theory to general supergravity backgrounds and the inclusion of the Ramond sector are briefly discussed.

  11. Non-enzymatic glucose sensing properties of MoO3 nanorods: experimental and density functional theory investigations

    Science.gov (United States)

    Sharma, Maneesha; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

    2017-11-01

    We report the growth of monoclinic MoO3 nanorods by a simple and highly reproducible hydrothermal method. Structural and morphological studies provide significant insights about the phase and crystalline structure of the synthesized samples. Further, the non-enzymatic glucose sensing properties were investigated and the MoO3 nanorods exhibited a sensitivity of 15.4 µA µM‑1 cm‑2 in the 5–175 µM linear range. Also, a quick response time of 8 s towards glucose molecules was observed, exhibiting an excellent electrochemical activity. We have also performed density functional theory (DFT) simulations to qualitatively support our experimental observations by investigating the interactions and charge-transfer mechanism of glucose on MoO3. There is a strong interaction between glucose and the MoO3 surface due to charge transfer from a bonded O atom of glucose to a Mo atom of MoO3 resulting in a strong hybridization between the p orbital of O and d orbital of Mo. Thus, the MoO3 nanorod-based electrodes are found to be good glucose sensing materials for practical industrial applications.

  12. Investigation of timing effects in modified composite quadrupolar echo pulse sequences by mean of average Hamiltonian theory

    Science.gov (United States)

    Mananga, Eugene Stephane

    2018-01-01

    The utility of the average Hamiltonian theory and its antecedent the Magnus expansion is presented. We assessed the concept of convergence of the Magnus expansion in quadrupolar spectroscopy of spin-1 via the square of the magnitude of the average Hamiltonian. We investigated this approach for two specific modified composite pulse sequences: COM-Im and COM-IVm. It is demonstrated that the size of the square of the magnitude of zero order average Hamiltonian obtained on the appropriated basis is a viable approach to study the convergence of the Magnus expansion. The approach turns to be efficient in studying pulse sequences in general and can be very useful to investigate coherent averaging in the development of high resolution NMR technique in solids. This approach allows comparing theoretically the two modified composite pulse sequences COM-Im and COM-IVm. We also compare theoretically the current modified composite sequences (COM-Im and COM-IVm) to the recently published modified composite pulse sequences (MCOM-I, MCOM-IV, MCOM-I_d, MCOM-IV_d).

  13. Investigating the role of unified theory of acceptance and use of technology (UTAUT in internet banking adoption context

    Directory of Open Access Journals (Sweden)

    Samar Rahi

    2018-03-01

    Full Text Available Several studies have made known that internet banking (IB implementation is not only advanta-geous for banks, but also by perception and experience of IB users. Therefore, little is known about factors propelling user’s intention to adopt internet banking in Pakistan. Thus, the purpose of this research is to investigate the role of unified theory of acceptance and use of technology (UTAUT in internet banking adoption context. A quantitative approach based survey was conducted to col-lect the data from 398 internet banking users. For statistical analysis structural equation model (SEM approach was used. The result of this study indicates that, UTAUT model provided a good theoretical foundation in technology adoption investigation. Findings confirmed that all four predic-tors (performance expectancy, effort expectancy, social influence and facilitating condition were significant and had significant amount of variance in predicting user’s intention to adopt internet banking. Additionally, the IPMA test revealed that performance expectancy was the most important factor among all other variables to predict user’s intention towards adoption of internet banking. Lastly, managerial implications, limitations and future recommendations are discussed.

  14. Investigation of protein-ligand and protein-protein interactions in type II non-ribosomal peptide synthetases

    OpenAIRE

    Jaremko, Matt J.

    2017-01-01

    Non-ribosomal peptide synthetases (NRPSs) are responsible for the biosynthesis of many pharmaceutically relavant compounds. Type II NRPSs are an emerging subfamily of NRPSs that form hybrid pathways with type I fatty acid synthases (FAS), polyketide synthases (PKS), type I NRPSs, or others. The type II NRPSs commonly contain tailoring enzymes that generate unique substrate modifications, such as dehydrogenations and halogenation. Unlike type I NRPSs, the type II systems consists of standalone...

  15. Investigation of the inhibitory properties of some phenolic standards and bee products against human carbonic anhydrase I and II.

    Science.gov (United States)

    Aygul, Imdat; Yaylaci Karahalil, Fatma; Supuran, Claudiu T

    2016-01-01

    Polyphenols are important secondary products of plants with the potential to inhibit carbonic anhydrases. The aim of this study was to investigate the inhibition effects of various phenolic standards, honey, propolis, and pollen species on human carbonic anhydrase I and II. The inhibition values (IC50) of the phenolics (gallic acid, protocatechuic acid, quercetin, catechin, tannic acid, and chrysin) ranged from 0.009 to 0.32 μg/mL, tannic acid emerging as the best inhibitor. The inhibition values of three different types of honey, heather, rhododendron, and chestnut ranged between 2.32 and 25.10 μg/mL, the chestnut honeys exhibiting the best inhibition. The ethanolic extracts of pollen and propolis exhibited good inhibitory properties, with IC50 values between 0.486 and 3.320 μg/mL. In order to evaluate the phenolic composition of bee products, phenolic profiles and total phenolic contents (TFC) were also measured. The inhibition ranking among the natural products studied was phenolic standards > propolis > pollen > honeys, and inhibition was related to TFC.

  16. Binding affinities of Schiff base Fe(II) complex with BSA and calf-thymus DNA: Spectroscopic investigations and molecular docking analysis

    Science.gov (United States)

    Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Kundu, Arjama; Mahapatra, Ambikesh

    2016-09-01

    The binding interaction of a synthesized Schiff base Fe(II) complex with biological macromolecules viz., bovine serum albumin (BSA) and calf thymus(ct)-DNA have been investigated using different spectroscopic techniques coupled with viscosity measurements at physiological pH and 298 K. Regular amendments in emission intensities of BSA upon the action of the complex indicate significant interaction between them, and the binding interaction have been characterized by Stern Volmer plots and thermodynamic binding parameters. On the basis of this quenching technique one binding site with binding constant (Kb = (7.6 ± 0.21) × 105) between complex and protein have been obtained at 298 K. Time-resolved fluorescence studies have also been encountered to understand the mechanism of quenching induced by the complex. Binding affinities of the complex to the fluorophores of BSA namely tryptophan (Trp) and tyrosine (Tyr) have been judged by synchronous fluorescence studies. Secondary structural changes of BSA rooted by the complex has been revealed by CD spectra. On the other hand, hypochromicity of absorption spectra of the complex with the addition of ct-DNA and the gradual reduction in emission intensities of ethidium bromide bound ct-DNA in presence of the complex indicate noticeable interaction between ct-DNA and the complex with the binding constant (4.2 ± 0.11) × 106 M- 1. Life-time measurements have been studied to determine the relative amplitude of binding of the complex to ct-DNA base pairs. Mode of binding interaction of the complex with ct-DNA has been deciphered by viscosity measurements. CD spectra have also been used to understand the changes in ct-DNA structure upon binding with the metal complex. Density functional theory (DFT) and molecular docking analysis have been employed in highlighting the interactive phenomenon and binding location of the complex with the macromolecules.

  17. Binding affinities of Schiff base Fe(II) complex with BSA and calf-thymus DNA: Spectroscopic investigations and molecular docking analysis.

    Science.gov (United States)

    Rudra, Suparna; Dasmandal, Somnath; Patra, Chiranjit; Kundu, Arjama; Mahapatra, Ambikesh

    2016-09-05

    The binding interaction of a synthesized Schiff base Fe(II) complex with biological macromolecules viz., bovine serum albumin (BSA) and calf thymus(ct)-DNA have been investigated using different spectroscopic techniques coupled with viscosity measurements at physiological pH and 298K. Regular amendments in emission intensities of BSA upon the action of the complex indicate significant interaction between them, and the binding interaction have been characterized by Stern Volmer plots and thermodynamic binding parameters. On the basis of this quenching technique one binding site with binding constant (Kb=(7.6±0.21)×10(5)) between complex and protein have been obtained at 298K. Time-resolved fluorescence studies have also been encountered to understand the mechanism of quenching induced by the complex. Binding affinities of the complex to the fluorophores of BSA namely tryptophan (Trp) and tyrosine (Tyr) have been judged by synchronous fluorescence studies. Secondary structural changes of BSA rooted by the complex has been revealed by CD spectra. On the other hand, hypochromicity of absorption spectra of the complex with the addition of ct-DNA and the gradual reduction in emission intensities of ethidium bromide bound ct-DNA in presence of the complex indicate noticeable interaction between ct-DNA and the complex with the binding constant (4.2±0.11)×10(6)M(-1). Life-time measurements have been studied to determine the relative amplitude of binding of the complex to ct-DNA base pairs. Mode of binding interaction of the complex with ct-DNA has been deciphered by viscosity measurements. CD spectra have also been used to understand the changes in ct-DNA structure upon binding with the metal complex. Density functional theory (DFT) and molecular docking analysis have been employed in highlighting the interactive phenomenon and binding location of the complex with the macromolecules. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Investigation of electronic relaxation in a classic paramagnet by selective-excitation double-Mössbauer techniques: Theory and experiment

    Science.gov (United States)

    Balko, Bohdan

    1986-06-01

    Time dependence of hyperfine interactions, such as that due to electronic spin relaxation, can be observed in Mössbauer transmission spectra and is generally investigated to obtain important information about structure and function of materials. However, relaxation effects in transmission spectra are often masked by inhomogeneous broadening. Also, completely different kinetic paths may lead to similar transmission spectra, making it difficult to interpret the underlying physics. These difficulties can be overcome by using selective-excitation double-Mössbauer (SEDM) techniques. Earlier work indicated that SEDM could be used to (1) determine unambiguously the existence of relaxation, (2) determine directly the kinetic paths of the relaxing system, and (3) measure the relaxation rates between the various relaxing electronic levels. In this paper, these predicted advantages of SEDM are examined theoretically and experimentally. SEDM line-shape theory in the presence of relaxation is developed and calculations using superoperator techniques are used to determine the effects of various physical parameters and experimental conditions on the SEDM spectra and their physical interpretation. As a test and application of the SEDM theory, experiments were performed on tris-(pyrrolidine)dithiocarbamate [Fe(III)], TPDC[Fe(III)], a classic paramagnetic system, already extensively studied by other investigators and thus constituting in our study a well-known ``calibration'' sample. The calculated spectra were compared to the experimental results at 5.4, 8, and 78 K in zero external field. We obtained a base relaxation rate of Ω=5.24×109 sec-1 over the temperature range studied and determined kinetic paths not observed in this compound in previous transmission studies. Thus, SEDM provided new information about a well-known system. On the basis of our SEDM results we were able to determine the actual relaxation kinetics operating in the system at low temperatures and select

  19. Fad diets and obesity--Part II: An introduction to the theory behind low-carbohydrate diets.

    Science.gov (United States)

    Moyad, Mark A

    2004-06-01

    Low-carbohydrate diets are not only highly popular but also controversial. The theory or general concept behind the low-carbohydrate dietary approach needs to receive more attention to provide more objectivity to this discussion. The theory or concept that actually has some evidence currently lies in the values of the glycemic index (GI) and glycemic load (GL). Basically, the higher the GI, the greater the glucose response. However, the GI system that was originally proffered in 1981 comes with one apparent limitation in that some foods or beverages need to be obtained in enormous amounts in order to observe such a glucose change. Therefore, the newer concept of GL (derived from the GI) is based on a more moderate-portion size and the resultant glucose change with some of the higher GI foods or beverages actually demonstrating a low GL. These and other limitations and some advantages of low-carbohydrate diets with an emphasis of what an actual GI or GL means are discussed.

  20. [Preliminary investigation about incisor inclination and dental compensation of normal occlusion and angle's class II division 1 malocclusion with different growth patterns].

    Science.gov (United States)

    Zhou, Lei; Zhou, Li; Wu, Hao; Li, Ji

    2010-10-01

    To investigate characteristics of incisors inclination and dental compensation in normal occlusion and Angle's Class II division 1 malocclusion with different growth patterns. 158 cephalometric films of normal occlusion and 246 cephalometric films of Angle's Class II division 1 malocclusion were selected and the data of relevant variables were compiled to analyze the inclination of incisors. The upper and lower incisors were lingually inclined in normal occlusion with vertical growth pattern while labially inclined in horizontal growth pattern. Compared with the average value of normal occlusion with different growth patterns, the upper incisors of Class II division 1 malocclusion were relatively labially inclined in different growth patterns and the lower incisors were labially inclined in vertical and average growth patterns, while there were no obvious changes in horizontal growth pattern. When treating patients with Angle's Class II division 1 malocclusion, we should choose a specific method according to patients' growth patterns and characteristics of dental compensation.

  1. Effects of state anxiety on performance using a task-switching paradigm: An investigation of attentional control theory

    National Research Council Canada - National Science Library

    Derakshan, Nazanin; Smyth, Sinéad; Eysenck, Michael W

    2009-01-01

    .... According to attentional control theory (Eysenck, Derakshan, Santos, & Calvo, 2007), anxiety impairs attentional control processes required to shift attention optimally within and between tasks...

  2. A Bianchi type-II dark-energy cosmology with a decaying Λ-term in the Brans-Dicke theory of gravity

    Science.gov (United States)

    Singh, J. K.; Sharma, N. K.; Beesham, A.

    2017-12-01

    We present a sequence of anisotropic Bianchi type-II dark-energy models in the framework of the Brans-Dicke theory of gravity with a variable equation of state (EoS) parameter and a constant deceleration parameter. We use power-law relations between the scalar field φ and the scale factor A and between the average Hubble parameter H and the average scale factor A to obtain most of the analytic solutions. The dark-energy EoS parameter ω and its range admitted by the models agrees well with the most recent observational data. It has been observed that the cosmological constant Λ is decreasing with time, which is consistent with recent cosmological observations. We study the dynamical stability and physical features of the models.

  3. Application of the Extended Theory of Planned Behavior Model to Investigate Purchase Intention of Green Products among Thai Consumers

    Directory of Open Access Journals (Sweden)

    Kamonthip Maichum

    2016-10-01

    Full Text Available Green products are among the widely used products worldwide due to their environmental benefits. However, information on the consumers’ purchase intention towards green products in developing countries, such as Thailand, is lacking. This study aims to investigate Thai consumers who are aged over 18 years, and whose base education is high school, on purchase intention for green products by using an extended framework of the theory of planned behavior (TPB. We derived and examined the model through structural equation modeling in a sample of 483 respondents in Thailand. The findings of this model indicated that consumer attitude, subjective norm and perceived behavioral control have significant positive influences on the purchase intention for green products. Furthermore, our results indicated that environmental concerns have a significant effect on attitude, perceived behavioral control and purchase intention for green products, but subjective norm. Moreover, environmental knowledge had no significant effect on the purchase intention for green products. Instead, it had a distinct indirect effect through attitude towards purchasing green products, subjective norm and perceived behavioral control. The findings from this study contribute to improving the understanding of intention to purchase green products, which could play a major role towards sustainable consumption.

  4. Density Functional Theory Investigation into the B and Ga Doped Clean and Water Covered γ-Alumina Surfaces

    Directory of Open Access Journals (Sweden)

    Lihong Cheng

    2017-01-01

    Full Text Available The structures and energies of the B and Ga incorporated γ-alumina surface as well as the adsorption of water are investigated using dispersion corrected density functional theory. The results show that the substitution of surface Al atom by B atom is not so favored as Ga atom. The substitution reaction prefers to occur at the tricoordinated A(4 sites. However, the substitution reaction becomes less thermodynamically favored when more Al atoms are substituted by B and Ga atoms on the surface. Moreover, the substitution of bulk Al atoms is not so favored as the Al atoms by B and Ga on the surface. The γ-alumina surface is found to have stronger adsorption ability for water than the B and Ga incorporated surface. The total adsorption energy increases as water coverage increases, while the stepwise adsorption energy decreases. The studies show the coverage of water at 7.5 H2O/nm2 (five H2O molecules per unit cell can fully cover the active sites and the further water molecule could only be physically adsorbed on the surface.

  5. Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation.

    Science.gov (United States)

    Dar, Tajwar; Shah, Kalpit; Moghtaderi, Behdad; Page, Alister J

    2016-06-01

    Polychlorinated dibenzothiophene (PCDT) and polychlorinated thianthrene (PCTA) are sulfur analogues of dioxins, such as polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F). In this work, we present a detailed mechanistic and kinetic analysis of PCDT and PCTA formation from the combustion of 2,4,5-trichlorothiophenol. It is shown that the formation of these persistent organic pollutants is more favourable, both kinetically and thermodynamically, than their analogous dioxin counterparts. This is rationalised in terms of the different influences of the S-H and O-H moieties in the 2,4,5-trichlorothiophenol and 2,4,5-trichlorophenol precursors. Kinetic parameters also indicate that the yield of PCDT should exceed that of PCDD. Finally, we demonstrate here that the degree and pattern of chlorination on the 2,4,5-trichlorothiophenol precursor leads to subtle thermodynamic and kinetic changes to the PCDT/PCTA formation mechanisms. Graphical abstract Formation mechanisms of persistant organic pollutants, PCDT and PCTA, from 2,4,5-trichlorothiophenol combustion, has been investigated using density functional theory.

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

    Science.gov (United States)

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

    2013-01-07

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

  7. Investigation of the longitudinal magnetic field effect on dynamic response of viscoelastic graphene sheet based on sinusoidal shear deformation theory

    Science.gov (United States)

    Arani, A. Ghorbanpour; Jalaei, M. H.

    2017-02-01

    This research aims to investigate the influence of a longitudinal magnetic field on the dynamic response of single-layered graphene sheet (SLGS) resting on viscoelastic foundation based on the nonlocal sinusoidal shear deformation theory. The present model is capable of capturing both small scale effect and transverse shear deformation effects of nanoplate, and does not require shear correction factors. The material properties of graphene sheet are assumed orthotropic viscoelastic using Kelvin-Voigt model. Utilizing Hamilton's principle governing equations of motion are derived and solved analytically. The parametric study is conducted, focusing on the remarkable effects of the magnetic field, structural damping, stiffness and damping coefficient of the foundation, nonlocal parameter, aspect ratio and length to thickness ratio on the dynamic response of the SLGS. Results indicate that the longitudinal magnetic field exerted on the SLGS decreases the amplitude of dynamic response. In addition, it is observed that the magnetic field effect on the dynamic response is more distinguished as the nonlocal parameter increases while by increasing the foundation and structural damping coefficients, this effect diminishes. The results of this study can be used in design and manufacturing of nanomechanical devices in the presence of magnetic field as a parametric controller.

  8. Investigation of the longitudinal magnetic field effect on dynamic response of viscoelastic graphene sheet based on sinusoidal shear deformation theory

    Energy Technology Data Exchange (ETDEWEB)

    Arani, A. Ghorbanpour, E-mail: aghorban@kashanu.ac.ir [Faculty of Mechanical Engineering, University of Kashan, Kashan (Iran, Islamic Republic of); Institute of Nanoscience & Nanotechnology University of Kashan, Kashan (Iran, Islamic Republic of); Jalaei, M.H. [Faculty of Mechanical Engineering, University of Kashan, Kashan (Iran, Islamic Republic of)

    2017-02-01

    This research aims to investigate the influence of a longitudinal magnetic field on the dynamic response of single-layered graphene sheet (SLGS) resting on viscoelastic foundation based on the nonlocal sinusoidal shear deformation theory. The present model is capable of capturing both small scale effect and transverse shear deformation effects of nanoplate, and does not require shear correction factors. The material properties of graphene sheet are assumed orthotropic viscoelastic using Kelvin-Voigt model. Utilizing Hamilton's principle governing equations of motion are derived and solved analytically. The parametric study is conducted, focusing on the remarkable effects of the magnetic field, structural damping, stiffness and damping coefficient of the foundation, nonlocal parameter, aspect ratio and length to thickness ratio on the dynamic response of the SLGS. Results indicate that the longitudinal magnetic field exerted on the SLGS decreases the amplitude of dynamic response. In addition, it is observed that the magnetic field effect on the dynamic response is more distinguished as the nonlocal parameter increases while by increasing the foundation and structural damping coefficients, this effect diminishes. The results of this study can be used in design and manufacturing of nanomechanical devices in the presence of magnetic field as a parametric controller.

  9. Mn(II) Binding and Subsequent Oxidation by the Multicopper Oxidase MnxG Investigated by Electron Paramagnetic Resonance Spectroscopy.

    Science.gov (United States)

    Tao, Lizhi; Stich, Troy A; Butterfield, Cristina N; Romano, Christine A; Spiro, Thomas G; Tebo, Bradley M; Casey, William H; Britt, R David

    2015-08-26

    The dynamics of manganese solid formation (as MnOx) by the multicopper oxidase (MCO)-containing Mnx protein complex were examined by electron paramagnetic resonance (EPR) spectroscopy. Continuous-wave (CW) EPR spectra of samples of Mnx, prepared in atmosphere and then reacted with Mn(II) for times ranging from 7 to 600 s, indicate rapid oxidation of the substrate manganese (with two-phase pseudo-first-order kinetics modeled using rate coefficients of: k(1obs) = 0.205 ± 0.001 s(-1) and k(2obs) = 0.019 ± 0.001 s(-1)). This process occurs on approximately the same time scale as in vitro solid MnOx formation when there is a large excess of Mn(II). We also found CW and pulse EPR spectroscopic evidence for at least three classes of Mn(II)-containing species in the reaction mixtures: (i) aqueous Mn(II), (ii) a specifically bound mononuclear Mn(II) ion coordinated to the Mnx complex by one nitrogenous ligand, and (iii) a weakly exchange-coupled dimeric Mn(II) species. These findings provide new insights into the molecular mechanism of manganese mineralization.

  10. Investigation of irradiated rats DNA in the presence of Cu(II) chelates of amino acids Schiff bases.

    Science.gov (United States)

    Karapetyan, N H; Torosyan, A L; Malakyan, M; Bajinyan, S A; Haroutiunian, S G

    2016-01-01

    The new synthesized Cu(II) chelates of amino acids Schiff bases were studied as a potential radioprotectors. Male albino rats of Wistar strain were exposed to X-ray whole-body irradiation at 4.8 Gy. This dose caused 30% mortality of the animals (LD30). The survival of animals exposed to radiation after preliminary administration of 10 mg/kg Cu(II)(Nicotinyl-L-Tyrosinate)2 or Cu(II)(Nicotinyl-L-Tryptophanate)2 prior to irradiation was registered about 80 and 100% correspondingly. Using spectrophotometric melting and agarose gel electrophoresis methods, the differences between the DNA isolated from irradiated rats and rats pretreated with Cu(II) chelates were studied. The fragments of DNA with different breaks were revealed in DNA samples isolated from irradiated animals. While, the repair of the DNA structure was observed for animals pretreated with the Cu(II) chelates. The results suggested that pretreatment of the irradiated rats with Cu(II)(Nicotinyl-L-Tyrosinate)2 and Cu(II)(Nicotinyl-L-Tryptophanate)2 compounds improves the liver DNA characteristics.

  11. Multi-instrumental Investigation of Affecting of Early Somatic Embryos of Spruce by Cadmium(II and Lead(II Ions

    Directory of Open Access Journals (Sweden)

    René Kizek

    2007-05-01

    Full Text Available The main aim of this work was to use multi-instrumental analytical apparatus toinvestigate the effects of treatment with cadmium(II and/or lead(II ions (50, 250 and 500μM for twelve days on early somatic spruce embryos (ESEs. Primarily we used imageanalysis for estimation of growth and a fluorimetric sensor for enzymatic detection ofviability of the treated ESEs. It follows from the obtained results that Cd caused highertoxicity to ESEs than Pb. Besides this fundamental finding, we observed that ESEs grewand developed better in the presence of 500 μM of the metal ions than in the presence of250 μM. Based on the results obtained using nuclear magnetic resonance this phenomenonwas related to an increase of the area of ESE clusters by intensive uptake of water from thecultivation medium, due to dilution of the heavy metal concentration inside the cluster. Inaddition we studied the glutathione content in treated ESEs by the adsorptive transferstripping technique coupled with the differential pulse voltammetry Brdicka reaction. GSHcontents increased up to 148 ng/mg (clone 2/32 and 158 ng/mg (clone PE 14 after twelve day long treatment with Cd-EDTA ions. The GSH content was about 150 and 160 % higher in comparison with the ESEs treated with Pb-EDTA ions, respectively. The difference between GSH contents determined in ESEs treated with Pb-EDTA and Cd-EDTA ions correlates with the higher toxicity of cadmium(II ions.

  12. Large-Scale Investigation of the Role of Trait Activation Theory for Understanding Assessment Center Convergent and Discriminant Validity

    Science.gov (United States)

    Lievens, Filip; Chasteen, Christopher S.; Day, Eric Anthony; Christiansen, Neil D.

    2006-01-01

    This study used trait activation theory as a theoretical framework to conduct a large-scale test of the interactionist explanation of the convergent and discriminant validity findings obtained in assessment centers. Trait activation theory specifies the conditions in which cross-situationally consistent and inconsistent candidate performances are…

  13. Domain organization of photosystem II in membranes of the cyanobacterium Synechocystis PCC6803 investigated by electron microscopy

    NARCIS (Netherlands)

    Folea, I. Mihaela; Zhang, Pengpeng; Aro, Eva-Mari; Boekema, Egbert J.

    2008-01-01

    The supramolecular organization of photosystem II (PSII) complexes in the photosynthetic membrane of the cyanobacterium Synechocystis 6803 was studied by electron microscopy. After mild detergent solubilization, crystalline PSII arrays were extracted in which dimeric PSII particles associate in

  14. Subseabed disposal program annual report, January-December 1980. Volume II. Appendices (principal investigator progress reports). Part 1

    Energy Technology Data Exchange (ETDEWEB)

    Hinga, K.R. (ed.)

    1981-07-01

    Volume II of the sixth annual report describing the progress and evaluating the status of the Subseabed Disposal Program contains the appendices referred to in Volume I, Summary and Status. Because of the length of Volume II, it has been split into two parts for publication purposes. Part 1 contains Appendices A-Q; Part 2 contains Appendices R-MM. Separate abstracts have been prepared for each appendix for inclusion in the Energy Data Base.

  15. [New theory of holistic integrative physiology and medicine. II: New insight of the control and regulation of circulation].

    Science.gov (United States)

    Sun, Xing-guo

    2015-07-01

    The interpretation of control and regulation of circulatory parameters in traditional physiology has some limitations. Human being is an organic, circulatory control and regulation should involve all the systems. Based upon the theory of holistic integrative physiology and medicine, we approach to explain the circulatory control and regulation from its purpose. The main purpose of circulation is to maintain a stable metabolism of cells, i.e. transport oxygen (from lung) and nutrients (from gastrointestinal tract) to cells, and return carbon dioxide and metabolic products back for elimination. Based on this goal, all respiration and gastrointestinal digestion, absorption, urinary excretion, etc. are integrative together for regulation to maintain the supply-demand balance at any metabolic status of resting, exercise and sleep. So that, we can explain many existing problems and questions, for example: why and how the foramen ovale closed after birth; mechanism of Cheyne-Stokes respiration; blood flow redistribution during exercise; variabilities of systolic blood pressure, heart rate and autonomic tone. The circulatory control and regulation is the integration of all systems of the body.

  16. Social Anxiety Symptoms in Young Children: Investigating the Interplay of Theory of Mind and Expressions of Shyness.

    Science.gov (United States)

    Colonnesi, Cristina; Nikolić, Milica; de Vente, Wieke; Bögels, Susan M

    2017-07-01

    Children's early onset of social anxiety may be associated with their social understanding, and their ability to express emotions adaptively. We examined whether social anxiety in 48-month-old children (N = 110; 54 boys) was related to: a) a lower level of theory of mind (ToM); b) a lower proclivity to express shyness in a positive way (adaptive); and c) a higher tendency to express shyness in a negative way (non-adaptive). In addition, we investigated to what extent children's level of social anxiety was predicted by the interaction between ToM and expressions of shyness. Children's positive and negative expressions of shyness were observed during a performance task. ToM was measured with a validated battery, and social anxiety was assessed using both parents' reports on questionnaires. Socially anxious children had a lower level of ToM, and displayed more negative and less positive shy expressions. However, children with a lower level of ToM who expressed more positive shyness were less socially anxious. Additional results show that children who displayed shyness only in a negative manner were more socially anxious than children who expressed shyness only in a positive way and children who did not display any shyness. Moreover, children who displayed both positive and negative expressions of shyness were more socially anxious than children who displayed shyness only in a positive way. These findings highlight the importance of ToM development and socio-emotional strategies, and their interaction, on the early development of social anxiety.

  17. An investigation into the relevance of action planning, theory of planned behaviour concepts, and automaticity for fruit intake action control.

    Science.gov (United States)

    de Bruijn, Gert-Jan; Wiedemann, Amelie; Rhodes, Ryan E

    2014-09-01

    In the action control framework, intention-behaviour discordance is studied around public health guidelines. Although this framework has been applied to physical activity behaviours, it has only seen very limited attention regarding fruit intake. The purpose of this study was therefore to investigate distributions and predictors of fruit intake intention-behaviour discordance. Prospective correlational design. Data were obtained from undergraduate students (n = 413) using validated questionnaires. Variables from the theory of planned behaviour, automaticity, and action planning were assessed at baseline, and fruit intake was assessed 2 weeks later. Data were analysed using discriminant function analyses and analyses of variance. The proportion of unsuccessful intenders ranged from 39.2% to 80.8%. There was a larger proportion of fruit intake intenders amongst those who reported strong automatic fruit intake. Action control was predicted by fruit intake automaticity and affective attitudes, but the strongest predictor was perceived behavioural control. No action planning items were related to fruit intake action control. There is considerable asymmetry in the intention-fruit intake relationship. An application of the action control framework may stimulate debate on the applicability of intention-based models at the public health level. What is already known on this subject? Intention is theorized to be a key construct in fruit intake. Studies in the physical activity domain indicate that nearly half of the people with positive intentions fail to subsequently act. What does this study add? The proportion of unsuccessful intenders ranged from 39.2% to 80.8%. Holding positive intentions is not sufficient to consume fruit at suggested public health guidelines. Perceived behavioural control is the most important predictor of fruit intake action control. © 2013 The British Psychological Society.

  18. A shear deformable theory of laminated composite shallow shell-type panels and their response analysis. II - Static response

    Science.gov (United States)

    Khdeir, A. A.; Librescu, L.; Frederick, D.

    1989-01-01

    In the second part of this paper, by using the static counterparts of the governing equations derived in Librescu (1989), the static response of shallow composite shell-type panels subjected to a sinusoidal transverse load is investigated. The numerical applications, encompassing a large number of boundary conditions and various lamination schemes, allow one to obtain some conclusions which are formulated in the paper.

  19. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.

    Science.gov (United States)

    da Costa, L M; Hayaki, S; Stoyanov, S R; Gusarov, S; Tan, X; Gray, M R; Stryker, J M; Tykwinski, R; Carneiro, J Walkimar de M; Sato, H; Seidl, P R; Kovalenko, A

    2012-03-21

    We applied a multiscale modeling approach that involves the statistical-mechanical three-dimensional reference interaction site model with the Kovalenko-Hirata closure approximation (3D-RISM-KH molecular theory of solvation) as well as density functional theory (DFT) of electronic structure to study the role of water in aggregation of the asphaltene model compound 4,4'-bis(2-pyren-1-yl-ethyl)-2,2'-bipyridine (PBP) [X. Tan, H. Fenniri and M. R. Gray, Energy Fuels, 2008, 22, 715]. The solvation free energy and potential of mean force predicted by 3D-RISM-KH reveal favorable pathways for disaggregation of PBP dimers in pure versus water-saturated chloroform solvent. The water density distribution functions elucidate hydrogen bonding preferences and water bridge formation between PBP monomers. The ΔG(298) values of -5 to -7 kcal mol(-1) for transfer of water molecules in chloroform to a state interacting with PBP molecules are in agreement with experimental results. Geometry optimization and thermochemistry analysis of PBP dimers with and without water bridges using WB97Xd/6-31G(d,p) predict that both PBP dimerization and dimer stabilization by water bridges are spontaneous (ΔG(298) experiment. The ΔG(298) results show that hydrogen bonding to water and water-promoted polynuclear assembly bridging is as important as π-π interactions for asphaltene aggregation.

  20. Investigating the electronic structure of the Atox1 copper(I) transfer mechanism with density functional theory.

    Science.gov (United States)

    Pitts, Amanda L; Hall, Michael B

    2013-09-16

    To maintain correct copper homeostasis, the body relies on ion binding metallochaperones, cuprophilic ligands, and proteins to move copper around as a complexed metal. The most common binding site for Cu(I) proteins is the CX1X2C motif, where X1 and X2 are nonconserved residues. Although this binding site motif is well established, the mechanistic and electronic details for the transfer of Cu(I) between two binding sites have not been fully established, in particular, whether the transfer is dissociative or associative or if the electron-rich Cu(I)-Cys interactions influence the transfer. In this work, we investigated the electronic structure of the Cu(I)-S interactions during the copper transfer between Atox1 and a metal binding domain on the ATP7A or ATP7B protein. Initially, three Cu(I) methylthiolate complexes, [Cu(SCH3)2](-1), [Cu(SCH3)3](-2), [Cu(SCH3)4](-3), were investigated with density functional theory (DFT) to fully elucidate the electronic structure and bonding between Cu(I) and thiolate species. The two-coordinate, linear species with a C-S-S-C dihedral angle of ∼90° is the lowest energy conformation because the filled π antibonding orbitals are stabilized in this geometry. The importance of π-overlap is also seen with the trigonal planar, three-coordinate Cu(I) complex, which is similarly stabilized. A corresponding four-coordinate species could not be consistently optimized, so it was concluded that tetrahedral coordination was not likely to be stable. The transfer of Cu(I) from the Atox1 metallochaperone to a metal binding domain of the ATP7A or ATP7B protein was then modeled by using the CGGC Atox1 binding site for the donor model and the dithiotreitol ligand (DTT) for the acceptor model. The two- and three-coordinate intermediates calculated along the five-step transfer mechanism converged to near optimal Cu-S π-overlap for the respective geometries, which demonstrates that the electronic structure in this electron-rich environment

  1. Electrokinetic investigations on the system polystyrene/aqueous electrolyte solution : verification of model theories on dilute and concentrated dispersions

    NARCIS (Netherlands)

    Put, van der A.G.

    1980-01-01

    This thesis presents a systematic experimental and theoretical study on electrokinetic and electroconducting properties of disperse systems. The increasing interest in transport processes through charged porous systems has recently brought about a corresponding growth of models and theories since

  2. A Thermodynamic History of the Solar Constitution — II: The Theory of a Gaseous Sun and Jeans' Failed Liquid Alternative

    Directory of Open Access Journals (Sweden)

    Robitaille P.-M.

    2011-07-01

    Full Text Available In this work, the development of solar theory is followed from the concept that the Sun was an ethereal nuclear body with a partially condensed photosphere to the creation of a fully gaseous object. An overview will be presented of the liquid Sun. A powerful lineage has brought us the gaseous Sun and two of its main authors were the direct sci- entific descendants of Gustav Robert Kirchhoff: Franz Arthur Friedrich Schuster and Arthur Stanley Eddington. It will be discovered that the seminal ideas of Father Secchi and Herv ́ e Faye were not abandoned by astronomy until the beginning of 20th century. The central role of carbon in early solar physics will also be highlighted by revisit- ing George Johnstone Stoney. The evolution of the gaseous models will be outlined, along with the contributions of Johann Karl Friedrich Z ̈ ollner, James Clerk Maxwell, Jonathan Homer Lane, August Ritter, William Thomson, William Huggins, William Edward Wilson, George Francis FitzGerald, Jacob Robert Emden, Frank Washington Very, Karl Schwarzschild, and Edward Arthur Milne. Finally, with the aid of Edward Arthur Milne, the work of James Hopwood Jeans, the last modern advocate of a liquid Sun, will be rediscovered. Jeans was a staunch advocate of the condensed phase, but deprived of a proper building block, he would eventually abandon his non-gaseous stars. For his part, Subrahmanyan Chandrasekhar would spend nine years of his life studying homogeneous liquid masses. These were precisely the kind of objects which Jeans had considered for his liquid stars.

  3. Human development II: We Need an Integrated Theory for Matter, Life and Consciousness to Understand Life and Healing

    Directory of Open Access Journals (Sweden)

    Sören Ventegodt

    2006-01-01

    Full Text Available For almost a decade, we have experimented with supporting the philosophical development of severely ill patients to induce recovery and spontaneous healing. Recently, we have observed a new pattern of extremely rapid, spontaneous healing that apparently can facilitate even the spontaneous remission of cancer and the spontaneous recovery of mental diseases like schizophrenia and borderline schizophrenia. Our working hypothesis is that the accelerated healing is a function of the patient’s brain-mind and body-mind coming closer together due to the development of what we call “deep” cosmology. To understand and describe what happens at a biological level, we have suggested naming the process adult human metamorphosis, a possibility that is opened by the human genome showing full generic equipment for metamorphosis. To understand the mechanistic details in the complicated interaction between consciousness and biology, we need an adequate theory for biological information. In a series of papers, we propose what we call “holistic biology for holistic medicine”. We suggest that a relatively simple model based on interacting wholenesses instead of isolated parts can shed a new light on a number of difficult issues that we need to explain and understand in biology and medicine in order to understand and use metamorphosis in the holistic medical clinic. We aim to give a holistic theoretical interpretation of biological phenomena at large, morphogenesis, evolution, immune system regulation (self-nonself discrimination, brain function, consciousness, and health in particular. We start at the most fundamental problem: what is biological information at the subcellular, cellular, and supracellular levels if we presume that it is the same phenomenon on all levels (using Occam's razor, and how can this be described scientifically? The problems we address are all connected to the information flow in the functioning, living organism: function of the brain

  4. Human development II: we need an integrated theory for matter, life and consciousness to understand life and healing.

    Science.gov (United States)

    Ventegodt, Søren; Hermansen, Tyge Dahl; Nielsen, Maj Lyck; Clausen, Birgitte; Merrick, Joav

    2006-07-06

    For almost a decade, we have experimented with supporting the philosophical development of severely ill patients to induce recovery and spontaneous healing. Recently, we have observed a new pattern of extremely rapid, spontaneous healing that apparently can facilitate even the spontaneous remission of cancer and the spontaneous recovery of mental diseases like schizophrenia and borderline schizophrenia. Our working hypothesis is that the accelerated healing is a function of the patient's brain-mind and body-mind coming closer together due to the development of what we call "deep" cosmology. To understand and describe what happens at a biological level, we have suggested naming the process adult human metamorphosis, a possibility that is opened by the human genome showing full generic equipment for metamorphosis. To understand the mechanistic details in the complicated interaction between consciousness and biology, we need an adequate theory for biological information. In a series of papers, we propose what we call "holistic biology for holistic medicine". We suggest that a relatively simple model based on interacting wholenesses instead of isolated parts can shed a new light on a number of difficult issues that we need to explain and understand in biology and medicine in order to understand and use metamorphosis in the holistic medical clinic. We aim to give a holistic theoretical interpretation of biological phenomena at large, morphogenesis, evolution, immune system regulation (self-nonself discrimination), brain function, consciousness, and health in particular. We start at the most fundamental problem: what is biological information at the subcellular, cellular, and supracellular levels if we presume that it is the same phenomenon on all levels (using Occam's razor), and how can this be described scientifically? The problems we address are all connected to the information flow in the functioning, living organism: function of the brain and consciousness, the

  5. Investigation in vitro Effects of Rivastigmine and Galantamine Used to Treatment of Alzheimer's Disease on CA Isozymes I and II

    OpenAIRE

    DİLEK, Esra; ÇANKAYA, Murat; EZMECİ, Talat; SUNAR, Mukadder; ÇOBAN, T. Abdulkadir

    2017-01-01

    The carbonicanhydrases (CA, EC. 4.2.1.1) are an expanding family of zinc-containing enzymescatalyzing the reversible hydration of CO2 in a two-step reaction toyield HCO3-and H+. These enzymes playimportant roles in several physiological/pathological processes. The aim ofthis study is to evaluate in vitrothe effects of these drug active substances which use which use for treatmentof Alzheimer disease on CA I and II isoenzyme. CA I and II isoenzymes fromhuman blood have been purified using Seph...

  6. Viability Theory

    CERN Document Server

    Aubin, Jean-Pierre; Saint-Pierre, Patrick

    2011-01-01

    Viability theory designs and develops mathematical and algorithmic methods for investigating the adaptation to viability constraints of evolutions governed by complex systems under uncertainty that are found in many domains involving living beings, from biological evolution to economics, from environmental sciences to financial markets, from control theory and robotics to cognitive sciences. It involves interdisciplinary investigations spanning fields that have traditionally developed in isolation. The purpose of this book is to present an initiation to applications of viability theory, explai

  7. Theory of Mind Skills in Young Adults with Autism Spectrum Disorder: Investigating the Influence of Peer Coaches and Mind Reading Software

    Science.gov (United States)

    Fox, Mary Murphy

    2012-01-01

    The current study investigated Theory of Mind in young adults with autism. The young adults with autism spectrum disorder (ASD) consisted of four students between the ages of 18 and 19 from an on-campus program for students with autism located at Marywood University in Northeastern Pennsylvania. It was hypothesized that "Mind Reading",…

  8. The Use of Grounded Theory to Investigate the Role of Teacher Education on STEM Teachers' Career Paths in High-Need Schools

    Science.gov (United States)

    Kirchhoff, Allison; Lawrenz, Frances

    2011-01-01

    An inductive grounded theory approach was used to investigate the role of teacher education on the career paths of 38 Noyce scholarship recipients ("scholars"), most of whom were teaching in high-need schools. The emergent research design was guided by the initial research question: "What are Noyce scholars' reasons for the decisions made on the…

  9. Establishing a theoretical basis for research in musculoskeletal epidemiology: a proposal for the use of biopsychosocial theory in investigations of back pain and smoking.

    Science.gov (United States)

    Green, Bart N; Johnson, Claire D

    2013-12-01

    This article discusses the need for theoretical foundations in epidemiological research of musculoskeletal conditions and suggests the use of biopsychosocial theory when designing epidemiological studies. The association between smoking and back pain is used as an example. Theory-driven musculoskeletal epidemiologic research is not common. In the epidemiological study of musculoskeletal conditions, there are multiple potential causes of a disease or disorder. Classic biomedical theory is not well suited to explain such phenomena. Biopsychosocial theory is a means through which investigators might formulate hypotheses for testing relationships between smoking, back pain, and other variables. Various types of conceptual frameworks and analytical models can be informed by biopsychosocial theory. Biopsychosocial theory is well suited for public health and epidemiological studies on musculoskeletal conditions, such as the relation between back pain and smoking, and may be useful to address the multivariable inputs for this association. Although it is not a perfect model, it provides theoretical guidance to inform the research question, an element of research design that is lacking in modern-day epidemiologic reports.

  10. Theoretical studies on the mechanism of palladium (II)-catalysed ...

    Indian Academy of Sciences (India)

    The mechanism of palladium(II)-catalysed carboxylation of acetanilide with CO has been investigated using density functional theory calculation done at the B3LYP/6-31G(d, p)(SDD for Pd) level of theory. Solvent effects on these reactions have been explored by calculation that included a polarizable continuum model ...

  11. Investigation of basic imaging properties in digital radiography. 5. Characteristic curves of II-TV digital systems.

    Science.gov (United States)

    Fujita, H; Doi, K; Giger, M L; Chan, H P

    1986-01-01

    A simple method was devised to determine the characteristic curve of image intensifier (II)-TV digital imaging systems, which relates the output pixel value to the input relative x-ray intensity. To provide a wide range of x-ray intensities incident on the II, we used an aluminum stepwedge consisting of nine steps with thickness increments of 6.3 mm, together with an 0.81-mm-thick copper plate. The x-ray field was narrowly collimated to the area occupied by the stepwedge in order to reduce the effect of veiling glare. The relative x-ray intensities transmitted through each step of the stepwedge were determined by using screen-film systems. The gradient curve of the system was derived from the slope of the characteristic curve. Results obtained with a Siemens Digitron 2 system showed that its characteristic and gradient curves depended upon the matrix size used, but did not change with the II field size. The validity of the characteristic curve was demonstrated by measurement of iodine attenuation curves obtained with the II-TV digital system at different exposure levels.

  12. Investigation of basic imaging properties in digital radiography 10. Structure mottle of II-TV digital imaging systems.

    Science.gov (United States)

    Kume, Y; Doi, K; Ohara, K; Giger, M L

    1986-01-01

    Single-frame images obtained with image intensifier (II)-TV digital systems contain a large amount of structure mottle. In the present study, we examined several II-TV digital systems by use of Wiener spectral analysis and noted considerable variation of the structure mottle over the wide spatial frequency range. We found that the structure mottle in these systems may originate in the input phosphor, the output phosphor, and/or the electronic components, and that the Wiener spectra of structure mottle seem to depend on the specific combination of these components. The results of observer performance studies indicated that structure mottle can significantly decrease the detection of low-contrast objects in a single-frame image when the exposure incident on the II is greater than approximately 0.1 mR. In addition, we showed that the structure mottle can be removed by subtraction of a uniformly exposed mask. This simple procedure will improve the quality of radiologic images obtained with II-TV digital systems. Note, however, that the structure mottle is largely eliminated by subtraction in digital subtraction angiography (DSA) images.

  13. Spectrophotometric investigation on the kinetics of oxidation of adrenaline by dioxygen of μ-dioxytetrakis(histidinato)-dicobalt(II) complex

    Science.gov (United States)

    Rafiquee, M. Z. A.; Siddiqui, Masoom R.; Ali, Mohd. Sajid; Al-Lohedan, Hamad A.

    The cobalt(II)histidine complex binds molecular oxygen reversibly to form an oxygen adduct complex, μ-dioxytetrakis-(histidinato)dicobalt(II). The molecular oxygen can be released from the oxygenated complex by heating it or by passing N2, He or Ar gas through its solution. μ-Dioxytetrakis-(histidinato)dicobalt(II) complex oxidizes adrenaline into leucoadrenochrome at 25 °C while at higher temperature (>40 °C) adrenochrome with λmax at 490 nm is formed. The rate of formation of leucoadrenochrome was found to be independent of [bis(histidinato)cobalt(II)]. The rate of reaction for the formation of leucoadrenochrome and adrenochrome increased with the increase in [adrenaline] at its lower concentration but become independent at higher concentration. Similarly, the rate of formation of both leucoadrenochrome and adrenochrome was linearly dependent upon [NaOH]. The values of activation parameters i.e. ΔEa, ΔH‡ and ΔS‡ for the formation of leucoadrenochrome are reported.

  14. Augmented pH-sensitivity absorbance of a ruthenium(ii) bis(bipyridine) complex with elongation of the conjugated ligands: an experimental and theoretical investigation.

    Science.gov (United States)

    San Tan, Siew; Yanagisawa, Susumu; Inagaki, Kouji; Morikawa, Yoshitada; Kassim, Mohammad B

    2017-09-27

    An absorbance-based sensor employing ruthenium bipyridyl with a phenanthroline-fused benzoylthiourea moiety formulated as [Ru(ii)(bpy)2(phen-nBT)](PF6)2 {bpy = 2,2'-bipyridine, phen = 1,10-phenanthroline, nBT = n-benzoylthiourea} has been synthesized and characterized by elemental analyses, mass spectrometry, and infrared, ultraviolet-visible, luminescence and nuclear magnetic resonance spectroscopy. The changes in the intensity of absorption and emission of the complex induced by functionalization of the benzoylthiourea ligands with amino and carbonyl in their protonated and deprotonated forms were studied experimentally. The absorption and emission properties of the complex exhibit a strong dependence on the pH (1-11) of the aqueous medium. This work highlights the pH-sensitivity augmentation of the absorption band by elongating the conjugation length in the structure of the ruthenium bipyridine complex. The principle of this work was to design the title compound to be capable of enhancing the differences in the absorption sensitivity responses towards pH between the protonated and deprotonated complexes in the absorption measurement. Along with significant and noticeable changes in the absorption spectra, subsequent theoretical investigations specifically on the electronic and absorbance properties of the title compound were carried out in this study. Protonation of the molecule significantly stabilized the lowest-unoccupied molecular orbital (LUMO), whereas the highest-occupied molecular orbital (HOMO) is greatly destabilized upon deprotonation. A time-dependent density functional theory (TDDFT) calculation in the linear-response (-LR) regime was performed to clarify the origin of the experimentally observed linear dependence of absorption intensity upon pH (1-11). The MLCT band exhibits hyperchromic shift at low pH as indicated by the large transition dipole moment and a wider distribution of the response charge of the molecule, which is induced by the

  15. Synthesis, characterization and investigation of electrochemical and spectroelectrochemical properties of peripherally tetra 4-phenylthiazole-2-thiol substituted metal-free, zinc(II), copper(II) and cobalt(II) phthalocyanines

    Science.gov (United States)

    Demirbaş, Ümit; Akçay, Hakkı Türker; Koca, Atıf; Kantekin, Halit

    2017-08-01

    In this study novel peripherally tetra 4-phenylthiazole-2-thiol substituted metal-free phthalocyanine (4) and its zinc(II) (5), copper(II) (6) and cobalt(II) (7) derivatives were synthesized and characterized by a combination of various spectroscopic techniques such as FT-IR, 1H-NMR, UV-vis and MALDI-TOF mass. Electrochemical characterizations of metallo-phthalocyanine complexes were conducted by voltammetric and in situ spectroelectrochemical measurements. CoIIPc went [CoIIPc-2]/[CoIPc-2]1-, [CoIPc-2]1-/[CoIPc-3]2-, [CoIPc-3]2-/[CoIPc-4]3- and [CoIIPc-2]/[CoIIPc-2]1+ reduction and oxidation processes respectively. Differently ZnIIPc only showed four ligand-based reductions and two ligand based oxidation processes.

  16. An investigation of Cu(II) adsorption by raw and acid-activated bentonite: A combined potentiometric, thermodynamic, XRD, IR, DTA study

    Energy Technology Data Exchange (ETDEWEB)

    Eren, E. [Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit-Samsun (Turkey)], E-mail: erdalern@omu.edu.tr; Afsin, B. [Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayis University, 55139 Kurupelit-Samsun (Turkey)

    2008-03-01

    Adsorption of Cu(II) by raw bentonite (RB) and acid-activated bentonite (AAB) samples was investigated as a function of the initial Cu(II) concentration, solution pH, ionic strenght, temperature, the competitive and complexation effects of ligands (Cl{sup -}, SO{sub 4}{sup 2-}, PO{sub 4}{sup 3-}). Langmuir monolayer adsorption capacity of the RB (42.41 mg g{sup -1}) was found greater than that of the AAB (32.17 mg g{sup -1}). The effect of structural charges on the reactivity of the edge groups was evidenced by the particular proton adsorption behaviour of the bentonite samples. The spontaneity of the adsorption process is established by decrease in {delta}G which varied from -0.34 to -0.71 kJ mol{sup -1} (RB), -1.13 to -1.49 kJ mol{sup -1} (AAB) in temperature range 303-313 K. Infrared (IR) spectra of the bentonite samples showed that the positions and shapes of the fundamental vibrations of the OH and Si-O groups were influenced by the adsorbed Cu(II) cations. Differential thermal analysis (DTA) results showed that adsorbed Cu(II) cations have a great effect on the thermal behaviour of the bentonite samples. The X-ray diffraction (XRD) spectra indicated that the Cu(II) adsorption onto the bentonite samples led to changes in unit cell dimensions and symmetry of the parent bentonites.

  17. INVESTIGATION OF SCALE-INVARIANT PROPERTY OF ORGANIZATION SYSTEM OF TRAIN TRAFFIC VOLUME BASED ON THE PERCOLATION THEORY

    Directory of Open Access Journals (Sweden)

    A. V. Prokhorchenko

    2014-10-01

    Full Text Available Purpose. The work is devoted to the study the property of scaling invariance of the organization system of train traffic volume on Ukrainian railways. Methodology. To prove the real network origin of Trains Formation Plan (TFP destination to the type of so-called scale-invariant networks it is proposed to generate scale-free networks with different dimensions, Barabási–Albert type with parameters that real networks of TFP destination has and to investigate their structure on survivability using the procedure of percolation nodes. Percolation process is proposed to be considered as a modified version of the spatial movement of cars on the network by increasing the number of railway stations, which have lost the ability to perform the basic function to pass cars on TFP destination in terms of adverse effects (an accident, overload. Findings. Comparative analysis of percolation at random and targeted destructive impact on network nodes has shown matching with the results of real network percolation of TFP destination, which proves the existence of self-similarity. Comparable figures in percolation were: percentage of remote stations in the network, in which the network fragmentation occurs, the average inverse path between network nodes, the diameter of the graph structure, the size meaning of the second largest cluster in the network from the steps of destruction. Originality. For the first time the hypothesis of the existence of scaling invariance properties of the graph TFP destinations on the railways of Ukraine, which can be attributed to a class of the graph scale-free networks was confirmed. Existing knowledge in the field theory of scale-free networks can be used to describe the survivability of system transportation on the railways of Ukraine. Practical value. Based on the identified properties of system directions of train traffic volumes, it is possible to create a mathematical model in the future that will predict the behavior of the

  18. Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections

    Science.gov (United States)

    Rêgo, Celso R. C.; Tereshchuk, Polina; Oliveira, Luiz N.; Da Silva, Juarez L. F.

    2017-06-01

    Transition-metal nanoparticles adsorbed on graphene are of great interest due to the unique catalytic and magnetic properties resulting from nanoparticles-graphene interactions. Comparison between the physical properties of such systems and those of the same nanoparticles in the gas phase is especially important. Here we report a systematic density functional investigation of the structural, energetic, and magnetic properties of small Nin, Pdn, and Ptn clusters, comprising from n =1 to 6 atoms, in the gas phase and adsorbed on a graphene monolayer. Our results show that the Ni adatom binds to the graphene hollow site, with -1.47 -meV adsorption energy, while Pd and Pt prefer the bridge sites, with -1.14 - and -1.62 -meV adsorption energies, respectively. This difference is determined by a competition between quantum and classical forces. Ni2 and Pt2 dimers bind perpendicularly on hollow and bridge sites, respectively, while Pd2 lies parallel to the graphene sheet, with each adatom on a bridge site. For larger TMn (TM = Ni , Pd , Pt ; n =3 -6 ) clusters, either two or three atoms bind to bridge graphene sites. In almost all cases the adsorbed clusters retain their gas-phase structures. The exceptions are Ni5 and Pt4, which acquire more compact structures with effective coordination number 12 and 19 % larger than in the gas phase, respectively. As the number of atoms grows, the cluster binds more weakly to the graphene, while its binding energy mounts up. Van der Waals corrections to the plain density functional theory (DFT) total energy raise the adsorption energy, but leave the cluster structure unchanged, in the gas phase or upon adsorption. Bader charge analysis shows that adsorption causes minor charge redistribution: the TM atoms bound to C atoms become positively charged, while the remaining metal atoms acquire negative charge. We have derived an approximate analytical expression for the local densities of states for the d orbitals of Ni , Pd , and Pt adatoms

  19. Experimental Investigation of the Interaction of Moisture, Low Temperature, and Low Level Impact on Graphite/Epoxy Composites-II.

    Science.gov (United States)

    1982-10-01

    was not wedged open (COD = 0.006 in.) was sealed s with wax. Water was then injected with an hypodermic needle into the cracks of the two specimens and...ordinates must increase by four percent. S2. The geometry is well within the realm of linear small deflection theory , and the crack expanded four percent by

  20. QTAIM investigation of bis(pyrazol-1-ylmethane derivative and its Zn(II complexes (ZnLX2, X=Cl, Br or I

    Directory of Open Access Journals (Sweden)

    Dehestani Maryam

    2015-01-01

    Full Text Available Topological analyses of the electron density using the quantum theory of atoms in molecules (QTAIM have been carried out at the B3PW91/6-31g (d theoretical level, on bis(pyrazol-1-ylmethanes derivatives 9-(4-(di (1H-pyrazol-1-yl-methylphenyl-9H-carbazole (L and its zinc(II complexes: ZnLCl2 (1, ZnLBr2 (2 and ZnLI2 (3. The topological parameters derived from Bader theory were also analyzed; these are characteristics of Zn-bond critical points and also of ring critical points. The calculated structural parameters are the frontier molecular orbital energies highest occupied molecular orbital energy (EHOMO, lowest unoccupied molecular orbital energy (ELUMO, hardness (η, softness (S, the absolute electronegativity (χ, the electrophilicity index (ω and the fractions of electrons transferred (ΔN from ZnLX2 complexes to L. The numerous correlations and dependencies between energy terms of the Symmetry Adapted Perturbation Theory approach (SAPT, geometrical, topological and energetic parameters were detected and described.

  1. A finite-element perturbation approach to fluid/rotor interaction in turbomachinery elements. I - Theory. II - Application

    Science.gov (United States)

    Baskharone, E. A.; Hensel, S. J.

    1991-01-01

    The vibrational characteristics of a rotor that is in contact with a fluid in an annular clearance gap are investigated. The disturbance under consideration involves the axis of rotation, and includes a virtual lateral eccentricity, together with a whirling motion around the housing centerline. The fluid reaction components arise from infinitesimally small deformations with varied magnitudes which are experienced by an assembly of finite elements in the rotor-to-housing gap. A perturbation model is presented in which the perturbation equations emerge from the flow-governing equations in their discrete finite-element form. It is concluded that restrictions on the rotor-to-housing gap geometry, or the manner in which the rotor virtual eccentricity occurs are practically nonexisting. This model is used to compute the rotordynamic coefficients of an annular seal. The rotordynamic behavior of a hydraulic seal with a clearance gap depth/length ratio of 0.01 is analyzed under a cylindrical type of rotor whirl and several running speeds.

  2. Chaos theory analysis of a cable-stayed bridge: Part II. Analysis of monitoring data for base-line conditions

    Science.gov (United States)

    Livingston, Richard A.; Jin, Shuang; Chen, Genda

    2007-04-01

    Long term structural health monitoring has become recognized as an important tool for ensuring the structural performance of our nation's cable-stayed bridges. However, this depends upon the establishment of a reliable base-line of structural condition at the early stage of the bridge's service life. The recent completion of the Bill Emerson Memorial Bridge at Cape Girardeau, MO, which included the installation of a network of seismic motion sensors, provides an opportunity to investigate the issues of creating such a base-line. Moreover, the availability of such a monitoring data set enables the evaluation of the possibility of inherent chaotic behavior in cable-stayed structures. This study analyzed the time series data sets collected from various locations along the bridge deck and tower of the Bill Emerson Bridge using CTBR, a Windows-based software application developed by Turner-Fairbank Highway Research Center of FHWA. This software automates the process of extracting the Lyapunov exponents, which are used to characterize the nonlinear dynamics of a structure. The analysis found one or more positive Lyapunov exponents, the signature of chaotic behavior, at various locations on the bridge deck. This phenomenon, resulting from ambient traffic loading rather than from wind and rain loading on the stays themselves, illustrates a mechanism that has been implicated in chaotic behavior of other cable stayed bridges. The analysis has thus revealed a previously unknown effect of chaotic deck motions that could couple into the stay cables. This research demonstrates that once the base-line chaotic systems have been identified it will be possible to track the values of the Lyapunov exponents over time to monitor the structural health of the bridge.

  3. A Clinically Meaningful Interpretation of the Prospective Investigation of Pulmonary Embolism Diagnosis (PIOPED) II and III Data.

    Science.gov (United States)

    Cronin, Paul; Dwamena, Ben A

    2018-01-11

    This study aimed to calculate the multiple-level likelihood ratios (LRs) and posttest probabilities for a positive, indeterminate, or negative test result for multidetector computed tomography pulmonary angiography (MDCTPA) ± computed tomography venography (CTV) and magnetic resonance pulmonary angiography (MRPA) ± magnetic resonance venography (MRV) for each clinical probability level (two-, three-, and four-level) for the nine most commonly used clinical prediction rules (CPRs) (Wells, Geneva, Miniati, and Charlotte). The study design is a review of observational studies with critical review of multiple cohort studies. The settings are acute care, emergency room care, and ambulatory care (inpatients and outpatients). Data were used to estimate pulmonary embolism (PE) pretest probability for each of the most commonly used CPRs at each probability level. Multiple-level LRs (positive, indeterminate, negative test) were generated and used to calculate posttest probabilities for MDCTPA, MDCTPA + CTV, MRPA, and MRPA + MRV from sensitivity and specificity results from Prospective Investigation of Pulmonary Embolism Diagnosis (PIOPED) II and PIOPED III for each clinical probability level for each CPR. Nomograms were also created. The LRs for a positive test result were higher for MRPA compared to MDCTPA without venography (76 vs 20) and with venography (42 vs 18). LRs for a negative test result were lower for MDCTPA compared to MRPA without venography (0.18 vs 0.22) and with venography (0.12 vs 0.15). In the three-level Wells score, the pretest clinical probability of PE for a low, moderate, and high clinical probability score is 5.7, 23, and 49. The posttest probability for an initially low clinical probability PE for a positive, indeterminate, and negative test result, respectively, for MDCTPA is 54, 5 and 1; for MDCTPA + CTV is 52, 2, and 0.7; for MRPA is 82, 6, and 1; and for MRPA + MRV is 72, 3, and 1; for an initially moderate clinical

  4. Social anxiety symptoms in young children : Investigating the interplay of theory of mind and expressions of shyness

    NARCIS (Netherlands)

    Colonnesi, C.; Nikolić, M.; de Vente, W.; Bögels, S.M.

    Children’s early onset of social anxiety may be associated with their social understanding, and their ability to express emotions adaptively. We examined whether social anxiety in 48-month-old children (N = 110; 54 boys) was related to: a) a lower level of theory of mind (ToM); b) a lower proclivity

  5. Teachers' Beliefs about Integrating Digital Literacy into Classroom Practice: An Investigation Based on the Theory of Planned Behavior

    Science.gov (United States)

    Sadaf, Ayesha; Johnson, Barbara L.

    2017-01-01

    This study explored teachers' behavioral, normative, and control beliefs related to digital literacy integration into their classrooms. Ajzen's Theory of Planned Behavior (TPB) was used as a theoretical framework to collect and analyze data. Findings revealed that teachers' integration of digital literacy were related to their behavioral beliefs…

  6. Synthesis and spectral investigations of Cu(II) ion-doped NaCaAlPO4 F3 phosphor.

    Science.gov (United States)

    Manjari, V Pushpa; Krishna, Ch Rama; Reddy, Ch Venkata; Ravikumar, R V S S N

    2014-12-01

    Cu(II) ion-doped NaCaAlPO(4)F(3) phosphor has been synthesized using a solid state reaction method. The prepared sample is characterized by powder X-ray diffraction, scanning electron microscope, optical absorption, electron paramagnetic resonance photoluminescence and Fourier transform infrared spectroscopy techniques. The crystallite size evaluated from x-ray diffraction data is in nanometers. Scanning electron microscopy micrographs showed the presence of several irregular shaped particles. From optical absorption and electron paramagnetic resonance spectral data the doped Cu(II) ions are ascribed to distorted octahedral site symmetry. The synthesized phosphor exhibits emission bands in ultraviolet, blue and green regions under the excitation wavelength of 335 nm. The CIE chromaticity coordinates (x = 0.159, y = 0.204) also calculated for the prepared sample from the emission spectrum. The Fourier transform infrared spectroscopy spectrum revealed the characteristic vibrational bands of the prepared phosphor material. Copyright © 2014 John Wiley & Sons, Ltd.

  7. An investigation into the effect of type I and type II diabetes duration on employment and wages.

    Science.gov (United States)

    Minor, Travis

    2013-12-01

    Using data from the National Longitudinal Survey of Youth 1979, the current study examines the effect of type I and type II diabetes on employment status and wages. The results suggest that both the probability of employment and wages are negatively related to the number of years since the initial diagnosis of diabetes. Moreover, the effect of diabetes duration on the probability of employment appears to be nonlinear, peaking around 16 years for females and 10 years for males. A similar negative effect on wages is found only in male diabetics. Finally, the results suggest that failure to distinguish between type I and type II diabetics may lead to some counterintuitive results. Published by Elsevier B.V.

  8. Synthesis, spectral characterization, structural investigation and antimicrobial studies of mononuclear Cu(II), Ni(II), Co(II), Zn(II) and Cd(II) complexes of a new potentially hexadentate N2O4 Schiff base ligand derived from salicylaldehyde

    Science.gov (United States)

    Keypour, Hassan; Shayesteh, Maryam; Rezaeivala, Majid; Chalabian, Firoozeh; Elerman, Yalcin; Buyukgungor, Orhan

    2013-01-01

    A new potentially hexadentate N2O4 Schiff base ligand, H2L derived from condensation reaction of an aromatic diamine and salicylaldehyde, and its metal complexes were characterized by elemental analyses, IR, UV-Vis, EI-MS, 1H and 13C NMR spectra, as well as conductance measurements. It has been originated that the Schiff base ligand with Cu(II), Ni(II), Co(II), Cd(II) and Zn(II) ions form mononuclear complexes on 1:1 (metal:ligand) stoichiometry. The conductivity data confirm the non-electrolytic nature of the complexes. Also the crystal structures of the complexes [ZnL] and [CoL] have also been determined by using X-ray crystallographic technique. The Zn(II) and Co(II) complexes show a tetrahedral configuration. Electronic absorption spectra of the Cu(II) and Ni(II) complexes suggest a square-planar geometry around the central metal ion. The synthesized compounds have antibacterial activity against the three Gram-positive bacteria: Bacillus cereus, Enterococcus faecalis and Listeria monocytogenes and also against the three Gram-negative bacteria: Salmonella paraB, Citrobacter freundii and Enterobacter aerogenes. The results showed that in some cases the antibacterial activity of complexes were more than nalidixic acid and amoxicillin as standards.

  9. Structural investigation of a polysaccharide (Fr. II) isolated from the aqueous extract of an edible mushroom, Pleurotus sajor-caju.

    Science.gov (United States)

    Pramanik, Malay; Mondal, Soumitra; Chakraborty, Indranil; Rout, Dilip; Islam, Syed S

    2005-03-21

    A water-soluble polysaccharide, (Fr. II) isolated from aqueous extract of an edible mushroom Pleurotus sajor-caju, was found to consist of D-glucose, D-galactose, and D-mannose in a molar proportion of 1:1:1. Compositional analysis, methylation analysis, periodate oxidation study, partial hydrolysis, and NMR experiments ((1)H, (13)C, 2D-COSY, TOCSY, NOESY, HSQC, and HMBC) revealed the presence of the following repeating unit in the polysaccharide: [formula: see text

  10. Design of glycopeptides used to investigate class II MHC binding and T-cell responses associated with autoimmune arthritis.

    Directory of Open Access Journals (Sweden)

    Ida E Andersson

    Full Text Available The glycopeptide fragment CII259-273 from type II collagen (CII binds to the murine A(q and human DR4 class II Major Histocompatibility Complex (MHC II proteins, which are associated with development of murine collagen-induced arthritis (CIA and rheumatoid arthritis (RA, respectively. It has been shown that CII259-273 can be used in therapeutic vaccination of CIA. This glycopeptide also elicits responses from T-cells obtained from RA patients, which indicates that it has an important role in RA as well. We now present a methodology for studies of (glycopeptide-receptor interactions based on a combination of structure-based virtual screening, ligand-based statistical molecular design and biological evaluations. This methodology included the design of a CII259-273 glycopeptide library in which two anchor positions crucial for binding in pockets of A(q and DR4 were varied. Synthesis and biological evaluation of the designed glycopeptides provided novel structure-activity relationship (SAR understanding of binding to A(q and DR4. Glycopeptides that retained high affinities for these MHC II proteins and induced strong responses in panels of T-cell hybridomas were also identified. An analysis of all the responses revealed groups of glycopeptides with different response patterns that are of high interest for vaccination studies in CIA. Moreover, the SAR understanding obtained in this study provides a platform for the design of second-generation glycopeptides with tuned MHC affinities and T-cell responses.

  11. Investigating near-glacier circulation and plume theory with high-resolution fjord surveys in West Greenland

    Science.gov (United States)

    Jackson, R. H.; Nash, J. D.; Shroyer, E.; Sutherland, D.; Fried, M.; Catania, G. A.; Carroll, D.; Bartholomaus, T. C.; Stearns, L. A.

    2016-12-01

    The plumes that emanate from Greenland's glaciers are hotspots of mixing between meltwater and ambient fjord waters. The dynamics of these plumes affect both submarine melting of glacier termini and the dilution of freshwater as it is exported into the ocean. Modeling studies often rely on buoyant plume theory to represent the circulation and mixing at the ocean/ice interface. However, a dearth of measurements in the near-glacier region has left open many questions about glacial plumes, entrainment, and the applicability of idealized plume theory to these environments. Here, we present near-glacier ocean surveys from Kangerdlugssuaq Sermerssua in central West Greenland in three consecutive summers (2013-2015). High-resolution measurements of velocity and water properties were collected by ship, by surface drifters, and by a remotely operated surface vessel - all focusing on the region within 2 km of the glacier terminus. These novel measurements of the 3D circulation capture a persistent near-surface plume, along with its time-evolution over a tidal cycle and between different summers. Concurrent multibeam sonar measurements of the submarine terminus morphology show that the plume emerges from a large undercut subglacial channel outlet. Plume theory, when applied with this fjord's stratification and any flux of subglacial discharge, cannot match the observed plume's volume flux and water properties. The discrepancy between our observations and plume theory suggests that there is enhanced entrainment at depth that is not adequately represented in plume theory. The details of this entrainment have important consequences for submarine melt rates, terminus morphology, and fjord circulation.

  12. A Density Functional Theory and ab Initio Investigation of the Oxidation Reaction of CO by IO Radicals.

    Science.gov (United States)

    Khanniche, Sarah; Louis, Florent; Cantrel, Laurent; Černušák, Ivan

    2016-03-17

    To get an insight into the possible reactivity between iodine oxides and CO, a first step was to study the thermochemical properties and kinetic parameters of the reaction between IO and CO using theoretical chemistry tools. All stationary points involved were optimized using the Becke's three-parameter hybrid exchange functional coupled with the Lee-Yang-Parr nonlocal correlation functional (B3LYP) and the Møller-Plesset second-order perturbation theory (MP2). Single-point energy calculations were performed using the coupled cluster theory with the iterative inclusion of singles and doubles and the perturbative estimation for triple excitations (CCSD(T)) and the aug-cc-pVnZ (n = T, Q, and 5) basis sets on geometries previously optimized at the aug-cc-pVTZ level. The energetics was then recalculated using the one-component DK-CCSD(T) approach with the relativistic ANO basis sets. The spin-orbit coupling for the iodine containing species was calculated a posteriori using the restricted active space state interaction method in conjunction with the multiconfigurational perturbation theory (CASPT2/RASSI) employing the complete active space (CASSCF) wave function as the reference. The CCSD(T) energies were also corrected for BSSE for molecular complexes and refined with the extrapolation to CBS limit while the DK-CCSD(T) values were refined with the extrapolation to FCI. The exploration of the potential energy surface revealed a two-steps mechanism with a trans and a cis pathway. The rate constants for the direct and complex mechanism were computed as a function of temperature (250-2500 K) using the canonical transition state theory. The three-parameter Arrhenius expressions obtained for the direct and indirect mechanism at the DK-CCSD(T)-cf level of theory is 1.49 × 10(-17) × T(1.77) exp(-47.4 (kJ mol(-1))/RT).

  13. Ni(II), Cu(II) and Zn(II)

    African Journals Online (AJOL)

    Chemical speciation of citric acid complexes of Co(II), Ni(II), Cu(II) and Zn(II) was investigated pH-metrically in 0.0-2.5% anionic, cationic and neutral micellar media. The primary alkalimetric data were pruned with SCPHD program. The existence of different binary species was established from modeling studies using the ...

  14. Altitude-Wind-Tunnel Investigation of a 4000-Pound-Thrust Axial-Flow Turbojet Engine. II - Operational Characteristics. II; Operational Characteristics

    Science.gov (United States)

    Fleming, William A.

    1948-01-01

    An investigation was conducted in the Cleveland altitude wind tunnel to determine the operational characteristics of an axial flow-type turbojet engine with a 4000-pound-thrust rating over a range of pressure altitudes from 5,000 to 50,OOO feet, ram pressure ratios from 1.00 to 1.86, and temperatures from 60 deg to -50 deg F. The low-flow (standard) compressor with which the engine was originally equipped was replaced by a high-flow compressor for part of the investigation. The effects of altitude and airspeed on such operating characteristics as operating range, stability of combustion, acceleration, starting, operation of fuel-control systems, and bearing cooling were investigated. With the low-flow compressor, the engine could be operated at full speed without serious burner unbalance at altitudes up to 50,000 feet. Increasing the altitude and airspeed greatly reduced the operable speed range of the engine by raising the minimum operating speed of the engine. In several runs with the high-flow compressor the maximum engine speed was limited to less than 7600 rpm by combustion blow-out, high tail-pipe temperatures, and compressor stall. Acceleration of the engine was relatively slow and the time required for acceleration increased with altitude. At maximum engine speed a sudden reduction in jet-nozzle area resulted in an immediate increase in thrust. The engine started normally and easily below 20,000 feet with each configuration. The use of a high-voltage ignition system made possible starts at a pressure altitude of 40,000 feet; but on these starts the tail-pipe temperatures were very high, a great deal of fuel burned in and behind the tail-pipe, and acceleration was very slow. Operation of the engine was similar with both fuel regulators except that the modified fuel regulator restricted the fuel flow in such a manner that the acceleration above 6000 rpm was very slow. The bearings did not cool properly at high altitudes and high engine speeds with a low

  15. Experimental Physics Investigations using Colliding Beam Detectors at Fermilab and the LHC & Nonperturbative Quantum Field Theory: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Skubic, P. [Univ. of Oklahoma, Norman, OK (United States); Abbott, B. [Univ. of Oklahoma, Norman, OK (United States); Gutierrez, P. [Univ. of Oklahoma, Norman, OK (United States); Strauss, M. [Univ. of Oklahoma, Norman, OK (United States); Kalbfleisch, G. [Univ. of Oklahoma, Norman, OK (United States); Kao, C. [Univ. of Oklahoma, Norman, OK (United States); Milton, K. A. [Univ. of Oklahoma, Norman, OK (United States)

    2004-07-01

    Task A: during the past three years, the D collaboration has gone from a period that has concentrated on the analysis of Run I data and the construction of the Run II detector, to the commissioning of the Run II detector and the start of Run II analysis with ≈214 pb₋1 data recorded so far. During the coming years, we expect to collect a factor of 30 to 60 times more data than we did during Run I. This data will be used to test the limits of the standard model (SM), search for new phenomena, and possibly see hints of the Higgs boson. Task B: A major thrust for the past eight years has been based on our experimental project to search for magnetic monopoles produced at Fermilab. Although the experiment has now been concluded, with a nal paper submitted to Physical Review D, theoretically much work remains to be done. A proper interpretation of the experimental results requires improved calculations, both relativistic and nonrelativistic, of the binding of monopoles to atomic nuclei through the anomalous magnetic moment interaction. Improved calculations of the production of monopoles through the Drell-Yan process are also being carried out.

  16. Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process

    Directory of Open Access Journals (Sweden)

    Loay A. Elalfy

    2013-01-01

    Full Text Available Density functional theory calculations using B3LYP/3-21G level of theory have been implemented on 6 carbon nanotubes (CNTs structures (3 zigzag and 3 armchair CNTs to study the energetics of the reverse osmosis during water desalination process. Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. The calculations showed that the water molecule that exists inside the CNT is about 2-3 Å away from its wall. The calculations have proven that the zigzag CNTs are more efficient for reverse osmosis water desalination process than armchair CNTs as the reverse osmosis process requires pressure of approximately 200 MPa for armchair CNTs, which is consistent with the values used in molecular dynamics simulations, while that needed when using zigzag CNTs was in the order of 60 MPa.

  17. The roles of social bonds, personality, and perceived costs: an empirical investigation into Hirschi's "new" control theory.

    Science.gov (United States)

    Intravia, Jonathan; Jones, Shayne; Piquero, Alex R

    2012-12-01

    Hirschi's reconceptualized control theory suggests that social bonds serve as the primary inhibitors to delinquency and that personality-based self-control (PBSC) is not relevant. He also indicates that the number of inhibitors, multiplied by their salience, influences the perceived costs of delinquency. These claims have not been widely tested. Using a large, school-based sample of adolescents, the authors test Hirschi's reconceptualization and find that certain inhibitors (e.g., parental monitoring) are more important than others (e.g., maternal attachment). There are also unique types of costs (e.g., parental costs, peer costs) with differential impacts. Salience exerts a main effect, but there was little evidence to suggest it interacts with costs. Finally, PBSC has the strongest effect. These findings not only offer support for some of Hirschi's claims but also provide directions to better formulate a more comprehensive and empirically supported control theory.

  18. Game Theoretic Investigation of Decision-Making and Theory of Mind in Neurotypical Individuals with Differential Levels of Autistic Traits

    OpenAIRE

    Craig, Alexis

    2016-01-01

    Theory of mind (ToM) is the cognitive ability to imagine the thoughts, beliefs, goals, and motivations of another person. This ability is utilized both consciously and subconsciously in the majority of social interaction in order to conduct rational, appropriate decision-making and form cooperative or competitive relationships to achieve one’s goals. Automatic, or implicit, ToM is a trait that has been shown to be impaired in individuals who suffer from autism spectrum disorders (ASD), which ...

  19. Spectroscopic investigations of 2,5-Difluoronitrobenzene using Hartree-Fock (HF) and density functional theory (DFT) calculations

    Science.gov (United States)

    Saravanan, S. P.; Sankar, A.; Parimala, K.

    2017-01-01

    The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.

  20. Games and Diabetes: A Review Investigating Theoretical Frameworks, Evaluation Methodologies, and Opportunities for Design Grounded in Learning Theories.

    Science.gov (United States)

    Lazem, Shaimaa; Webster, Mary; Holmes, Wayne; Wolf, Motje

    2015-09-02

    Here we review 18 articles that describe the design and evaluation of 1 or more games for diabetes from technical, methodological, and theoretical perspectives. We undertook searches covering the period 2010 to May 2015 in the ACM, IEEE, Journal of Medical Internet Research, Studies in Health Technology and Informatics, and Google Scholar online databases using the keywords "children," "computer games," "diabetes," "games," "type 1," and "type 2" in various Boolean combinations. The review sets out to establish, for future research, an understanding of the current landscape of digital games designed for children with diabetes. We briefly explored the use and impact of well-established learning theories in such games. The most frequently mentioned theoretical frameworks were social cognitive theory and social constructivism. Due to the limitations of the reported evaluation methodologies, little evidence was found to support the strong promise of games for diabetes. Furthermore, we could not establish a relation between design features and the game outcomes. We argue that an in-depth discussion about the extent to which learning theories could and should be manifested in the design decisions is required. © 2015 Diabetes Technology Society.

  1. An investigation of the mechanism underlying teacher aggression : Testing I3 theory and the General Aggression Model

    NARCIS (Netherlands)

    Montuoro, Paul; Mainhard, Tim|info:eu-repo/dai/nl/30483517X

    2017-01-01

    Background: Considerable research has investigated the deleterious effects of teachers responding aggressively to students who misbehave, but the mechanism underlying this dysfunctional behaviour remains unknown. Aims: This study investigated whether the mechanism underlying teacher aggression

  2. Investigation of Explosively Driven Fragmentation of Metals - Two Dimensional Fracture and Fragmentation of Metal Shells: Progress Report II

    Energy Technology Data Exchange (ETDEWEB)

    Grady, D

    2003-02-01

    High explosive enclosed by a metal case qualitatively describes an essential component of high energy systems of importance to the Department of Energy. Detonation of the high explosive causes intense transient pressure loading of the metal following arrival of normal or obliquely incident explosive detonation wave. Subsequent expansion and deformation of the metal case leads to eventual rupture and the opening of fractures and fissures. Details of the rupture process are critical to performance of the system. Consequently, it is essential that the material and kinematic issues governing the processes of dynamic loading and subsequent failure of an explosive-metal case component within a functioning system be adequately understood. Among the reasons are to quantify existing performance, characterize potential degradation of performance resulting from system aging, and optimizing or maintaining system performance through implementation of structural or material changes. The physical and engineering issues underlying this dynamic response and failure phenomena are not adequately understood. The purpose of the present program is to identify the key issues and develop theoretical, computational and experimental models needed to achieve a satisfactory theoretical and analysis framework for analysis of metal case failure in the explosive environment. Specific tasks within the present program include: (1) Models and theories currently being pursued based on physical principles of both the statistical fragmentation concepts of Mott and the energy-based concept of others show promise of providing the analytic and computational methodology capable of predicting explosion-induced fracture and fragmentation of metal components. Experimental studies initiated in the earlier effort offer promise to provide critical test data for validation. The present task shall involve the further refinement and development of the dynamic failure and fragmentation models and theories, and the

  3. Two families with quadrupedalism, mental retardation, no speech, and infantile hypotonia (Uner Tan Syndrome Type-II); a novel theory for the evolutionary emergence of human bipedalism.

    Science.gov (United States)

    Tan, Uner

    2014-01-01

    Two consanguineous families with Uner Tan Syndrome (UTS) were analyzed in relation to self-organizing processes in complex systems, and the evolutionary emergence of human bipedalism. The cases had the key symptoms of previously reported cases of UTS, such as quadrupedalism, mental retardation, and dysarthric or no speech, but the new cases also exhibited infantile hypotonia and are designated UTS Type-II. There were 10 siblings in Branch I and 12 siblings in Branch II. Of these, there were seven cases exhibiting habitual quadrupedal locomotion (QL): four deceased and three living. The infantile hypotonia in the surviving cases gradually disappeared over a period of years, so that they could sit by about 10 years, crawl on hands and knees by about 12 years. They began walking on all fours around 14 years, habitually using QL. Neurological examinations showed normal tonus in their arms and legs, no Babinski sign, brisk tendon reflexes especially in the legs, and mild tremor. The patients could not walk in a straight line, but (except in one case) could stand up and maintain upright posture with truncal ataxia. Cerebello-vermial hypoplasia and mild gyral simplification were noted in their MRIs. The results of the genetic analysis were inconclusive: no genetic code could be identified as the triggering factor for the syndrome in these families. Instead, the extremely low socio-economic status of the patients was thought to play a role in the emergence of UTS, possibly by epigenetically changing the brain structure and function, with a consequent selection of ancestral neural networks for QL during locomotor development. It was suggested that UTS may be regarded as one of the unpredictable outcomes of self-organization within a complex system. It was also noted that the prominent feature of this syndrome, the diagonal-sequence habitual QL, generated an interference between ipsilateral hands and feet, as in non-human primates. It was suggested that this may have been

  4. The quantum theory of measurement

    CERN Document Server

    Busch, Paul; Mittelstaedt, Peter

    1996-01-01

    The amazing accuracy in verifying quantum effects experimentally has recently renewed interest in quantum mechanical measurement theory. In this book the authors give within the Hilbert space formulation of quantum mechanics a systematic exposition of the quantum theory of measurement. Their approach includes the concepts of unsharp objectification and of nonunitary transformations needed for a unifying description of various detailed investigations. The book addresses advanced students and researchers in physics and philosophy of science. In this second edition Chaps. II-IV have been substantially rewritten. In particular, an insolubility theorem for the objectification problem has been formulated in full generality, which includes unsharp object observables and unsharp pointers.

  5. An investigation of meaningful understanding and effectiveness of the implementation of Piagetian and Ausubelian theories in physics instruction

    Science.gov (United States)

    Williams, Karen Ann

    One section of college students (N = 25) enrolled in an algebra-based physics course was selected for a Piagetian-based learning cycle (LC) treatment while a second section (N = 25) studied in an Ausubelian-based meaningful verbal reception learning treatment (MVRL). This study examined the students' overall (concept + problem solving + mental model) meaningful understanding of force, density/Archimedes Principle, and heat. Also examined were students' meaningful understanding as measured by conceptual questions, problems, and mental models. In addition, students' learning orientations were examined. There were no significant posttest differences between the LC and MVRL groups for students' meaningful understanding or learning orientation. Piagetian and Ausubelian theories explain meaningful understanding for each treatment. Students from each treatment increased their meaningful understanding. However, neither group altered their learning orientation. The results of meaningful understanding as measured by conceptual questions, problem solving, and mental models were mixed. Differences were attributed to the weaknesses and strengths of each treatment. This research also examined four variables (treatment, reasoning ability, learning orientation, and prior knowledge) to find which best predicted students' overall meaningful understanding of physics concepts. None of these variables were significant predictors at the.05 level. However, when the same variables were used to predict students' specific understanding (i.e. concept, problem solving, or mental model understanding), the results were mixed. For forces and density/Archimedes Principle, prior knowledge and reasoning ability significantly predicted students' conceptual understanding. For heat, however, reasoning ability was the only significant predictor of concept understanding. Reasoning ability and treatment were significant predictors of students' problem solving for heat and forces. For density

  6. Fracture Behavior Investigation of a Typical Sandstone Under Mixed-Mode I/II Loading Using the Notched Deep Beam Bending Method

    Science.gov (United States)

    Luo, Y.; Ren, L.; Xie, L. Z.; Ai, T.; He, B.

    2017-08-01

    The brittle fracture behavior of rocks under mixed-mode loading is important in rock engineering. First, a new configuration called the notched deep beam (NDB) specimen was introduced for the fracture testing of rock materials under mixed-mode I/II loading, and a series of finite element analyses were performed to calibrate the dimensionless fracture parameters (i.e., Y I, Y II and T^{*}). The results showed that an NDB specimen subjected to three-point bending is able to generate pure mode I loading, pure mode II loading, and any mixed-mode loading in between. Then, several NDB specimens made of sandstone were used to investigate the brittle fracture behavior of rock under mixed-mode I/II loading. The fracture surfaces were theoretically described using a statistical method, and the results indicated that all the fracture surfaces generated under different mixed-mode loading were statistically identical; to some extent, these results experimentally showed that only tensile fracture occurs under mixed-mode I/II loading. The obtained fracture strengths were then analyzed using several brittle fracture criteria. The empirical criterion, maximum energy release rate criterion, generalized maximum tangential stress (GMTS) criterion, and improved R-criterion accurately predicted the fracture strength envelope of the sandstone. Finally, based on the concepts of point stress and mean stress, the micro-crack zones (MCZs) under different mixed-mode loading were theoretically estimated based on the MTS and GMTS criteria. The critical radius of MCZ in the crack propagation direction was not a constant for all mixed-mode loading conditions regardless of whether the T-stress was considered. This result suggests that the size of the core region used to predict the crack initiation direction and fracture strength based on the GMTS criterion should be chosen more carefully.

  7. Synthesis, spectral characterization, thermal investigation and electrochemical evaluation of benzilbis(carbohydrazone as Cd(II ion selective electrode

    Directory of Open Access Journals (Sweden)

    Sulekh Chandra

    2017-02-01

    Full Text Available Benzil bis(carbohydrazone (BBC has been synthesized and structurally characterized on the basis of IR, 1H NMR, mass, UV spectra and thermogravimetric analyses. BBC has been analysed electrochemically and explored as new N, N Schiff base. It plays the role of an excellent ion carrier in the construction of cadmium(II ion selective membrane sensor. This sensor shows very good selectivity and sensitivity towards cadmium ion over a wide variety of cations, including alkali, alkaline earth, transition and heavy metal ions. The response mechanism was discussed in the view of UV-spectroscopy and Electrochemical impedance spectroscopy (EIS. The proposed sensor was successfully used for the determination of cadmium in different chocolate samples.

  8. Crystal structure, Hirshfeld surfaces and DNA cleavage investigation of two copper(II) complexes containing polypyridine and salicylide ligands.

    Science.gov (United States)

    Luo, Yang-Hui; Sun, Bai-Wang

    2014-05-21

    Two copper complexes 1 [Cu2(phen)2(salicylaldehyde)2(ClO4)2] and 2 [Cu2 (2,2'-dipyridyl)2(salicylaldehyde)2(ClO4)2] have been synthesized and characterized by elemental analysis and single-crystal X-ray diffraction. These two complexes were display binuclear structure with Cu(II) ions in distorted octahedral environment but antipodal orientation of the binuclear units between them. Molecular Hirshfeld surfaces revealed that the crystal structures of 1 and 2 were supported mainly by H-H, C-H⋯π, π⋯π (C-C), and C-H⋯O intermolecular interactions. DNA cleavage experiments of complexes 1 and 2 revealed that these complexes can intercalation with DNA. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Investigation of Neuronal Cell Type-Specific Gene Expression of Ca2+/Calmodulin-dependent Protein Kinase II.

    Directory of Open Access Journals (Sweden)

    Mima Kazuko

    2002-01-01

    Full Text Available The promoter activity of the rat Ca2+/calmodulin-dependent protein kinase II gene was analyzed using the luciferase reporter gene in neuronal and non-neuronal cell lines. Neuronal cell type-specific promoter activity was found in the 5'-flanking region of &agr; and &bgr; isoform genes of the kinase. Silencer elements were also found further upstream of promoter regions. A brain-specific protein bound to the DNA sequence of the 5'-flanking region of the gene was found by gel mobility shift analysis in the nuclear extract of the rat brain, including the cerebellum, forebrain, and brainstem, but not in that of non-neuronal tissues, including liver, kidney and spleen. The luciferase expression system and gel shift analysis can be used as an additional and better index by which to monitor gene expression in most cell types.

  10. Nickel(II Complexes of Hydrazone of Isoniazid and Their Magneto-Spectral, Electrochemical, Thermal and Antimicrobial Investigations

    Directory of Open Access Journals (Sweden)

    Surendra Prasad

    2008-01-01

    Full Text Available The synthesis of novel nickel(II complexes with new ligand derived from hydrazone of isoniazid has been reported. The complexes have general compositions [Ni(L2X2] or [Ni(L3](ClO42, where L = N-isonicotinamido-furfuraldimine (INH-FFL and X=Cl− or NCS−. The ligand hydrazone behaves as neutral bidentate (N and O donor through the carbonyl oxygen and azomethine nitrogen. On the basis of elemental analysis, molecular weight determinations, magnetic susceptibility/moment, thermogravimetric, electrochemical, and spectroscopic studies, the new complexes have been characterized with octahedral geometry. The antibacterial and antifungal studies of the present complexes show that they are moderate antibacterial and antifungal agents.

  11. Solid State C-13 and H-2 NMR Investigations of Paramagnetic Ni(II)(acac)(2)L-2 Complexes

    DEFF Research Database (Denmark)

    Lennartson, A.; Christensen, Lene Ulrikke; McKenzie, C. J.

    2014-01-01

    Nine structurally related paramagnetic acetylacetonato nickel(II) complexes: [Ni(acac)(2)] and trans-[Ni(acac)(2)(X)(2)]nH/D2O, X = H2O, D2O, NH3, MeOH, PMePh2, PMe2Ph, or [dppe](1/2), n = 0 or 1, dppe = 1,2-his(diphenylphosphino)ethane, as well as cis-[Ni(F-6-acac)(2)(D2O)(2)], F-6-acac = hexafl......Nine structurally related paramagnetic acetylacetonato nickel(II) complexes: [Ni(acac)(2)] and trans-[Ni(acac)(2)(X)(2)]nH/D2O, X = H2O, D2O, NH3, MeOH, PMePh2, PMe2Ph, or [dppe](1/2), n = 0 or 1, dppe = 1,2-his(diphenylphosphino)ethane, as well as cis-[Ni(F-6-acac)(2)(D2O)(2)], F-6-acac...... = hexafluoroacetylonato, have been characterized by solid state C-13 MAS NMR spectroscopy. H-2 MAS NMR was used to probe the local hydrogen bonding network in [Ni(acac)(2)(D2O)(2)]D2O and cis-[Ni(F-6-acac)(2)(D2O)(2)]. The complexes serve to benchmark the paramagnetic shift, which can be associated with the resonances...... of atoms of the coordinated ligands. The methine (CH) and methyl (CH3) have characteristic combinations of the isotropic shift (delta) and anisotropy parameters (d, eta). The size of the anisotropy (d), which is the sum of the chemical shift anisotropy (CSA) and the paramagnetic electron-nuclei dipolar...

  12. Surfactant-copper(II) Schiff base complexes: synthesis, structural investigation, DNA interaction, docking studies, and cytotoxic activity.

    Science.gov (United States)

    Lakshmipraba, Jagadeesan; Arunachalam, Sankaralingam; Solomon, Rajadurai Vijay; Venuvanalingam, Ponnambalam; Riyasdeen, Anvarbatcha; Dhivya, Rajakumar; Akbarsha, Mohammad Abdulkader

    2015-01-01

    A series of surfactant-copper(II) Schiff base complexes (1-6) of the general formula, [Cu(sal-R2)2] and [Cu(5-OMe-sal-R2)2], {where, sal=salicylaldehyde, 5-OMe-sal=5-methoxy- salicylaldehyde, and R2=dodecylamine (DA), tetradecylamine (TA), or cetylamine (CA)} have been synthesized and characterized by spectroscopic, ESI-MS, and elemental analysis methods. For a special reason, the structure of one of the complexes (2) was resolved by single crystal X-ray diffraction analysis and it indicates the presence of a distorted square-planar geometry in the complex. Analysis of the binding of these complexes with DNA has been carried out adapting UV-visible-, fluorescence-, as well as circular dichroism spectroscopic methods and viscosity experiments. The results indicate that the complexes bind via minor groove mode involving the hydrophobic surfactant chain. Increase in the length of the aliphatic chain of the ligands facilitates the binding. Further, molecular docking calculations have been performed to understand the nature as well as order of binding of these complexes with DNA. This docking analysis also suggested that the complexes interact with DNA through the alkyl chain present in the Schiff base ligands via the minor groove. In addition, the cytotoxic property of the surfactant-copper(II) Schiff base complexes have been studied against a breast cancer cell line. All six complexes reduced the visibility of the cells but complexes 2, 3, 5, and 6 brought about this effect at fairly low concentrations. Analyzed further, but a small percentage of cells succumbed to necrosis. Of these complexes (6) proved to be the most efficient aptotoxic agent.

  13. Multispectral Detection with Metal-Dielectric Filters: An Investigation in Several Wavelength Bands with Temporal Coupled-Mode Theory

    Science.gov (United States)

    Lesmanne, Emeline; Espiau de Lamaestre, Roch; Boutami, Salim; Durantin, Cédric; Dussopt, Laurent; Badano, Giacomo

    2016-09-01

    Multispectral infrared (IR) detection is of great interest to enhance our ability to gather information from a scene. Filtering is a low-cost alternative to the complex multispectral device architectures to which the IR community has devoted much attention. Multilayer dielectric filters are standard in industry, but they require changing the thickness of at least one layer to tune the wavelength. Here, we pursue an approach based on apertures in a metallic layer of fixed thickness, in which the filtered wavelengths are selected by varying the aperture geometry. In particular, we study filters made of at least one sheet of resonating apertures in metal embedded in dielectrics. We will discuss two interesting problems that arise when one attempts to design such filters. First, metallic absorption must be taken into account. Second, the form and size of the pattern is limited by lithography. We will present some design examples and an attempt at explaining the filtering behavior based on the temporal coupled mode theory. That theory models the filter as a resonator interacting with the environment via loss channels. The transmission is solely determined by the loss rates associated with those channels. This model allows us to give a general picture of the filtering performance and compare their characteristics at different wavelength bands.

  14. An Investigation into the Roles of Theory of Mind, Emotion Regulation, and Attachment Styles in Predicting the Traits of Borderline Personality Disorder.

    Science.gov (United States)

    Ghiasi, Hamed; Mohammadi, Abolalfazl; Zarrinfar, Pouria

    2016-10-01

    Objective: Borderline personality disorder is one of the most complex and prevalent personality disorders. Many variables have so far been studied in relation to this disorder. This study aimed to investigate the role of emotion regulation, attachment styles, and theory of mind in predicting the traits of borderline personality disorder. Method: In this study, 85 patients with borderline personality disorder were selected using convenience sampling method. To measure the desired variables, the questionnaires of Gross emotion regulation, Collins and Read attachment styles, and Baron Cohen's Reading Mind from Eyes Test were applied. The data were analyzed using multivariate stepwise regression technique. Results: Emotion regulation, attachment styles, and theory of mind predicted 41.2% of the variance criterion altogether; among which, the shares of emotion regulation, attachment styles and theory of mind to the distribution of the traits of borderline personality disorder were 27.5%, 9.8%, and 3.9%, respectively.‎‎ Conclusion: The results of the study revealed that emotion regulation, attachment styles, and theory of mind are important variables in predicting the traits of borderline personality disorder and that these variables can be well applied for both the treatment and identification of this disorder.

  15. An Investigation into the Roles of Theory of Mind, Emotion Regulation, and Attachment Styles in Predicting the Traits of Borderline Personality Disorder

    Directory of Open Access Journals (Sweden)

    Hamed Ghiasi

    2016-12-01

    Full Text Available Objective: Borderline personality disorder is one of the most complex and prevalent personality disorders. Many variables have so far been studied in relation to this disorder. This study aimed to investigate the role of emotion regulation, attachment styles, and theory of mind in predicting the traits of borderline personality disorder.Method: In this study, 85 patients with borderline personality disorder were selected using convenience sampling method. To measure the desired variables, the questionnaires of Gross emotion regulation, Collins and Read attachment styles, and Baron Cohen's Reading Mind from Eyes Test were applied. The data were analyzed using multivariate stepwise regression technique.Results: Emotion regulation, attachment styles, and theory of mind predicted 41.2% of the variance criterion altogether; among which, the shares of emotion regulation, attachment styles and theory of mind to the distribution of the traits of borderline personality disorder were 27.5%, 9.8%, and 3.9%, respectively.‎‎Conclusion: The results of the study revealed that emotion regulation, attachment styles, and theory of mind are important variables in predicting the traits of borderline personality disorder and that these variables can be well applied for both the treatment and identification of this disorder.

  16. An Investigation into the Roles of Theory of Mind, Emotion Regulation, and Attachment Styles in Predicting the Traits of Borderline Personality Disorder

    Science.gov (United States)

    Ghiasi, Hamed; Mohammadi, Abolalfazl; Zarrinfar, Pouria

    2016-01-01

    Objective: Borderline personality disorder is one of the most complex and prevalent personality disorders. Many variables have so far been studied in relation to this disorder. This study aimed to investigate the role of emotion regulation, attachment styles, and theory of mind in predicting the traits of borderline personality disorder. Method: In this study, 85 patients with borderline personality disorder were selected using convenience sampling method. To measure the desired variables, the questionnaires of Gross emotion regulation, Collins and Read attachment styles, and Baron Cohen's Reading Mind from Eyes Test were applied. The data were analyzed using multivariate stepwise regression technique. Results: Emotion regulation, attachment styles, and theory of mind predicted 41.2% of the variance criterion altogether; among which, the shares of emotion regulation, attachment styles and theory of mind to the distribution of the traits of borderline personality disorder were 27.5%, 9.8%, and 3.9%, respectively.‎‎ Conclusion: The results of the study revealed that emotion regulation, attachment styles, and theory of mind are important variables in predicting the traits of borderline personality disorder and that these variables can be well applied for both the treatment and identification of this disorder. PMID:28050180

  17. Phase II RCRA Facility Investigation Report, Tooele Army Depot-North Area, Group A, Suspected Releases SWMUs; Volume 1 - Text

    National Research Council Canada - National Science Library

    Shank, David

    1997-01-01

    .... The generated data were used to perform risk assessments for each of the investigated SWMUs. A total of 299 soil samples, two sediment samples, seven water samples, and two total suspended particulate (air filter...

  18. THE PROBLEM OF ENCOURAGING EDUCATIONAL ACTIVITY AS A WAY OF INVESTIGATING SOME INTERPLAY BETWEEN SOCIOCULTURAL THEORY AND SECOND LANGUAGE ACQUISITION

    Directory of Open Access Journals (Sweden)

    Chernova, N.A.

    2016-06-01

    Full Text Available The purpose of the article is to outline the core concepts of a subject intension, molding and development, being also important to understanding Vygotsky’s view of cognitive development who clearly suggests that it is inseparably linked with speech intellectual activity and because of it is reality reflection as if refracted in the light of linguistic meaning. As a result, communicative collaboration with adults or peers that are more skilled contributes to the development of self-regulation, that is, the capacity for independent problem solving and self-directed activity. Using sociocultural theory and its tenets as a framework, we would see a highly interactive language classroom, where the students’ zone of proximal development is identified through such strategies as “portfolios”, and “dialogue journals”.

  19. Numerical investigations of signal-spectrum shaping based on conformal profile theory in optical parametric chirped pulse amplification

    Science.gov (United States)

    Li, Wenqi; Yu, Lianghong; Peng, Chun; Liang, Xiaoyan

    2017-11-01

    We proposed a theoretical description and numerical model of signal-spectrum shaping based on conformal profile theory and the three-dimensional coupling wave equations for improving the performance of optical parametric chirped pulse amplification (OPCPA). Using our model, we executed quantitative simulations of signal-spectrum shaping and compared the differences of spatiotemporal amplification characteristics between a shaped signal-spectrum and Gaussian signal-spectrum of an OPCPA based on LiB3O5 near 800 nm. By comparison, we found that the conversion efficiency from pump to signal can be dramatically boosted via signal-spectrum shaping. Meanwhile the amplified-spectrum profile, as well as the Fourier-limited pulse, can be improved significantly. We also found that the spatial spot profiles, for injecting a shaped signal or a Gaussian signal in OPCPA, are nearly the same before the saturation regime and at the maximum conversion efficiency or output energy.

  20. Effects of state anxiety on performance using a task-switching paradigm: an investigation of attentional control theory.

    Science.gov (United States)

    Derakshan, Nazanin; Smyth, Sinéad; Eysenck, Michael W

    2009-12-01

    Low- and high-anxious participants performed arithmetical tasks under task-switching or nontask-switching conditions. These tasks were low or high in complexity. The task on each trial was either explicitly cued or not cued. We assumed that demands on attentional control would be greater in the task-switching condition than in the nontask-switching condition, and would be greater with high-complexity tasks than with low-complexity ones. We also assumed that demands on attentional control would be greater when cues were absent rather than present. According to attentional control theory (Eysenck, Derakshan, Santos, & Calvo, 2007), anxiety impairs attentional control processes required to shift attention optimally within and between tasks. We predicted that there would be greater negative effects of high state anxiety in the task-switching condition than in the nontask-switching condition. Our theoretical predictions were supported, suggesting that state anxiety reduces attentional control.

  1. Design Theory in Information Systems

    OpenAIRE

    Shirley Gregor

    2002-01-01

    The aim of this paper is to explore an important category of information systems knowledge that is termed “design theory”. This knowledge is distinguished as the fifth of five types of theory: (i) theory for analysing and describing, (ii) theory for understanding, (iii) theory for predicting, (iv) theory for explaining and predicting, and (v) theory for design and action. Examples of design theory in information systems are provided, with associated research methods. The limited understanding...

  2. Comparative photophysical investigation of oxygen and sulfur as covalent linkers on octaalkylamino substituted zinc(II) phthalocyanines.

    Science.gov (United States)

    Strassert, Cristian Alejandro; Bilmes, Gabriel Mario; Awruch, Josefina; Dicelio, Lelia Elina

    2008-06-01

    This work describes a systematic comparison of oxygen and sulfur as covalent linkers on octasubstituted zinc(II) phthalocyaninates. Most photophysical parameters that make phthalocyanines technologically relevant, e.g. molar absorption coefficients, fluorescence, triplet and singlet oxygen quantum yields, are essentially unaffected by the substitution. The energy content of the first triplet state was observed to be close to the first singlet state of molecular oxygen for both spacers, as follows from photoacoustic determinations. Nonetheless, a bathochromic shift of 30 nm in the absorption and emission maxima, and of 60 nm in the triplet-triplet absorption spectra were observed when alkyloxyl and alkylsulfanyl moieties were alternatively present. Fluorescence quantum yields proved to be much more sensitive towards aggregation than the absorption spectra. Therefore, a novel fluorescence data analysis provided aggregation parameters and photophysical properties of the monomeric species. It was observed that the tendency towards dimerization is slightly higher with sulfur linkers. These results set a foundation for the rational design of conveniently substituted phthalocyaninates with different connectors between the macrocycle and the side chains.

  3. Level II Cultural Resource investigation for the Texoma Distribution Enhancements project, Cameron and Calcasieu Parishes, Louisiana: Final report

    Energy Technology Data Exchange (ETDEWEB)

    LeeDecker, C. H.; Holland, C. C.

    1987-10-01

    A Level II Cultural Resource Survey was completed for the Texoma Distribution Enhancements project, located in Cameron and Calcasieu Parishes, Louisiana. The 13-mile pipeline extends from Strategic Petroleum Reserve No. 3 to a terminus near Vincent Landing. Located in Louisiana's southwest coastal zone, the pipeline will traverse extensive marsh lands as well as upland prairie terrace areas. Present land use within the project area consists primarily of undeveloped marsh land and cattle range. The study methods included background research, intensive pedestrian survey with systematic shovel testing, a boat survey, and laboratory analysis of recovered artifact collections. One historic site, 16CU205, was identified during the field survey, and it was tested for National Register eligibility. The site is assignable to the Industrialization and Modernization (1890-1940) Cultural Unit. Archaeological testing indicates that it is a rural residence or farmstead, with a house and one outbuilding within the proposed right-of-way. The site lacks significant historical association and sufficient archaeological integrity to merit inclusion on the National Register of Historic Places. Four standing structures were also identified during the field survey. The structures are agricultural outbuildings, less than 40 years in age, that possess no architectural distinction or historical association. They have been documented photographically and by scaled plan drawings, but do not merit additional study prior to their destruction. 24 refs., 15 figs., 3 tabs.

  4. Investigate the ultrasound energy assisted adsorption mechanism of nickel(II) ions onto modified magnetic cobalt ferrite nanoparticles: Multivariate optimization.

    Science.gov (United States)

    Mehrabi, Fatemeh; Alipanahpour Dil, Ebrahim

    2017-07-01

    In present study, magnetic cobalt ferrite nanoparticles modified with (E)-N-(2-nitrobenzylidene)-2-(2-(2-nitrophenyl)imidazolidine-1-yl) ethaneamine (CoFe2O4-NPs-NBNPIEA) was synthesized and applied as novel adsorbent for ultrasound energy assisted adsorption of nickel(II) ions (Ni2+) from aqueous solution. The prepared adsorbent characterized by Fourier transforms infrared spectroscopy (FT-IR), transmission electron microscope (TEM), vibrating sample magnetometer (VSM) and X-ray diffraction (XRD). The dependency of adsorption percentage to variables such as pH, initial Ni2+ ions concentration, adsorbent mass and ultrasound time were studied with response surface methodology (RSM) by considering the desirable functions. The quadratic model between the dependent and independent variables was built. The proposed method showed good agreement between the experimental data and predictive value, and it has been successfully employed to adsorption of Ni2+ ions from aqueous solution. Subsequently, the experimental equilibrium data at different concentration of Ni2+ ions and 10mg amount of adsorbent mass was fitted to conventional isotherm models like Langmuir, Freundlich, Tempkin, Dubinin-Radushkevich and it was revealed that the Langmuir is best model for explanation of behavior of experimental data. In addition, conventional kinetic models such as pseudo-first and second-order, Elovich and intraparticle diffusion were applied and it was seen that pseudo-second-order equation is suitable to fit the experimental data. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. Creation of a 3Mn/1Fe Cluster in the Oxygen-Evolving Complex of Photosystem II and Investigation of its Functional Activity

    Energy Technology Data Exchange (ETDEWEB)

    Seibert, Michael [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Semin, B. K. [Lomonosov Moscow State University; Davletshina, L. N. [Lomonosov Moscow State University; Rubin, A. B. [Lomonosov Moscow State University

    2017-11-11

    Extraction of Mn cations from the oxygen-evolving complex (OEC) of Ca-depleted PSII membranes (PSII[-Ca,4Mn]) by reductants like hydroquinone (H2Q) occurs with lower efficiency at acidic pH (2Mn/reaction center [RC] are extracted at pH 5.7) than at neutral pH (3Mn/RC are extracted at pH 6.5) [Semin et al. Photosynth. Res. 125 (2015) 95]. Fe(II) also extracts Mn cations from PSII(-Ca,4Mn), but only 2Mn/RC at pH 6.5, forming a heteronuclear 2Mn/2Fe cluster [Semin and Seibert, J. Bioenerg. Biomembr. 48 (2016) 227]. Here we investigated the efficiency of Mn extraction by Fe(II) at acidic pH and found that Fe(II) cations can extract only 1Mn/RC from PSII(-Ca,4Mn) membranes at pH 5.7, forming a 3Mn/1Fe cluster.

  6. Theoretical investigation of GaAsBi/GaAsN tunneling field-effect transistors with type-II staggered tunneling junction

    Science.gov (United States)

    Wang, Yibo; Liu, Yan; Han, Genquan; Wang, Hongjuan; Zhang, Chunfu; Zhang, Jincheng; Hao, Yue

    2017-06-01

    We investigate GaAsBi/GaAsN system for the design of type-II staggered hetero tunneling field-effect transistor (hetero-TFET). Strain-symmetrized GaAsBi/GaAsN with effective lattice match to GaAs exhibits a type-II band lineup, and the effective bandgap EG,eff at interface is significantly reduced with the incorporation of Bi and N elements. The band-to-band tunneling (BTBT) rate and drive current of GaAsBi/GaAsN hetero-TFETs are boosted due to the utilizing of the type-II staggered tunneling junction with the reduced EG,eff. Numerical simulation shows that the drive current and subthreshold swing (SS) characteristics of GaAsBi/GaAsN hetero-TFETs are remarkably improved by increasing Bi and N compositions. The dilute content GaAs0.85Bi0.15/GaAs0.92N0.08 staggered hetero-nTFET achieves 7.8 and 550 times higher ION compared to InAs and In0.53Ga0.47As homo-TFETs, respectively, at the supply voltage of 0.3 V. GaAsBi/GaAsN heterostructure is a potential candidate for high performance TFET.

  7. Investigating Students' Mental Models and Knowledge Construction of Microscopic Friction. II. Implications for Curriculum Design and Development

    Science.gov (United States)

    Corpuz, Edgar D.; Rebello, N. Sanjay

    2011-01-01

    Our previous research showed that students' mental models of friction at the atomic level are significantly influenced by their macroscopic ideas. For most students, friction is due to the meshing of bumps and valleys and rubbing of atoms. The aforementioned results motivated us to further investigate how students can be helped to improve their…

  8. Exact ensemble density functional theory for excited states in a model system: investigating the weight dependence of the correlation energy

    CERN Document Server

    Deur, Killian; Fromager, Emmanuel

    2016-01-01

    Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple excitations, for example, can be easily taken into account in an ensemble), eDFT is not standard which is essentially due to the lack of reliable approximate exchange-correlation (xc) functionals for ensembles. Following Burke and coworkers [Phys. Rev. B 93, 245131 (2016)], we propose in this work to construct an exact eDFT for the nontrivial asymmetric Hubbard dimer, thus providing more insight into the weight dependence of the ensemble xc energy in various correlation regimes. For that purpose, an exact analytical expression for the weight-dependent ensemble exchange energy has been derived. The complementary exact ensemble correlation energy has been computed by means of Legendre-Fenchel transforms. Interesting features like discontinuities in the ensemble xc potential in the...

  9. Density functional theory investigation of negative differential resistance and efficient spin filtering in niobium-doped armchair graphene nanoribbons.

    Science.gov (United States)

    Kumar, Jitendra; Nemade, Harshal B; Giri, P K

    2017-11-08

    Using density functional theory calculations in combination with a non-equilibrium Green's function method, we explore the transport properties of a niobium-doped (∼3.57%) armchair graphene nanoribbon of dimer length 7 in a two-terminal device configuration. The band structure of the supercell with niobium atoms showed spin splitting near the Fermi level. The spin-dependent transport properties and spin-resolved band structure of electrodes with applied bias values were calculated to understand the spin filter and the negative differential resistance (NDR) effect. The spin filter efficiency of the device was found to be more than 95% in the applied voltage range of 0.15 V to 0.5 V for the antiparallel configuration, and the device is suitable as an efficient spin filter at room temperature. The parallel configuration has a higher range, 0 V to 0.5 V, with an efficiency more than 70%. The peak-to-valley ratios in the parallel configuration for spin-up and spin-down currents were 4.5 and 17.8, respectively, while in the antiparallel configuration, the values were 4.57 and 37.5, respectively. The combined NDR characteristic showed figure of merit with a peak current density of ∼6 mA μm(-1) and a PVR of ∼4.6, useful for logical application. Our findings open a new way to produce multifunctional spintronic devices based on niobium-doped armchair graphene nanoribbons.

  10. Architecture of Kepler's Multi-transiting Systems: II. New investigations with twice as many candidates

    Energy Technology Data Exchange (ETDEWEB)

    Fabrycky, Daniel C.; Lissauer, Jack J.; Ragozzine, Darin; Rowe, Jason F.; Steffen, Jason H.; Agol, Eric; Barclay, Thomas; Batalha, Natalie; Borucki, William; Ciardi, David R.; Ford, Eric B.; Gautier, Thomas N.; Geary, John C.; Holman, Matthew J.; Jenkins, Jon M.; Li, Jie; Morehead, Robert C.; Morris, Robert L.; Shporer, Avi; Smith, Jeffrey C.; Still, Martin; Van Cleve, Jeffrey

    2014-07-16

    Having discovered 885 planet candidates in 361 multiple-planet systems, Kepler has made transits a powerful method for studying the statistics of planetary systems. The orbits of only two pairs of planets in these candidate systems are apparently unstable. This indicates that a high percentage of the candidate systems are truly planets orbiting the same star, motivating physical investigations of the population. Pairs of planets in this sample are typically not in orbital resonances. However, pairs with orbital period ratios within a few percent of a first-order resonance (e.g. 2:1, 3:2) prefer orbital spacings just wide of the resonance and avoid spacings just narrow of the resonance. Finally, we investigate mutual inclinations based on transit duration ratios. We infer that the inner planets of pairs tend to have a smaller impact parameter than their outer companions, suggesting these planetary systems are typically coplanar to within a few degrees.

  11. Investigating students’ mental models and knowledge construction of microscopic friction. II. Implications for curriculum design and development

    OpenAIRE

    Edgar D. Corpuz; N. Sanjay Rebello

    2011-01-01

    Our previous research showed that students’ mental models of friction at the atomic level are significantly influenced by their macroscopic ideas. For most students, friction is due to the meshing of bumps and valleys and rubbing of atoms. The aforementioned results motivated us to further investigate how students can be helped to improve their present models of microscopic friction. Teaching interviews were conducted to study the dynamics of their model construction as they interacted with t...

  12. Type II universal spacetimes

    Science.gov (United States)

    Hervik, S.; Málek, T.; Pravda, V.; Pravdová, A.

    2015-12-01

    We study type II universal metrics of the Lorentzian signature. These metrics simultaneously solve vacuum field equations of all theories of gravitation with the Lagrangian being a polynomial curvature invariant constructed from the metric, the Riemann tensor and its covariant derivatives of an arbitrary order. We provide examples of type II universal metrics for all composite number dimensions. On the other hand, we have no examples for prime number dimensions and we prove the non-existence of type II universal spacetimes in five dimensions. We also present type II vacuum solutions of selected classes of gravitational theories, such as Lovelock, quadratic and L({{Riemann}}) gravities.

  13. The application of porous-media theory to the investigation of time-dependent diffusion in in vivo systems.

    Science.gov (United States)

    Helmer, K G; Dardzinski, B J; Sotak, C H

    1995-01-01

    Recent developments in solid-boundary porous-media theory have shown that useful structural information can be extracted from the time-dependent diffusion coefficient, D(t), of the fluid filling the interstitial space. This theoretical framework provides a basis from which to understand the results from diffusion experiments performed in other types of systems (e.g. biological). Structural information about porous media can be obtained from the short-time behavior of D(t) in the form of the ratio of the surface area to pore volume, S/V. The long-time behavior of D(t) in porous media provides an indirect measure of the macroscopic structure. In this case, the long-time diffusion coefficient, D(eff), reflects the tortuosity, T, of the medium; a property of both the connectivity of the diffusion paths and the volume fraction of the sample. Measurements of D(t) were performed in RIF-1 tumors, using both spectroscopy and imaging, and the data were used to calculate S/V and T. The results were compared with histological sections in order to correlate S/V and T with differences in tissue structure (i.e. necrotic vs non-necrotic tumor tissue). Based on spectroscopic measurements, there is a trend towards decreasing S/V and T with increasing tumor volume, consistent with the interpretation that water in necrotic tissue is experiencing relatively fewer restricting barriers (as compared to non-necrotic tumor tissue). Based on D(t) maps generated from RIF-1 tumors, D(eff), and hence T appears to be much more sensitive than S/V in differentiating between necrotic and non-necrotic tissue. In addition to characterizing diseased tissue, S/V and particularly T appear to be sensitive to structural changes that would accompany tumor treatment and should therefore provide a useful tool for monitoring the progress of therapeutic interventions.

  14. Synthesis and structure of 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions

    Science.gov (United States)

    Debnath, Diptanu; Roy, Subhadip; Purkayastha, Atanu; Bauzá, Antonio; Choudhury, Rupasree; Ganguly, Rakesh; Frontera, Antonio; Misra, Tarun Kumar

    2017-08-01

    The azo-derivative, 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil (HL) containing 6-aminouracil (a biomolecule) and sulfonamide functionality (commonly found in sulfa-drugs), and its Ni(II) complex, NiIIL2 were synthesized. Single-crystal X-ray diffraction studies show that the ligand (HL) consists of an E conformation about the azo-linkage with a nearly planar geometry and the complex possesses distorted square planar geometry. The H-bonded underlying networks of HL and NiIIL2 were topologically classified revealing distinct topological types, namely tts and hxl, respectively. Moreover, topology of molecular packings in HL and NiIIL2 has also been discussed. Density functional theory (DFT) calculations, at the M06-2X/def2TZVP level of theory, are employed to characterize a great variety of non-covalent interactions that explicitly show the importance of antiparallel stacking interactions established by π--π+ interactions and H-bonds in the self-assembled dimmers in HL and lp-π/C-H⋯π interactions in NiIIL2. The results of NMR and UV-vis spectroscopies evidence that the ligand exists in hydrazone-imine-keto (B) tautomeric form in solution. The ligand absorption bands consist of the overlapping bands of π→π* and n→π* transitions. The complex experiences electronic transitions that consist of basically ILCT in character with some sort of participation of the atomic d-orbitals of the nickel. The pKa value of the ligand is found to be 4.09.

  15. A novel method for investigating the repulsive and attractive parts of cubic equations of state and the combining rules used with the vdW-1f theory

    DEFF Research Database (Denmark)

    Kontogeorgis, Georgios; Philippos, Coutsikos; Vassilis, Harismiadis

    1998-01-01

    A novel method for investigating the performance of the repulsive and attractive terms of a cubic equation of state (EoS) along with different combining rules for the cross covolume (b(12)) and cross-energy (a(12)) parameters used with the van der Waals one-fluid theory is presented. The method......(c-fv) values with the experimental ones suggest that the van der Waals (vdW) repulsive term is applicable not only to mixtures with spherical molecules, as originally suggested by van der Waals, but also to very asymmetric ones. On the other hand, the attractive term leads to gamma(res) values that can...

  16. A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

    Science.gov (United States)

    Parlak, Cemal; Alver, Özgür

    2017-06-01

    Amantadine is a well-known drug for its treatment effect on Parkinson's disease and influenza infection or hepatitis. Heteroatom doped fullerenes have been extensively examined for their possible usage in sensor technology and medical applications as drug delivery vehicles. In this research, pristine and B, Al, Si, Ga, Ge doped C60 fullerenes and their interaction with amantadine drug molecule were investigated based on the density functional theory calculations. Findings suggest that doped C60 fullerenes might be used to detect the presence of amantadine and they might be used as drug delivery vehicles because of their moderately high adsorption energies with amantadine.

  17. Investigating the genetic basis of theory of mind (ToM: the role of catechol-O-methyltransferase (COMT gene polymorphisms.

    Directory of Open Access Journals (Sweden)

    Haiwei Xia

    Full Text Available The ability to deduce other persons' mental states and emotions which has been termed 'theory of mind (ToM' is highly heritable. First molecular genetic studies focused on some dopamine-related genes, while the genetic basis underlying different components of ToM (affective ToM and cognitive ToM remain unknown. The current study tested 7 candidate polymorphisms (rs4680, rs4633, rs2020917, rs2239393, rs737865, rs174699 and rs59938883 on the catechol-O-methyltransferase (COMT gene. We investigated how these polymorphisms relate to different components of ToM. 101 adults participated in our study; all were genetically unrelated, non-clinical and healthy Chinese subjects. Different ToM tasks were applied to detect their theory of mind ability. The results showed that the COMT gene rs2020917 and rs737865 SNPs were associated with cognitive ToM performance, while the COMT gene rs5993883 SNP was related to affective ToM, in which a significant gender-genotype interaction was found (p = 0.039. Our results highlighted the contribution of DA-related COMT gene on ToM performance. Moreover, we found out that the different SNP at the same gene relates to the discriminative aspect of ToM. Our research provides some preliminary evidence to the genetic basis of theory of mind which still awaits further studies.

  18. Investigating the Views of Male Students on Using Bicycles Based on the Theory of Planned Behavior in Yazd University of Medical Sciences, 2012

    Directory of Open Access Journals (Sweden)

    MH Baghianimoghadam

    2014-11-01

    Full Text Available Introduction: Today, it is somewhat possible for general Population to use bicycle as a means of transportation or sport. Physical activity is considered as an important strategy for the prevention and treatment of obesity and other critical metabolic diseases in the different ages of life. Since the Theory of Planned Behavior assesses perceived control beliefs about behaviors, it seems appropriate to study exercise. In the study, the views of male students - as a group which are affective on community norms- about bicycle use were investigated. Method: In this cross-sectional study 250 male students in Yazd University of Medical Sciences responded to a researcher made questionnaire which was designed for assessing their views about bicycle use, based on the Theory of Planned Behavior. The data were analyzed using SPSS v16. Results: The mean age of participants was 23. 01± 3. 83. Findings revealed that the scale means of the theory constructs were as follows: behavioral intention: 8. 54 ±3. 9, Attitude: 2. 97 ± 15. 2, subjective norm: 12. 1± 2. 9 and perceived behavioral control: 17. 5 ±4. 6. Regression analysis indicated that attitude and subjective norm explained 29. 7% of behavioral intention variations (P<0. 001. Conclusion: According to results which indicated that Attitude and subjective norm had more powerful relationship with and predictive power of behavioral intention about using bicycle it is recommended that cultural activities and interventions may be effective to promote using bicycle among students.

  19. Synthesis, Spectral Characterization, SEM, Antimicrobial, Antioxidative Activity Evaluation, DNA Binding and DNA Cleavage Investigation of Transition Metal(II) Complexes Derived from a tetradentate Schiff base bearing thiophene moiety.

    Science.gov (United States)

    Abdel Aziz, Ayman A; Seda, Sabry H

    2017-05-01

    A novel series of Co(II), Ni(II), Cu(II) and Zn(II) mononuclear complexes have been synthesized involving a potentially tetradentate Schiff base ligand, which was obtained by condensation of 2-aminophenol with 2,5-thiophene-dicarboxaldehyde. The complexes were synthesized via reflux reaction of methanolic solution of the appropriate Schiff base ligand with one equivalent of corresponding metal acetate salt. Based on different techniques including micro analysis, FT-IR, NMR, UV-Vis, ESR, ESI-mass and conductivity measurements, four-coordinated geometry was assigned for all complexes. Spectroscopic data have shown that, the reported Schiff base coordinated to metal ions as a dibasic tetradentate ligand through the phenolic oxygen and the azomethine nitrogen. The antimicrobial activities of the parent ligand and its complexes were investigated by using the agar disk diffusion method. Antioxidation properties of the novel complexes were investigated and it was found that all the complexes have good radical scavenging properties. The binding of complexes to calf thymus DNA (CT-DNA) was investigated by absorption, emission and viscosity measurements. Binding studies have shown that all the complexes interacted with CT-DNA via intercalation mode and the binding affinity varies with relative order as Cu(II) complex > Co(II) complex > Zn(II) complex > Ni(II) complex. Furthermore, DNA cleavage properties of the metal complexes were also investigated. The results suggested the possible utilization of novel complexes for pharmaceutical applications.

  20. Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications

    Directory of Open Access Journals (Sweden)

    Lee-Wei Yang

    2008-01-01

    Full Text Available Molecular dynamics (MD simulation has remained the most indispensable tool in studying equilibrium/non-equilibrium conformational dynamics since its advent 30 years ago. With advances in spectroscopy accompanying solved biocomplexes in growing sizes, sampling their dynamics that occur at biologically interesting spatial/temporal scales becomes computationally intractable; this motivated the use of coarse-grained (CG approaches. CG-MD models are used to study folding and conformational transitions in reduced resolution and can employ enlarged time steps due to the a bsence of some of the fastest motions in the system. The Boltzmann-Inversion technique, heavily used in parameterizing these models, provides a smoothed-out effective potential on which molecular conformation evolves at a faster pace thus stretching simulations into tens of microseconds. As a result, a complete catalytic cycle of HIV-1 protease or the assembly of lipid-protein mixtures could be investigated by CG-MD to gain biological insights. In this review, we survey the theories developed in recent years, which are categorized into Folding-based and Molecular-Mechanics-based. In addition, physical bases in the selection of CG beads/time-step, the choice of effective potentials, representation of solvent, and restoration of molecular representations back to their atomic details are systematically discussed.

  1. Final Report for 3-year grant no. DE-FG05-85ER40226. Investigations in Elementary Particle Theory.

    Energy Technology Data Exchange (ETDEWEB)

    Kephart, Thomas W. [Vanderbilt Univ., Nashville, TN (United States); Scherrer, Robert J. [Vanderbilt Univ., Nashville, TN (United States); Weiler, Thomas J. [Vanderbilt Univ., Nashville, TN (United States)

    2014-11-23

    The research interests of our three Co-PI’s complement each other very well. Kephart works mainly on models of particle unification in four or higher dimensions, on aspects of gravity such as inflation, black-holes, and the very early Universe, and on applications of knot theory and topology to various physical systems (including gluon dynamics). Scherrer works mainly on aspects of the intermediate-aged Universe, including dark matter and dark energy, and particle physics in the early Universe. Weiler works mainly on neutrino physics, dark matter signatures, and extreme particle-astrophysics in the late Universe, including origins of the highest-energy cosmic-rays and gamma-rays, and the future potential of neutrino astrophysics. Kephart and Weiler have lately devoted some research attention to the LHC and its reach for probing physics beyond the Standard Model. During the 3-year funding period, our grant supported one postdoc (Chiu Man Ho) and partially supported two students, Peter Denton and Lingjun Fu. Chiu Man collaborated with all three of the Co-PI’s during the 3-year funding period and published 16 refereed papers. Chiu Man has gone on to a postdoc with Steve Hsu at Michigan State University. Denton and Fu will both receive their PhDs during the 2014-15 academic year. The total number of our papers published in refereed journals by the three co-PIs during the period of this grant (2011-present) is 54. The total number of talks given by the group members during this time period, including seminars, colloquia, and conference presentations, is 47. Some details of the accomplishments of our DOE funded researchers during the grant period include Weiler being named a Simons Fellow in 2013. He presented an invited TEDx talk in 2012. His paper on closed timelike curves (2013) garnered a great deal of national publicity. Scherrer’s paper on the “little rip” (2011) fostered a new area of cosmological research, and the name “little rip” has now entered

  2. A functional magnetic resonance imaging investigation of theory of mind impairments in patients with temporal lobe epilepsy.

    Science.gov (United States)

    Hennion, Sophie; Delbeuck, Xavier; Koelkebeck, Katja; Brion, Marine; Tyvaert, Louise; Plomhause, Lucie; Derambure, Philippe; Lopes, Renaud; Szurhaj, William

    2016-12-01

    Although patients with mesial temporal lobe epilepsy (mTLE) are known to have theory of mind (ToM) impairments, the latter's neural functional bases have yet to be explored. We used functional magnetic resonance imaging (fMRI) to gain insights into the neural dysfunction associated with ToM impairments in patients with mTLE. Twenty-five patients (12 and 13 with right and left mTLE, respectively) and 25 healthy controls performed the "animated shapes" task during fMRI. This complex ToM task requires both explicit reasoning about mental states and implicit processing of information on biological motion and action. The animated shapes evoke both ToM and non-ToM interaction perception, and the corresponding neural activation patterns were compared. Behavioral performance (i.e. categorization of the interactions) was also recorded. Relative to healthy controls, both patients with right and left mTLE were impaired in categorizing ToM interactions. The fMRI results showed that both patients with right and left mTLE had less intense neural activation (relative to controls) in regions involved in the implicit component of ToM processes (i.e. the fusiform gyrus in patients with right mTLE and the supplementary motor area in patients with left mTLE). In patients with right mTLE, we also observed more intense activation (relative to controls) in regions involved in the explicit component of ToM processes (i.e. the dorsal medial prefrontal cortex); age at onset of epilepsy also mediated activation in regions involved in the explicit component (i.e. the ventral medial prefrontal cortex and the temporoparietal junction). Patients with left mTLE displayed greater activation of the contralateral mesial regions (relative to controls); we speculate that this may correspond to the deployment of a compensatory mechanism. This study provides insights into the disturbances of the implicit/explicit ToM neural network in patients with mTLE. These impairments in the ToM neural network

  3. Theoretical Investigations in Nonlinear Quantum Optics, Theory of Measurement, and Pulsations of General Relativistic Models of Neutron Stars

    Science.gov (United States)

    Schumaker, Bonny Laura

    This thesis is a collection of six papers. The first four constitute the heart of the thesis; they are concerned with quantum mechanical properties of certain harmonic-oscillator states. The first paper is a discourse on single-mode and two-mode Gaussian pure states (GPS), states produced when harmonic oscillators in their ground states are exposed to potentials that are linear or quadratic in oscillator position and momentum variables (creation and annihilation operators). The second and third papers develop a formalism for analyzing two-photon devices (e.g., parametric amplifiers and phase-conjugate mirrors), in which photons in the output modes arise from two-photon transitions, i.e., are created or destroyed two at a time. The states produced by such devices are single-mode and two -mode "squeezed states", special kinds of GPS whose low -noise properties make them attractive for applications in such fields as optical communications and gravitational wave detection. The fourth paper is an analysis of the noise in homodyne detection, a phase-sensitive detection scheme in which the special properties of (single-mode) squeezed states are revealed as an improved signal-to-noise ratio relative to that obtained with coherent states (the states produced, e.g., by a laser). The fifth and sixth papers deal with problems of a different nature from that of the previous papers. The fifth paper considers the validity of the "standard quantum limit" (SQL) for measurements which monitor the position of a free mass. It shows specifically that when the pre -measurement wave functions of the free mass and the measuring apparatus(es) are Gaussian (in the general sense, which includes so-called "contractive states"), measurements described by linear couplings to the position or to both the position and momentum are limited by the SQL. The sixth paper develops the mathematical theory of torsional (toroidal) oscillations in fully general relativistic, nonrotating, spherical stellar

  4. Exploring racial/ethnic differences in substance use: a preliminary theory-based investigation with juvenile justice-involved youth

    Science.gov (United States)

    2011-01-01

    Background Racial/ethnic differences in representation, substance use, and its correlates may be linked to differential long-term health outcomes for justice-involved youth. Determining the nature of these differences is critical to informing more efficacious health prevention and intervention efforts. In this study, we employed a theory-based approach to evaluate the nature of these potential differences. Specifically, we hypothesized that (1) racial/ethnic minority youth would be comparatively overrepresented in the juvenile justice system, (2) the rates of substance use would be different across racial/ethnic groups, and (3) individual-level risk factors would be better predictors of substance use for Caucasian youth than for youth of other racial/ethnic groups. Methods To evaluate these hypotheses, we recruited a large, diverse sample of justice-involved youth in the southwest (N = 651; M age = 15.7, SD = 1.05, range = 14-18 years); 66% male; 41% Hispanic, 24% African American, 15% Caucasian, 11% American Indian/Alaska Native). All youth were queried about their substance use behavior (alcohol, marijuana, tobacco, illicit hard drug use) and individual-level risk factors (school involvement, employment, self-esteem, level of externalizing behaviors). Results As predicted, racial/ethnic minority youth were significantly overrepresented in the juvenile justice system. Additionally, Caucasian youth reported the greatest rates of substance use and substance-related individual-level risk factors. In contrast, African American youth showed the lowest rates for substance use and individual risk factors. Contrary to predictions, a racial/ethnic group by risk factor finding emerged for only one risk factor and one substance use category. Conclusions This research highlights the importance of more closely examining racial/ethnic differences in justice populations, as there are likely to be differing health needs, and subsequent treatment approaches, by racial/ethnic group

  5. Statistical investigation of simulated intestinal fluid composition on the equilibrium solubility of biopharmaceutics classification system class II drugs.

    Science.gov (United States)

    Khadra, Ibrahim; Zhou, Zhou; Dunn, Claire; Wilson, Clive G; Halbert, Gavin

    2015-01-25

    A drug's solubility and dissolution behaviour within the gastrointestinal tract is a key property for successful administration by the oral route and one of the key factors in the biopharmaceutics classification system. This property can be determined by investigating drug solubility in human intestinal fluid (HIF) but this is difficult to obtain and highly variable, which has led to the development of multiple simulated intestinal fluid (SIF) recipes. Using a statistical design of experiment (DoE) technique this paper has investigated the effects and interactions on equilibrium drug solubility of seven typical SIF components (sodium taurocholate, lecithin, sodium phosphate, sodium chloride, pH, pancreatin and sodium oleate) within concentration ranges relevant to human intestinal fluid values. A range of poorly soluble drugs with acidic (naproxen, indomethacin, phenytoin, and piroxicam), basic (aprepitant, carvedilol, zafirlukast, tadalafil) or neutral (fenofibrate, griseofulvin, felodipine and probucol) properties have been investigated. The equilibrium solubility results determined are comparable with literature studies of the drugs in either HIF or SIF indicating that the DoE is operating in the correct space. With the exception of pancreatin, all of the factors individually had a statistically significant influence on equilibrium solubility with variations in magnitude of effect between the acidic and basic or neutral compounds and drug specific interactions were evident. Interestingly for the neutral compounds pH was the factor with the second largest solubility effect. Around one third of all the possible factor combinations showed a significant influence on equilibrium solubility with variations in interaction significance and magnitude of effect between the acidic and basic or neutral compounds. The least number of significant media component interactions were noted for the acidic compounds with three and the greatest for the neutral compounds at seven

  6. Evaluating the use of Snoezelen and chronic pain: the findings of an investigation into its use (Part II).

    Science.gov (United States)

    Schofield, P; Davies, B; Hutchinson, R

    1998-10-01

    This is the second of two papers which describes a research project which was designed to evaluate the use of Snoezelen for the management of chronic pain. Part I explored the concepts underpinning both chronic pain and the Snoezelen itself which subsequently resulted in the development of an appropriate study design. The purpose of the study was to compare the use of Snoezelen for the management of chronic pain as a potential relaxation and distraction strategy, compared to the traditional relaxation approach used within the clinic. This paper will present the results that were obtained with the research project and in the light of these findings the author will discuss implications for future investigation and practice.

  7. Investigating students’ mental models and knowledge construction of microscopic friction. II. Implications for curriculum design and development

    Directory of Open Access Journals (Sweden)

    Edgar D. Corpuz

    2011-07-01

    Full Text Available Our previous research showed that students’ mental models of friction at the atomic level are significantly influenced by their macroscopic ideas. For most students, friction is due to the meshing of bumps and valleys and rubbing of atoms. The aforementioned results motivated us to further investigate how students can be helped to improve their present models of microscopic friction. Teaching interviews were conducted to study the dynamics of their model construction as they interacted with the interviewer, the scaffolding activities, and/or with each other. In this paper, we present the different scaffolding activities and the variation in the ideas that students generated as they did the hands-on and minds-on scaffolding activities. Results imply that through a series of carefully designed scaffolding activities, it is possible to facilitate the refinement of students’ ideas of microscopic friction.

  8. Investigating students' mental models and knowledge construction of microscopic friction. II. Implications for curriculum design and development

    Science.gov (United States)

    Corpuz, Edgar D.; Rebello, N. Sanjay

    2011-12-01

    Our previous research showed that students’ mental models of friction at the atomic level are significantly influenced by their macroscopic ideas. For most students, friction is due to the meshing of bumps and valleys and rubbing of atoms. The aforementioned results motivated us to further investigate how students can be helped to improve their present models of microscopic friction. Teaching interviews were conducted to study the dynamics of their model construction as they interacted with the interviewer, the scaffolding activities, and/or with each other. In this paper, we present the different scaffolding activities and the variation in the ideas that students generated as they did the hands-on and minds-on scaffolding activities. Results imply that through a series of carefully designed scaffolding activities, it is possible to facilitate the refinement of students’ ideas of microscopic friction.

  9. Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

    Science.gov (United States)

    Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

    2017-10-01

    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

  10. Investigation of electrochemical synthesis of ferrate - Part II: Optimization of the process parameters of ferrate(VI electrochemical synthesis

    Directory of Open Access Journals (Sweden)

    Čekerevac Milan I.

    2010-01-01

    Full Text Available In part I [1] of the investigation the behavior of iron and selected low carbon steels in concentrated (10M - 15 M water solution of NaOH and KOH in wide range of electrode potentials, between hydrogen evolution reaction and oxygen evolution reaction, is investigated and discussed. On the base of experimental data obtained by LSV and galvanostatic pulse methods, it is concluded [1] that efficient synthesis of ferrate (VI can be expected in the region of anodic potentials between + 0,55 V and + 0,75 V against Hg|HgO reference electrode. In this paper optimization of electrolysis parameters of the electrochemical synthesis of ferrate(VI is elaborated. The most important parameters chosen for optimization process were: anode material, alkaline electrolyte concentration, regime of electrical potential control, current density and electrolyte temperature. The best current efficiency and yield of ferrate(VI synthesis of the explored anode materials (electrical steel, low carbon cold rolled steel plate, and structural steel is obtained when electrical steel with 3 wt% of silicon is applied. The worst current efficiency is obtained with anodes made of structural steel with higher concentration of manganese, chromium and nickel. The influence of alloying elements on the process of electrochemical synthesis of ferrate(VI is discussed in terms of their influence on formation and stability of anodic passive layer and oxygen evolution reaction. The increase of electrolyte concentration from 10M to 15M NaOH and KOH provided the increase of current efficiency with maximum obtained for 14M NaOH. The yield of ferrate(VI synthesis increases with temperature raise, having maximal value at about +50°C, and after that, at higher temperatures, instability of ferrate(VI increases and the yield of synthesis lessens. Considering the influence of electrical regime control it is concluded that the biggest yield of ferrate(VI can be expected with constant anodic potential

  11. Developing An Extended Theory Of Planned Behavior Model To Investigate Consumers Consumption Behavior Toward Organic Food A Case Study In Thailand

    Directory of Open Access Journals (Sweden)

    Kamonthip Maichum

    2017-01-01

    Full Text Available Organic foods are gaining popularity around the world and consumers of organic foods are on the rise. However information on the consumer behavior towards purchasing organic foods in developing countries such as Thailand is lacking. In this study we develop an extended theory of planned behavior TPB research model that incorporates organic knowledge to investigate consumers consumption intention and behavior towards organic food. We derived and examined the model through structural equation modeling SEM on a sample of 412 respondents in Thailand representing 82.40 of the samples that were investigated. Our findings indicated that consumer attitude and perceived behavioral control significantly predicts consumption intention whereas subjective norm does not. Hence consumption intention has a positive influence on organic food consumption behavior. Furthermore our results suggest that TPB model mediates the relationship between organic knowledge and consumption behavior.

  12. Molecular investigation on the binding of Cd(II) by the binary mixtures of montmorillonite with two bacterial species

    Energy Technology Data Exchange (ETDEWEB)

    Du, Huihui; Qu, ChenChen; Liu, Jing; Chen, Wenli; Cai, Peng; Shi, Zhihua; Yu, Xiao-Ying; Huang, Qiaoyun

    2017-10-01

    Bacteria and phyllosilicate commonly coexist in the natural environment, producing various bacteria–clay complexes that are capable of immobilizing heavy metals, such as cadmium, via adsorption. However, the molecular binding mechanisms of heavy metals on these complex aggregates still remain poorly understood. This study investigated Cd adsorption on Gram-positive B. subtilis, Gram-negative P. putida and their binary mixtures with montmorillonite (Mont) using the Cd K-edge x-ray absorption spectroscopy (XAS) and isothermal titration calorimetry (ITC). We observed a lower adsorptive capacity for P. putida than B. subtilis, whereas P. putida–Mont and B. subtilis–Mont mixtures showed nearly identical Cd adsorption behaviors. EXAFS fits and ITC measurements demonstrated more phosphoryl binding of Cd in P. putida. The decreased coordination of C atoms around Cd and the reduced adsorption enthalpies and entropies for the binary mixtures compared to that for individual bacteria suggested that the bidentate Cd-carboxyl complexes in pure bacteria systems were probably transformed into monodentate complexes that acted as ionic bridging structure between bacteria and motmorillonite. This study clarified the binding mechanism of Cd at the bacteria–phyllosilicate interfaces from a molecular and thermodynamic view, which has an environmental significance for predicting the chemical behavior of trace elements in complex mineral–organic systems.

  13. Investigations on some metabolites of Tecoma stans Juss. callus tissue. Part II. Chromatographical analysis of alkaloid and quinone compounds

    Directory of Open Access Journals (Sweden)

    Barbara Dohnal

    2015-01-01

    Full Text Available Tecoma stans Juss. callus tissue grown on Murashige-Mei Lie Lin (M-L and Murashige-Skoog (RT-k medium supplemented with Tecoma alkaloid precursors like lysine, mevalonic acid lactone and quinolinic acid, were investigated for their alkaloid content by thin-layer (TLC and paper (PC chromatography methods. The results were compared with those obtained by parallel analysis of greenhouse plant leaves. Seven alkaloid spots were detected in the leaf extracts, namely: actinidine, 4-noractinidine, boschniakine, tecomanine, two spots of skytanthine derivatives and one unidentified spot. Only l spot corresponding to skytanthine derivatives appeard in the extracts of callus tissues cultured on basal M-L medium or supplemented with lysine or mevalonic acid lactone. However, 3 alkaloid spots were revealed in extracts of homogeneous parenchyma-like callus tissues obtained o-n, RT-k medium. Beside the skytanthine derivatives rnentioned above, actinidine and tecomanine were identified, and moreover, in callus tissues growing on the same medium (RT-k supplemented with quinolinic acid, boschniakine was found. It was found that T. stans leaves as well as callus tissues cultured on RT-k medium contained traces of lapachol and another quinone-type compound.

  14. Computerized system to measure interproximal alveolar bone levels in epidemiologic, radiographic investigations. II. Intra- and inter-examinar variation study

    Energy Technology Data Exchange (ETDEWEB)

    Wouters, F.R.; Frithiof, L.; Soeder, P.Oe.; Hellden, L.; Lavstedt, S.; Salonen, L.

    1988-01-01

    The study was aimed at analyzing intra- and inter-examiner variations in computerized measurement and in non-measurability of alveolar bone level in a cross-sectional, epidemiologic material. At each interproximal tooth surface, alveolar bone height in percentage of root length (B/R) and tooth length (B/T) were determined twice by one examiner and once by a second examiner from X5-magnified periapical radiographs. The overall intra- and inter-examiner variations in measurement were 2.85% and 3.84% of root length and 1.97% and 2.82% of tooth length, respectively. The varations were different for different tooth groups and for different degrees of severity of marginal periodontitis. The overall proportions on non-measurable tooth surfaces varied with examiner from 32% to 39% and from 43% to 48% of the available interproximal tooth surfaces for B/R and B/T, respectively. With regard to the level of reliability, the computerized method reported is appropriate to cross-sectional, epidemiologic investigations from radiographs.

  15. Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study

    Directory of Open Access Journals (Sweden)

    Eric Simoni

    2009-06-01

    Full Text Available Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mineral surfaces has thus been undertaken in order to point out the influence of surface composition on the adsorption mechanism(s. Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the TiO2(110, Al(OH3(001 and Ni(111 surfaces. This study has clearly shown that three parameters play an important role in the uranyl adsorption mechanism: the solvent (H2O distribution at the interface, the nature of the adsorption site and finally, the surface atoms’ protonation state.

  16. PENERAPAN MODEL PEMBELAJARAN GROUP INVESTIGATION DAN LECTURING UNTUK MENINGKATKAN PEMAHAMAN MAHASISWA TERHADAP MATERI ENGLISH TEACHING AND LEARNING THEORIES (ELT

    Directory of Open Access Journals (Sweden)

    Eva Nikmatul Rabbiyanti

    2016-06-01

    Full Text Available Merging two Methods between lecturing and Group Investigation are expected not only to develop active participation of students in the lecturing process but also to develop the ability of creative thinking, collaboration and presenting themselves in public, but the writer keep maintaining the use of lecturing methods to give control to the  delivery of the key points of the materials. The research was conducted on students of D class of the 4th semester, TBI Programs of STAIN Pamekasan at 2013/2014 year, totaling 34 students. The method used was classroom action research by using two cycles, in each cycle consists of Planning, Implementation, and the reflection. The results of this study indicate that, the ability of students' understanding of the course material ELT tends to increase in each cycle, with the average value of pre-cycle test was 45.29, and in the first cycle was 73.09, while in the second cycle was 79.00. with the percentage of completeness in cycle 1 was 85.29% while in the second cycle was 88.23%. Besides, the collaboration of this two models were also able to improve students analytical skills, the ability to express ideas and opinions in English, and also the ability to work together and present themselves in public. Based on the results of the study finally concluded, successful mechanism developed in this study consists of eleven stages, namely 1 the preparation phase, 2 the learning objective delivery, 3 aperseption delivery, 4 the new material delivery, 5 brain storming, 6 topics identification and grouping, 7 distribution of job decriptions, 8 conducting the investigation, 9 preparation of the final report, 10 Present the final report, 11 Evaluation of the achievement

  17. Synthesis and characterization of mixed-ligand diimine-piperonal thiosemicarbazone complexes of ruthenium(II): Biophysical investigations and biological evaluation as anticancer and antibacterial agents

    Science.gov (United States)

    Beckford, Floyd A.; Thessing, Jeffrey; Shaloski, Michael, Jr.; Canisius Mbarushimana, P.; Brock, Alyssa; Didion, Jacob; Woods, Jason; Gonzalez-Sarrías, Antonio; Seeram, Navindra P.

    2011-04-01

    We have used a novel microwave-assisted method developed in our laboratories to synthesize a series of ruthenium-thiosemicarbazone complexes. The new thiosemicarbazone ligands are derived from benzo[ d][1,3]dioxole-5-carbaldehyde (piperonal) and the complexes are formulated as [(diimine) 2Ru(TSC)](PF 6) 2 (where the TSC is the bidentate thiosemicarbazone ligand). The diimine in the complexes is either 2,2'-bipyridine or 1,10-phenanthroline. The complexes have been characterized by spectroscopic means (NMR, IR and UV-Vis) as well as by elemental analysis. We have studied the biophysical characteristics of the complexes by investigating their anti-oxidant ability as well as their ability to disrupt the function of the human topoisomerase II enzyme. The complexes are moderately strong binders of DNA with binding constants of 10 4 M -1. They are also strong binders of human serum albumin having binding constants on the order of 10 4 M -1. The complexes show good in vitro anticancer activity against human colon cancer cells, Caco-2 and HCT-116 and indeed show some cytotoxic selectivity for cancer cells. The IC 50 values range from 7 to 159 μM (after 72 h drug incubation). They also have antibacterial activity against Gram-positive strains of pathogenic bacteria with IC 50 values as low as 10 μM; little activity was seen against Gram-negative strains. It has been established that all the compounds are catalytic inhibitors of human topoisomerase II.

  18. Synthesis, X-ray single crystal structure, likelihood of occurrence of intermolecular contacts, spectroscopic investigation and DFT quantum chemical calculations of zwitterionic complex: 1-Ethylpiperaziniumtrichlorozincate (II)

    Science.gov (United States)

    Soudani, S.; Jeanneau, E.; Jelsch, C.; Lefebvre, F.; Ben Nasr, C.

    2017-10-01

    The synthesis and the X-ray structure of the Zn(II) zwitterionic complex:1-ethylpiperaziniumtrichlorozincate (II) are described. In the atomic arrangement, the ZnCl3N entities, grouped in pairs, are deployed along the b-axis to form layers. The organic entities are inserted between these layers through Nsbnd H⋯Cl and Csbnd H⋯Cl hydrogen bonds to form infinite three-dimensional network. The 3D Hirshfeld surfaces were investigated for intermolecular interactions. The optimized geometry, Mulliken charge distribution, molecular electrostatic potential (MEP) maps and thermodynamic properties have been calculated using the Lee-Yang-Parr correlation functional B3LYP with the LanL2DZ basis set. The HOMO and LUMO energy gap and chemical reactivity parameters were made. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray crystal structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed the attribution of the NMR peaks and of the IR bands.

  19. An evaluation capacity building toolkit for principal investigators of undergraduate research experiences: A demonstration of transforming theory into practice.

    Science.gov (United States)

    Rorrer, Audrey S

    2016-04-01

    This paper describes the approach and process undertaken to develop evaluation capacity among the leaders of a federally funded undergraduate research program. An evaluation toolkit was developed for Computer and Information Sciences and Engineering(1) Research Experiences for Undergraduates(2) (CISE REU) programs to address the ongoing need for evaluation capacity among principal investigators who manage program evaluation. The toolkit was the result of collaboration within the CISE REU community with the purpose being to provide targeted instructional resources and tools for quality program evaluation. Challenges were to balance the desire for standardized assessment with the responsibility to account for individual program contexts. Toolkit contents included instructional materials about evaluation practice, a standardized applicant management tool, and a modulated outcomes measure. Resulting benefits from toolkit deployment were having cost effective, sustainable evaluation tools, a community evaluation forum, and aggregate measurement of key program outcomes for the national program. Lessons learned included the imperative of understanding the evaluation context, engaging stakeholders, and building stakeholder trust. Results from project measures are presented along with a discussion of guidelines for facilitating evaluation capacity building that will serve a variety of contexts. Copyright © 2016. Published by Elsevier Ltd.

  20. Investigation into the limits of perturbation theory at low Q{sup 2} using HERA deep inelastic scattering data

    Energy Technology Data Exchange (ETDEWEB)

    Abt, I. [Max-Planck-Institut fuer Physik, Muenchen (Germany). Werner-Heisenberg-Institut; Cooper-Sarkar, A.M. [Oxford Univ. (United Kingdom). Dept. of Physics; Foster, B. [Oxford Univ. (United Kingdom). Dept. of Physics; Hamburg Univ. (Germany). I. Inst. of Experimental Physics; Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Myronenko, V.; Wichmann, K. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Wing, M. [University College London (United Kingdom). Dept. of Physics and Astronomy

    2017-07-18

    A phenomenological study of the final combined HERA data on inclusive deep inelastic scattering (DIS) has been performed. The data are presented and investigated for a kinematic range extending from values of the four-momentum transfer, Q{sup 2}, above 10{sup 4} GeV{sup 2} down to the lowest values observable at HERA of Q{sup 2}=0.045 GeV{sup 2} and Bjorken x, x{sub Bj}=6.10{sup -7}. The data are well described by fits based on perturbative quantum chromodynamics (QCD) using collinear factorisation and evolution of the parton densities encompassed in the DGLAP formalism from the highest Q{sup 2} down to Q{sup 2} of a few GeV{sup 2}. The Regge formalism with the soft Pomeron pole can describe the data up to Q{sup 2}∼0.65 GeV{sup 2}. The complete data set can be described by a new fit using the Abramowicz-Levin-Levy-Maor (ALLM) parameterisation. The region between the Regge and the perturbative QCD regimes is of particular interest.

  1. Testing whether the DSM-5 personality disorder trait model can be measured with a reduced set of items: An item response theory investigation of the Personality Inventory for DSM-5.

    Science.gov (United States)

    Maples, Jessica L; Carter, Nathan T; Few, Lauren R; Crego, Cristina; Gore, Whitney L; Samuel, Douglas B; Williamson, Rachel L; Lynam, Donald R; Widiger, Thomas A; Markon, Kristian E; Krueger, Robert F; Miller, Joshua D

    2015-12-01

    The fifth edition of the Diagnostic and Statistical Manual of Mental Disorders (DSM-5) includes an alternative model of personality disorders (PDs) in Section III, consisting in part of a pathological personality trait model. To date, the 220-item Personality Inventory for DSM-5 (PID-5; Krueger, Derringer, Markon, Watson, & Skodol, 2012) is the only extant self-report instrument explicitly developed to measure this pathological trait model. The present study used item response theory-based analyses in a large sample (n = 1,417) to investigate whether a reduced set of 100 items could be identified from the PID-5 that could measure the 25 traits and 5 domains. This reduced set of PID-5 items was then tested in a community sample of adults currently receiving psychological treatment (n = 109). Across a wide range of criterion variables including NEO PI-R domains and facets, DSM-5 Section II PD scores, and externalizing and internalizing outcomes, the correlational profiles of the original and reduced versions of the PID-5 were nearly identical (rICC = .995). These results provide strong support for the hypothesis that an abbreviated set of PID-5 items can be used to reliably, validly, and efficiently assess these personality disorder traits. The ability to assess the DSM-5 Section III traits using only 100 items has important implications in that it suggests these traits could still be measured in settings in which assessment-related resources (e.g., time, compensation) are limited. (c) 2015 APA, all rights reserved).

  2. High-field EPR investigations of Mn(III)Mn(IV) and Mn(II)Mn(III) states of dimanganese catalase and related model systems.

    Science.gov (United States)

    Teutloff, Christian; Schäfer, Kai-Oliver; Sinnecker, Sebastian; Barynin, Vladimir; Bittl, Robert; Wieghardt, Karl; Lendzian, Friedhelm; Lubitz, Wolfgang

    2005-11-01

    Multi-frequency EPR experiments at 9, 34 and 94 GHz are reported on the antiferromagnetically coupled mixed valence Mn(II)Mn(III) complex of manganese catalase and on several dinuclear manganese model systems. They are compared with similar experiments obtained earlier for the Mn(III)Mn(IV) states. It is demonstrated how accurate information on the G- and 55Mn hyperfine tensors can be derived from this approach. Furthermore, the effect of oxidation state, planarity of the manganese-oxygen core and the type of ligands bridging the manganese ions on the magnetic resonance parameters and the related electronic structure is investigated. 'Broken-symmetry' density functional calculations on two Mn(III)Mn(IV) complexes, including the superoxidized state of the catalase, are presented. The agreement between calculated and experimental EPR parameters and complex geometries is remarkably good. Implications of these results for the structure and function of the dimanganese catalase are discussed. Copyright 2005 John Wiley & Sons, Ltd

  3. Investigation of the effect of solubility increase at the main absorption site on bioavailability of BCS class II drug (risperidone) using liquisolid technique.

    Science.gov (United States)

    Khames, Ahmed

    2017-11-01

    BCS class II drugs usually suffer inadequate bioavailability as dissolution step is the absorption rate limiting step. In this work, the effect of solubility increase at the main absorption site for these drugs was investigated using risperidone as a drug model. Liquisolid technique was applied to prepare risperidone per-oral tablets of high dissolution rate at intestinal pH (6.8) using versatile nonionic surfactants of high solubilizing ability [Transcutol HP, Labrasol and Labrasol/Labrafil (1:1) mixture] as liquid vehicles at different drug concentrations (10-30%) and fixed (R). The prepared liquisolid tablets were fully evaluated and the dissolution rate at pH 6.8 was investigated. The formulae that showed significantly different release rate were selected and subjected to mathematical modeling using DE 25 , MDT and similarity factor (f2). Depending on mathematical modeling results, formula of higher dissolution rate was subjected to solid state characterization using differential scanning calorimetric (DSC), infrared spectroscopy (IR) and X-ray diffraction (XRD). Finally, the drug bioavailability was studied in comparison to conventional tablets in rabbits. Results showed that liquisolid tablet prepared using Labrasol/Labrafil (1:1) mixture as liquid vehicle containing 10% risperidone is a compatible formula with law drug crystallinity and higher dissolution rate (100% in 25 min). The drug bioavailability was significantly increased in comparison to the conventional tablets (1441.711 μg h/mL and 137.518 μg/mL in comparison to 321.011 μg h/mL and 38.673 μg/mL for AUC and Cp max , respectively). This led to the conclusion that liquisolid technique was efficiently improved drug solubility and solubility increase of BCS class II drugs at their main absorption site significantly increases their bioavailability.

  4. Hamiltonian Truncation Study of the Phi^4 Theory in Two Dimensions II. The Z_2-Broken Phase and the Chang Duality

    CERN Document Server

    Rychkov, Slava

    2016-01-01

    The Fock-space Hamiltonian truncation method is developed further, paying particular attention to the treatment of the scalar field zero mode. This is applied to the two-dimensional Phi^4 theory in the phase where the Z_2-symmetry is spontaneously broken, complementing our earlier study of the Z_2-invariant phase and of the critical point. We also check numerically the weak/strong duality of this theory discussed long ago by Chang.

  5. Noncommutative Geometry in M-Theory and Conformal Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Morariu, Bogdan [Univ. of California, Berkeley, CA (United States)

    1999-05-01

    In the first part of the thesis I will investigate in the Matrix theory framework, the subgroup of dualities of the Discrete Light Cone Quantization of M-theory compactified on tori, which corresponds to T-duality in the auxiliary Type II string theory. After a review of matrix theory compactification leading to noncommutative supersymmetric Yang-Mills gauge theory, I will present solutions for the fundamental and adjoint sections on a two-dimensional twisted quantum torus and generalize to three-dimensional twisted quantum tori. After showing how M-theory T-duality is realized in supersymmetric Yang-Mills gauge theories on dual noncommutative tori I will relate this to the mathematical concept of Morita equivalence of C*-algebras. As a further generalization, I consider arbitrary Ramond-Ramond backgrounds. I will also discuss the spectrum of the toroidally compactified Matrix theory corresponding to quantized electric fluxes on two and three tori. In the second part of the thesis I will present an application to conformal field theory involving quantum groups, another important example of a noncommutative space. First, I will give an introduction to Poisson-Lie groups and arrive at quantum groups using the Feynman path integral. I will quantize the symplectic leaves of the Poisson-Lie group SU(2)*. In this way we obtain the unitary representations of Uq(SU(2)). I discuss the X-structure of SU(2)* and give a detailed description of its leaves using various parametrizations. Then, I will introduce a new reality structure on the Heisenberg double of Funq (SL(N,C)) for q phase, which can be interpreted as the quantum phase space of a particle on the q-deformed mass-hyperboloid. I also present evidence that the above real form describes zero modes of certain non-compact WZNW-models.

  6. Remedial investigation/feasibility study Work Plan and addenda for Operable Unit 4-12: Central Facilities Area Landfills II and III at the Idaho National Engineering Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Keck, K.N.; Stormberg, G.J.; Porro, I.; Sondrup, A.J.; McCormick, S.H.

    1993-07-01

    This document is divided into two main sections -- the Work Plan and the addenda. The Work Plan describes the regulatory history and physical setting of Operable Unit 4-12, previous sampling activities, and data. It also identifies a preliminary conceptual model, preliminary remedial action alternatives, and preliminary applicable or relevant and appropriate requirements. In addition, the Work Plan discusses data gaps and data quality objectives for proposed remedial investigation activities. Also included are tasks identified for the remedial investigation/feasibility study (RI/FS) and a schedule of RI/FS activities. The addenda include details of the proposed field activities (Field Sampling Plan), anticipated quality assurance activities (Quality Assurance Project Plan), policies and procedures to protect RI/FS workers and the environment during field investigations (Health and Safety Plan), and policies, procedures, and activities that the Department of Energy will use to involve the public in the decision-making process concerning CFA Landfills II and III RI/FS activities (Community Relations Plan).

  7. Investigation of the Spin Crossover Properties of Three Dinulear Fe(II Triple Helicates by Variation of the Steric Nature of the Ligand Type

    Directory of Open Access Journals (Sweden)

    Alexander R. Craze

    2017-09-01

    Full Text Available The investigation of new spin-crossover (SCO compounds plays an important role in understanding the key design factors involved, informing the synthesis of materials for future applications in electronic and sensing devices. In this report, three bis-bidentate ligands were synthesized by Schiff base condensation of imidazole-4-carbaldehyde with 4,4-diaminodiphenylmethane (L1, 4,4′-diaminodiphenyl sulfide (L2 and 4,4′-diaminodiphenyl ether (L3 respectively. Their dinuclear Fe(II triple helicates were obtained by complexation with Fe(BF42·6H2O in acetonitrile. The aim of this study was to examine the influence of the steric nature of the ligand central atom (–X–, where X = CH2, S or O on the spin-crossover profile of the compound. The magnetic behaviours of these compounds were investigated and subsequently correlated to the structural information from single-crystal X-ray crystallographic experiments. All compounds [Fe2(L13](BF42 (1, [Fe2(L23](BF42 (2 and [Fe2(L33](BF42 (3, demonstrated approximately half-spin transitions, with T1/2 values of 155, 115 and 150 K respectively, corresponding to one high-spin (HS and one low-spin (LS Fe(II centre in a [LS–HS] state at 50 K. This was also confirmed by crystallographic studies, for example, bond lengths and the octahedral distortion parameter (∑ at 100 K. The three-dimensional arrangement of the HS and LS Fe(II centres throughout the crystal lattice was different for the three compounds, and differing extents of intermolecular interactions between BF4− counter ions and imidazole N–H were present. The three compounds displayed similar spin-transition profiles, with 2 (–S– possessing the steepest nature. The shape of the spin transition can be altered in this manner, and this is likely due to the subtle effects that the steric nature of the central atom has on the crystal packing (and thus inter-helical Fe–Fe separation, intermolecular interactions and Fe–Fe intra

  8. Aerosol measurements in the winter/spring Antarctic stratosphere. I - Correlative measurements with ozone. II - Impact on polar stratospheric cloud theories

    Science.gov (United States)

    Hofmann, D. J.; Rosen, J. M.; Harder, J. W.

    1988-01-01

    Aerosol measurements collected from August 25-November 3, 1986 at McMurdo Station using balloon-borne optical particle counters are examined in order to study the relationship between aerosol and ozone distribution and the formation of polar stratospheric clouds (PSCs). Ozone, aerosol, and condensation nuclei profiles, and pressure, temperature, and humidity measurements are analyzed. It is observed that the height of the stratospheric sulfate layer decreases over the period of measurement suggesting that upwelling in the votex is not important in the zone depletion process. Three theories on PSC formation are described, and the effects of the aerosol measurements on the theories are considered. The three theories are: (1) the original theory of water vapor pressure over a solution of H2SO4 of Steele et al. (1983) and Hamill and Mc Master (1984); (2) the nitric acid theory of PSCs of Toon et al. (1986) and Hamill et al. (1986); and (3) the quasi-cirrus cloud theory of Heymsfield (1986).

  9. Axisymmetric flow in a cylindrical tank over a rotating bottom. Part II. Deformation of the water surface and experimental verification of the theory

    Science.gov (United States)

    Iga, Keita; Yokota, Sho; Watanabe, Shunichi; Ikeda, Takashi; Niino, Hiroshi; Misawa, Nobuhiko

    2017-12-01

    The theory of axisymmetric flow in a cylindrical container with a rotating bottom, as described in Part I, is validated against the results of previous and our own laboratory experiments. First, deformation of the water surface is derived using the velocity distribution of the axisymmetric flow obtained by the theory. The form of the water surface is classified into three regimes, and the rotation rates of the transitions between these regimes are determined. The parameters predicted from this theory are compared with the results measured in laboratory experiments and also with data from previous experimental studies. The theory predicts the experimental data well, but a slight difference was found in the narrow region close to the side wall. Corrections estimated by considering the fluid behavior around the side wall boundary layer successfully explain most of the discrepancies. This theory appears to predict the results of the laboratory experiments very well, much better than a theory using an assumption of quadratic drag as a model of turbulent boundary layers.

  10. A Micro-Scale Investigation on the Behaviors of Asphalt Mixtures under Freeze-Thaw Cycles Using Entropy Theory and a Computerized Tomography Scanning Technique

    Directory of Open Access Journals (Sweden)

    Huining Xu

    2018-01-01

    Full Text Available The thermodynamic behavior of asphalt mixtures is critical to the engineers since it directly relates to the damage in asphalt mixtures. However, most of the current research of the freeze-thaw damage of asphalt mixtures is focused on the bulk body from the macroscale and lacks a fundamental understanding of the thermodynamic behaviors of asphalt mixtures from the microscale perspective. In this paper, to identify the important thermodynamic behaviors of asphalt mixtures under freeze-thaw loading cycle, the information entropy theory, an X-ray computerized tomography (CT scanner and digital image processing technology are employed. The voids, the average size of the voids, the connected porosity, and the void number are extracted according to the scanned images. Based on the experiments and the CT scanned images, the information entropy evolution of the asphalt mixtures under different freeze-thaw cycles is calculated and the relationship between the change of information entropy and the pore structure characteristics is established. Then, the influences of different freezing and thawing conditions on the thermodynamic behaviors of asphalt mixtures are compared. The combination of information entropy theory and CT scanning technique proposed in this paper provides an innovative approach to investigate the thermodynamics behaviors of asphalt mixtures and a new way to analyze the freeze-thaw damage in asphalt mixtures.

  11. Sleep hygiene behaviours: an application of the theory of planned behaviour and the investigation of perceived autonomy support, past behaviour and response inhibition.

    Science.gov (United States)

    Kor, Kenny; Mullan, Barbara Ann

    2011-09-01

    This study investigated the sleep hygiene behaviour of university students within the framework of the Theory of Planned Behaviour (TPB [Ajzen, I. (1991). The theory of planned behavior. Organizational Behavior and Human Decision Processes, 50, 179-211.]), and examined the predictive validity of additional variables including perceived autonomy support, past behaviour and response inhibition. A total of 257 undergraduate students from an Australian university were administered two online questionnaires at two time points. At time 1, participants completed the TPB questionnaire and the Go/NoGo task as a measure of response inhibition. A week later at time 2, participants completed a questionnaire measuring the performance of sleep hygiene behaviours. Multiple and hierarchical regression analyses showed that the TPB model significantly predicted intention and behaviour. Although intention and perceived behavioural control were statistically significant in predicting behaviour, past behaviour and response inhibition accounted for more variance when added to the TPB model. Subjective norm was found to be the strongest predictor of intention implying the importance of normative influences in sleep hygiene behaviours. Response inhibition was the strongest predictor of behaviour, reinforcing the argument that the performance of health protective behaviours requires self-regulatory ability. Therefore, interventions should be targeted at enhancing self-regulatory capacity.

  12. A periodic density functional theory investigation of tetrazole derivatives adsorbed on anatase TiO2 surface applied in dye-sensitized solar cell

    Science.gov (United States)

    Karami, Marzieh; Beni, Ali Reza Salimi; Hosseinzadeh, Behzad

    2017-10-01

    In the current investigation, four different additives namely 2H-tetrazole (2HTz), 2H-tetrazole-5-amine (5ATz), 2H-tetrazole-5-thiol (5TTz) and 4-tert-butylpyridine (TBP) are utilized to examine the interaction of these additives with anatase TiO2 (101), (100) and (001) surfaces under vacuum condition. In addition, analyses of adsorption mode and electronic structure using a periodic density functional theory method is performed to find the interaction of acetonitrile solvent. The obtained results revealed that these four additives are adsorbed into the sorbent surface as the following order of (100) dye-sensitized solar cells. Besides, the obtained results demonstrated that although addition of the acetonitrile solvent leads to a reduction in adsorption energy, it improves the shift trend of Fermi energy except for 2HTz and 5TTz-TiO2 (001) systems.

  13. An investigation of surface reconstruction from binocular disparity based on standard regularization theory: comparison between "membrane" and "thin-plate" potential energy models.

    Science.gov (United States)

    Shiraiwa, Aya; Hayashi, Takefumi

    2011-08-01

    Visible surfaces of three-dimensional objects are reconstructed from two-dimensional retinal images in the early stages of human visual processing. In the computational model of surface reconstruction based on the standard regularization theory, an energy function is minimized. Two types of model have been proposed, called "membrane" and "thin-plate" after their function formulas, in which the first or the second derivative of depth information is used. In this study, the threshold of surface reconstruction from binocular disparity was investigated using a sparse random dot stereogram, and the predictive accuracy of these models was evaluated. It was found that the thin-plate model reconstructed surfaces more accurately than the membrane model and showed good agreement with experimental results. The likelihood that these models imitate human processing of visual information is discussed in terms of the size of receptive fields in the visual pathways of the human cortex.

  14. The CO oxidation mechanism on the W(111) surface and the W helical nanowire investigated by the density functional theory calculation.

    Science.gov (United States)

    Lin, Ken-Huang; Ju, Shin-Pon; Li, Jia-Yun; Chen, Hsin-Tsung

    2016-01-28

    Two CO oxidation reactions (CO + O2 → CO2 + O and CO + O → CO2) were considered in the Eley-Rideal (ER) reaction mechanism. These oxidation processes on the W(111) surface and the W helical nanowire were investigated by the density functional theory (DFT) calculation. The stable adsorption sites of O2 and O as well as their adsorption energies were obtained first. In order to understand the catalytic properties of the W helical nanowire, the Fukui function and local density of state (LDOS) profiles were determined. The nudged elastic band (NEB) method was applied to locate transition states and minimum energy pathways (MEPs) of CO oxidation processes on the W helical nanowire and on the W(111) surface. In this study, we have demonstrated that the catalytic ability of the W helical nanowire is superior to that of the W(111) surface for CO oxidation.

  15. Large A.C. machines theory and investigation methods of currents and losses in stator and rotor meshes including operation with nonlinear loads

    CERN Document Server

    Boguslawsky, Iliya; Hayakawa, Masashi

    2017-01-01

    In this monograph the authors solve the modern scientific problems connected with A.C. motors and generators, based first on the detailed consideration of their physical phenomena. The authors describe the theory and investigative methods they developed and applied in practice, which are considered to be of essential interest for specialists in the field of the electrical engineering industry in European countries, the USA, Argentina, and Brazil, as well as in such countries as India, China, and Iran. This book will be of interest to engineers specialized in the field of the manufacture, operation, and repair of A.C. machines (motors and generators) as well as electric drives; to professors, lecturers, and post-graduate students of technical universities, who are specializing in the field of electric machine engineering and electric drives; and to students who are engaged in the field of high current techniques, electric drives, and electric machine engineering.

  16. Structural, electronic, optical and thermoelectric investigations of antiperovskites A3SnO (A = Ca, Sr, Ba) using density functional theory

    Science.gov (United States)

    Hassan, M.; Shahid, A.; Mahmood, Q.

    2018-02-01

    Density functional theory study of the structural, electrical, optical and thermoelectric behaviors of very less investigated anti-perovskites A3SnO (A = Ca, Sr, Ba) is performed with FP-LAPW technique. The A3SnO exhibit narrow direct band gap, in contrast to the wide indirect band gap of the respective perovskites. Hence, indirect to direct band gap transformation can be realized by the structural transition from perovskite to anti-perovskite. The p-p hybridization between A and O states result in the covalent bonding. The transparency and maximum reflectivity to the certain energies, and the verification of the Penn's model indicate potential optical device applications. Thermoelectric behaviors computed within 200-800 K depict that Ca3SnO exhibits good thermoelectric performance than Ba3SnO and Sr3SnO, and all three operate at their best at 800 K suggesting high temperature thermoelectric device applications.

  17. A call to incorporate systems theory and human factors into the existing investigation of harm in clinical research involving healthcare products.

    Science.gov (United States)

    Edwards, Brian D; Bégaud, Bernard; Daemen, Esther; Dokas, Ioannis; Fishbein, Jonathan M; Greenberg, Howard E; Hochberg, Alan; Le Louet, Hervé; Lyngvig, Jytte; Mogles, Nataliya; Owen, Kathryn; Prendergast, Christine; Rejzek, Martin; Trantza, Sophia; Webb, David J; Whalen, Matthew; Whiteley, Simon

    2017-11-01

    This is a joint statement from individual pharmacology and pharmaceutical professionals acting in their own capacity, including members of the Alliance for Clinical Research Excellence and Safety (ACRES) and the International Society of Pharmacovigilance (ISoP). By building on the extensive pharmacological and regulatory investigations that already take place, we are calling for a fuller and more robust systems-based approach to the independent investigation of clinical research when serious incidents of harm occur, starting with first-in-human clinical trials. To complement existing activities and regulations, we propose an additional approach blending evidence derived from both pharmacological and organizational science, which addresses human factors and transparency, to enhance organizational learning and continuous improvement. As happens with investigations in other sectors of society, such as the chemical and aviation sector, this systems approach should be seen as an additional way to understand how problems occur and how they might be prevented in the future. We believe that repetition of potentially preventable and adverse outcomes during clinical research, by failing to identify and act upon all systematic vulnerabilities, is a situation that needs urgent change. As we will discuss further on, approaches based on applying systems theory and human factors are much more likely to improve objectivity and transparency, leading to better system design. © 2017 The British Pharmacological Society.

  18. Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

    Science.gov (United States)

    Zeng, X. C.; Stroud, D.

    1989-01-01

    The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

  19. Corrective Action Investigation Plan for Corrective Action Unit 413: Clean Slate II Plutonium Dispersion (TTR) Tonopah Test Range, Nevada, Revision 1

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, Patrick; Burmeister, Mark; Gallo, Patricia

    2016-04-21

    Corrective Action Unit (CAU) 413 is located on the Tonopah Test Range, which is approximately 130 miles northwest of Las Vegas, Nevada, and approximately 40 miles southeast of Tonopah, Nevada. The CAU 413 site consists of the release of radionuclides to the surface and shallow subsurface from the conduct of the Clean Slate II (CSII) storage–transportation test conducted on May 31, 1963. CAU 413 includes one corrective action site (CAS), TA-23-02CS (Pu Contaminated Soil). The known releases at CAU 413 are the result of the atmospheric deposition of contamination from the 1963 CSII test. The CSII test was a non-nuclear detonation of a nuclear device located inside a reinforced concrete bunker covered with 2 feet of soil. This test dispersed radionuclides, primarily plutonium, on the ground surface. The presence and nature of contamination at CAU 413 will be evaluated based on information collected from a corrective action investigation (CAI). The investigation is based on the data quality objectives (DQOs) developed on June 17, 2015, by representatives of the Nevada Division of Environmental Protection; the U.S. Air Force; and the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office. The DQO process was used to identify and define the type, amount, and quality of data needed to develop and evaluate appropriate corrective actions for CAU 413. The CAI will include radiological surveys, geophysical surveys, collection and analyses of soil samples, and assessment of investigation results. The collection of soil samples will be accomplished using both probabilistic and judgmental sampling approaches. To facilitate site investigation and the evaluation of DQO decisions, the releases at CAU 413 have been divided into seven study groups.

  20. Queen Nefertari, the Royal Spouse of Pharaoh Ramses II: A Multidisciplinary Investigation of the Mummified Remains Found in Her Tomb (QV66)

    Science.gov (United States)

    Habicht, Michael E.; Bianucci, Raffaella; Buckley, Stephen A.; Fletcher, Joann; Bouwman, Abigail S.; Öhrström, Lena M.; Seiler, Roger; Galassi, Francesco M.; Hajdas, Irka; Vassilika, Eleni; Böni, Thomas; Henneberg, Maciej; Rühli, Frank J.

    2016-01-01

    Queen Nefertari, the favourite Royal Consort of Pharaoh Ramses II (Ancient Egypt, New Kingdom, 19th Dynasty c. 1250 BC) is famous for her beautifully decorated tomb in the Valley of the Queens. Her burial was plundered in ancient times yet still many objects were found broken in the debris when the tomb was excavated. Amongst the found objects was a pair of mummified legs. They came to the Egyptian Museum in Turin and are henceforth regarded as the remains of this famous Queen, although they were never scientifically investigated. The following multidisciplinary investigation is the first ever performed on those remains. The results (radiocarbon dating, anthropology, paleopathology, genetics, chemistry and Egyptology) all strongly speak in favour of an identification of the remains as Nefertari’s, although different explanations—albeit less likely—are considered and discussed. The legs probably belong to a lady, a fully adult individual, of about 40 years of age. The materials used for embalming are consistent with Ramesside mummification traditions and indeed all objects within the tomb robustly support the burial as of Queen Nefertari. PMID:27902731

  1. Cobalt(II) "scorpionate" complexes as models for cobalt-substituted zinc enzymes: electronic structure investigation by high-frequency and -field electron paramagnetic resonance spectroscopy.

    Science.gov (United States)

    Krzystek, J; Swenson, Dale C; Zvyagin, S A; Smirnov, Dmitry; Ozarowski, Andrew; Telser, Joshua

    2010-04-14

    A series of complexes of formula Tp(R,R')CoL, where Tp(R,R'-) = hydrotris(3-R,5-R'-pyrazol-1-yl)borate ("scorpionate") anion (R = tert-butyl, R' = H, Me, 2'-thienyl (Tn), L = Cl(-), NCS(-), NCO(-), N(3)(-)), has been characterized by electronic absorption spectroscopy in the visible and near-infrared (near-IR) region and by high-frequency and -field electron paramagnetic resonance (HFEPR). Reported here are also crystal structures of seven members of the series that have not been reported previously: R' = H, L = NCO(-), N(3)(-); R' = Me, L = Cl(-), NCS(-), NCO(-), N(3)(-); R' = Tn, L = Cl(-), NCS(-). These include a structure for Tp(t-Bu,Me)CoCl different from that previously reported. All of the investigated complexes contain a four-coordinate cobalt(II) ion (3d(7)) with approximate C(3v) point group symmetry about the metal ion and exhibit an S = (3)/(2) high-spin ground state. The use of HFEPR allows extraction of the full set of intrinsic S = (3)/(2) spin Hamiltonian parameters (D, E, and g values). The axial zero-field splitting parameter, D, for all investigated Tp(R,R')CoL complexes is always positive, a fact not easily determined by other methods. However, the magnitude of this parameter varies widely: 2.4 cm(-1) zinc enzymes.

  2. Queen Nefertari, the Royal Spouse of Pharaoh Ramses II: A Multidisciplinary Investigation of the Mummified Remains Found in Her Tomb (QV66).

    Science.gov (United States)

    Habicht, Michael E; Bianucci, Raffaella; Buckley, Stephen A; Fletcher, Joann; Bouwman, Abigail S; Öhrström, Lena M; Seiler, Roger; Galassi, Francesco M; Hajdas, Irka; Vassilika, Eleni; Böni, Thomas; Henneberg, Maciej; Rühli, Frank J

    2016-01-01

    Queen Nefertari, the favourite Royal Consort of Pharaoh Ramses II (Ancient Egypt, New Kingdom, 19th Dynasty c. 1250 BC) is famous for her beautifully decorated tomb in the Valley of the Queens. Her burial was plundered in ancient times yet still many objects were found broken in the debris when the tomb was excavated. Amongst the found objects was a pair of mummified legs. They came to the Egyptian Museum in Turin and are henceforth regarded as the remains of this famous Queen, although they were never scientifically investigated. The following multidisciplinary investigation is the first ever performed on those remains. The results (radiocarbon dating, anthropology, paleopathology, genetics, chemistry and Egyptology) all strongly speak in favour of an identification of the remains as Nefertari's, although different explanations-albeit less likely-are considered and discussed. The legs probably belong to a lady, a fully adult individual, of about 40 years of age. The materials used for embalming are consistent with Ramesside mummification traditions and indeed all objects within the tomb robustly support the burial as of Queen Nefertari.

  3. Mixing of exciton and charge-transfer states in Photosystem II reaction centers: Modeling of stark spectra with modified redfield theory

    NARCIS (Netherlands)

    Novoderezhkin, V.I.; Dekker, J.P.; van Grondelle, R.

    2007-01-01

    We propose an exciton model for the Photosystem II reaction center (RC) based on a quantitative simultaneous fit of the absorption, linear dichroism, circular dichroism, steady-state fluorescence, triplet-minus-singlet, and Stark spectra together with the spectra of pheophytin-modified RCs, and

  4. Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory

    DEFF Research Database (Denmark)

    Norman, Patrick; Jensen, Hans Jørgen Aagaard

    2012-01-01

    A theoretical characterization of the phosphorescence decay traces of a prototypical platinum (II) organic chromophore has been conducted. The phosphorescence wavelength and radiative lifetime are predicted to equal 544 nm and 160 μs, respectively. The third triplet state is assigned as participa...

  5. The political economy of redistribution in the US in the aftermath of World War II and the delayed impacts of the Great Depression: evidence and theory

    NARCIS (Netherlands)

    Beetsma, R.M.W.J.; Cukierman, A.; Giuliodori, M.

    2012-01-01

    The paper presents evidence of an substantial upward ratchet in transfers and taxes in the U.S. around World-War II. This finding is explained within a political-economy framework involving an executive who sets defense spending and the median voter in the population who interacts with a (richer)

  6. The political economy of redistribution in the U.S. in the aftermath of World War II and the delayed impacts of the Great Depression - Evidence and theory

    NARCIS (Netherlands)

    Beetsma, R.; Cukierman, A.; Giuliodori, M.

    2009-01-01

    The paper presents evidence of an upward ratchet in transfers and taxes in the U.S. around World-War II. This finding is explained within a political-economy framework involving an executive who sets defense spending and the median voter in the population who interacts with a (richer) agenda setter

  7. Design Theory in Information Systems

    Directory of Open Access Journals (Sweden)

    Shirley Gregor

    2002-11-01

    Full Text Available The aim of this paper is to explore an important category of information systems knowledge that is termed “design theory”. This knowledge is distinguished as the fifth of five types of theory: (i theory for analysing and describing, (ii theory for understanding, (iii theory for predicting, (iv theory for explaining and predicting, and (v theory for design and action. Examples of design theory in information systems are provided, with associated research methods. The limited understanding and recognition of this type of theory in information systems indicates that further debate concerning its nature and role in our discipline is needed.

  8. Modelling of simultaneous mass and heat transfer with chemical reaction using the Maxwell-Stefan theory II. Non-isothermal study

    NARCIS (Netherlands)

    Frank, M.J.W.; Frank, M.J.W.; Kuipers, J.A.M.; Krishna, R.; van Swaaij, Willibrordus Petrus Maria

    1995-01-01

    In Part I a general applicable model has been developed which calculates mass and heat transfer fluxes through a vapour/gas-liquid interface in case a reversible chemical reaction with associated heat effect takes place in the liquid phase. In this model the Maxwell-Stefan theory has been used to

  9. In-Flight Aeroelastic Stability of the Thermal Protection System on the NASA HIAD, Part II: Nonlinear Theory and Extended Aerodynamics

    Science.gov (United States)

    Goldman, Benjamin D.; Dowell, Earl H.; Scott, Robert C.

    2015-01-01

    Conical shell theory and a supersonic potential flow aerodynamic theory are used to study the nonlinear pressure buckling and aeroelastic limit cycle behavior of the thermal protection system for NASA's Hypersonic Inflatable Aerodynamic Decelerator. The structural model of the thermal protection system consists of an orthotropic conical shell of the Donnell type, resting on several circumferential elastic supports. Classical Piston Theory is used initially for the aerodynamic pressure, but was found to be insufficient at low supersonic Mach numbers. Transform methods are applied to the convected wave equation for potential flow, and a time-dependent aerodynamic pressure correction factor is obtained. The Lagrangian of the shell system is formulated in terms of the generalized coordinates for all displacements and the Rayleigh-Ritz method is used to derive the governing differential-algebraic equations of motion. Aeroelastic limit cycle oscillations and buckling deformations are calculated in the time domain using a Runge-Kutta method in MATLAB. Three conical shell geometries were considered in the present analysis: a 3-meter diameter 70 deg. cone, a 3.7-meter 70 deg. cone, and a 6-meter diameter 70 deg. cone. The 6-meter configuration was loaded statically and the results were compared with an experimental load test of a 6-meter HIAD. Though agreement between theoretical and experimental strains was poor, the circumferential wrinkling phenomena observed during the experiments was captured by the theory and axial deformations were qualitatively similar in shape. With Piston Theory aerodynamics, the nonlinear flutter dynamic pressures of the 3-meter configuration were in agreement with the values calculated using linear theory, and the limit cycle amplitudes were generally on the order of the shell thickness. The effect of axial tension was studied for this configuration, and increasing tension was found to decrease the limit cycle amplitudes when the circumferential

  10. Development and testing of a theory-based behavioural change intervention: a pilot investigation in a nursery school in a deprived area of Scotland.

    Science.gov (United States)

    Gilinsky, A; Swanson, V; Merrett, M; Power, K; Marley, L

    2012-03-01

    Investigate the effect of a theory-based intervention on oral-health knowledge, attitudes and behaviours of early years staff (EYS), parents and nursery children. Qualitative research with staff and parents from eight nurseries through interviews/focus groups. An intervention was developed and piloted using pre-posttest design. Nurseries in deprived communities in Dundee, Scotland. 111 children aged 3-5 years attending nursery, including 79 parents and 8 nursery staff. Staff session targeted outcome expectancies, subjective norms and self-efficacy for tooth-brushing in nursery using information provision, modelling and goal-setting, followed by a three-week intervention. Parent-child dyads received a leaflet with instructions for goal-setting, planning and monitoring home brushing. Tooth-brushing self-monitoring materials (e.g. two-minute timer, diaries) were used and certificates provided in the nursery as rewards. EYS knowledge, attitudes and behaviours were assessed before and after the intervention using self-report questionnaires. Parents completed interviews assessing beliefs about tooth-brushing and their children's tooth-brushing behaviour at baseline and post-intervention follow-up. Significant improvements in staff knowledge, but not attitudes, self-efficacy, or nursery tooth-brushing were reported. Parent-child dyads completing the intervention were not more likely to report their child carried out twice-daily tooth-brushing at home. The intervention did not improve parents' intentions to brush their child's teeth twice a day or beliefs about the ease of twice-daily tooth-brushing. Only past behaviour significantly predicted posttest brushing. Parents who found brushing easier at baseline were more likely to complete the intervention. Recommendations are made regarding implementing psychological theory and methods into oral-health interventions.

  11. A psychometric investigation of the Hypersexual Disorder Screening Inventory among highly sexually active gay and bisexual men: An item response theory analysis

    Science.gov (United States)

    Parsons, Jeffrey T.; Rendina, H. Jonathon; Ventuneac, Ana; Cook, Karon F.; Grov, Christian; Mustanski, Brian

    2013-01-01

    Introduction The Hypersexual Disorder Screening Inventory (HDSI) was designed as an instrument for the screening of hypersexuality by the American Psychiatric Association’s DSM-5 taskforce. Aim Our study sought to conduct a psychometric analysis of the HDSI, including an investigation of its underlying structure and reliability utilizing Item Response Theory (IRT) modeling, and an examination of its polythetic scoring criteria in comparison to a standard dimensionally-based cutoff score. Methods We examined a diverse group of 202 highly sexually active gay and bisexual men in New York City. We conducted psychometric analyses of the HDSI, including both confirmatory factor analysis of its structure and item response theory analysis of the item and scale reliabilities. Main Outcome Measures We utilized the Hypersexual Disorder Screening Inventory. Results The HDSI adequately fit a single-factor solution, although there was evidence that two of the items may measure a second factor that taps into sex as a form of coping. The scale showed evidence of strong reliability across much of the continuum of hypersexuality and results suggested that, in addition to the proposed polythetic scoring criteria, a cutoff score of 20 on the severity index might be used for preliminary classification of HD. Conclusion The HDSI was found to be highly reliable and results suggested that a unidimensional, quantitative conception of hypersexuality with a clinically relevant cutoff score may be more appropriate than a qualitative syndrome comprised of multiple distinct clusters of problems. However, we also found preliminary evidence that three clusters of symptoms may constitute an HD syndrome as opposed to the two clusters initially proposed. Future research is needed to determine which of these issues are characteristic of the hypersexuality and HD constructs themselves and which are more likely to be methodological artifacts of the HDSI. PMID:23534845

  12. Ab initio density functional theory investigation of the structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases

    Energy Technology Data Exchange (ETDEWEB)

    Arghavani Nia, Borhan, E-mail: b.arghavani@gmail.com [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Sedighi, Matin [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Shahrokhi, Masoud [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Moradian, Rostam [Nano-Science and Nano-Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of); Computational Physics Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-1795, Tehran (Iran, Islamic Republic of)

    2013-11-15

    A density functional theory study of structural, electronical and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. In the exchange–correlation potential, generalized gradient approximation (PBE-GGA) has been used to calculate lattice parameters, bulk modulus, cohesive energy, dielectric function and energy loss spectra. The electronic band structure of this compound has been calculated using the above two approximations as well as another form of PBE-GGA, proposed by Engle and Vosko (EV-GGA). It is found that the hexagonal phase of Ca{sub 3}Sb{sub 2} has an indirect gap in the Γ→N direction; while in the cubic phase there is a direct-gap at the Γ point in the PBE-GGA and EV-GGA. Effects of applying pressure on the band structure of the system studied and optical properties of these systems were calculated. - Graphical abstract: A density functional theory study of structural, electronic and optical properties of Ca{sub 3}Sb{sub 2} compound in hexagonal and cubic phases is presented. Display Omitted - Highlights: • Physical properties of Ca{sub 3}Sb{sub 2} in hexagonal and cubic phases are investigated. • It is found that the hexagonal phase is an indirect gap semiconductor. • Ca{sub 3}Sb{sub 2} is a direct-gap semiconductor at the Γ point in the cubic phase. • By increasing pressure the semiconducting band gap and anti-symmetry gap are decreased.

  13. Spectroscopic, DNA binding ability, biological activity, DFT calculations and non linear optical properties (NLO) of novel Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) complexes with ONS Schiff base

    Science.gov (United States)

    Abdel Aziz, Ayman A.; Elantabli, Fatma M.; Moustafa, H.; El-Medani, Samir M.

    2017-08-01

    The reaction of Co(II), Cu(II), Zn(II), Cd(II) and Hg(II) with the synthesized N-(2-hydroxy-1-naphthylidene)-2-aminothiophenol Schiff base ligand (H2L) at room temperature resulted in the formation of the five complexes; [Co(HL)2]H2O, 1; [M(HL)2] (M = Cu, Zn and Cd), (2-4) and [Hg(HL)Cl], 5. The ligand and its complexes were characterized based on elemental analyses, IR, 1H NMR, magnetic measurement, molar conductance, and thermal analysis. Coats and Redfern method was used to compute the kinetic and thermodynamic parameters. Antimicrobial activities of H2L and its complexes have been studied. The binding of Co(II), Cu(II) and Zn(II) complexes to calf thymus DNA (CT-DNA) has been investigated using UV-Vis and fluorescence absorption spectra. The results indicated that the ligand and its complexes may bind to DNA by intercalation modes, with a much higher binding affinity of the complexes than that of the ligand. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory, and it was found that these geometries are non-linear. The calculated EHOMO and ELUMO energies of the studied complexes can be used to calculate the global properties. The calculated nonlinear optical parameters (NLO); first order hyperpolarizibility (β) of the studied complexes show promising optical properties.

  14. Iron(III and copper(II complexes bearing 8-quinolinol with amino-acids mixed ligands: Synthesis, characterization and antibacterial investigation

    Directory of Open Access Journals (Sweden)

    Saliu A. Amolegbe

    2015-09-01

    Full Text Available Four d-orbital metal complexes with mixed ligands derived from 8-hydroxyquinoline (HQ and amino acids (AA: l-alanine and methionine have been synthesized through a mild reflux in alkaline solution and characterized by elemental analyses, infrared, electronic transition, and temperature dependant magnetic susceptibility. The IR spectroscopy revealed that iron and copper ions coordinated through carbonyl (CO, hydroxyl group (OH of the amino acids, N-pyridine ring of hydroxyquinoline. The elemental analysis measurement with other obtained data suggested an octahedral geometry for the iron(III complexes and tetrahedral geometry for the copper(II complexes. From the molar magnetic susceptibility measurement, the iron(III system (S = 5/2 d5 (non-degenerate 6A1 with χmT = 0.38 cm3 Kmol−1 showed an antiferromagnetic while Cu2+ ions system (S = ½ (2T2g has χmT = 4.77 cm3 Kmol−1 described as paramagnetic behaviour. In vitro antimicrobial investigations of the metal complexes against standard bacteria species gave significant inhibition with, copper complex showing highest inhibitions against Pseudomonas aeruginosa (ATCC27853 of 43 mm at 10 μg/ml signalling its potential as pharmaceutical or chemotherapeutic agents.

  15. Klimt artwork (Part II): material investigation by backscattering Fe-57 Mössbauer- and Raman- spectroscopy, SEM and p-XRF

    Science.gov (United States)

    Costa, B. F. O.; Lehmann, R.; Wengerowsky, D.; Blumers, M.; Sansano, A.; Rull, F.; Schmidt, H.-J.; Dencker, F.; Niebur, A.; Klingelhöfer, G.; Sindelar, R.; Renz, F.

    2016-12-01

    In a rediscovered Klimt-artwork " Trompetender Putto" material tests have been conducted. We report studies on different points of the painting. The spots are of different colors, mainly taken in spots of the painting not restaurated. MIMOS II Fe-57 Mössbauer spectroscopy revealed mainly haematite and nano particle oxides in red and red/brown colors. Brown colors also contain crystallized goethite. In brown/ochre colors the same pigments as in brown colors are observed, but there is less quantity of goethite and more quantity of haematite. The green colors show Fe-rich clays, like celadonite or glauconite and or lepidocrocite as main component. Raman spectroscopy revealed cinnabar in red colors of the Scarf; and massicot in brown/ochre points, i.e. in the Left Wing of the "Putto". With scanning electron microscopy, various layers of the original and of overpainting could be recognized. The investigations of sample 1 show three layers of colored materials, which were identified as zinc-white, cinnabar and galena as well as carbon compounds. In sample 2 four layers could be detected. These are identified (bottom to top) as gypsum and lead-white (layer 1), zinc-white (layer 2), lead-white and cinnabar (layer 3) and titanium-white (layer 4). The elementary composition was examined with the portable X-ray-fluorescence analysis for qualitative manner at different points.

  16. Klimt artwork (Part II): material investigation by backscattering Fe-57 Mössbauer- and Raman- spectroscopy, SEM and p-XRF

    Energy Technology Data Exchange (ETDEWEB)

    Costa, B. F. O. [University of Coimbra, CFisUC, Physics Department (Portugal); Lehmann, R.; Wengerowsky, D. [Leibniz Universität Hannover, Institut für Anorganische Chemie (Germany); Blumers, M. [Joh. Gutenberg-Universität Mainz, Institut für Anorganische Chemie und Analytische Chemie (Germany); Sansano, A.; Rull, F. [Unidad Asociada UVA-CSIC Centro de Astrobiologia (Spain); Schmidt, H.-J. [Leibniz Universität Hannover, Institut für Anorganische Chemie (Germany); Dencker, F. [Hochschule Hannover, Fakultät II-Maschinenbau und Bioverfahrenstechnik (Germany); Niebur, A. [Technische Universität Dresden, Institut für Physikalische Chemie (Germany); Klingelhöfer, G. [Joh. Gutenberg-Universität Mainz, Institut für Anorganische Chemie und Analytische Chemie (Germany); Sindelar, R. [Hochschule Hannover, Fakultät II-Maschinenbau und Bioverfahrenstechnik (Germany); Renz, F., E-mail: renz@acd.uni-hannover.de [Leibniz Universität Hannover, Institut für Anorganische Chemie (Germany)

    2016-12-15

    In a rediscovered Klimt-artwork “Trompetender Putto” material tests have been conducted. We report studies on different points of the painting. The spots are of different colors, mainly taken in spots of the painting not restaurated. MIMOS II Fe-57 Mössbauer spectroscopy revealed mainly haematite and nano particle oxides in red and red/brown colors. Brown colors also contain crystallized goethite. In brown/ochre colors the same pigments as in brown colors are observed, but there is less quantity of goethite and more quantity of haematite. The green colors show Fe-rich clays, like celadonite or glauconite and or lepidocrocite as main component. Raman spectroscopy revealed cinnabar in red colors of the Scarf; and massicot in brown/ochre points, i.e. in the Left Wing of the “Putto”. With scanning electron microscopy, various layers of the original and of overpainting could be recognized. The investigations of sample 1 show three layers of colored materials, which were identified as zinc-white, cinnabar and galena as well as carbon compounds. In sample 2 four layers could be detected. These are identified (bottom to top) as gypsum and lead-white (layer 1), zinc-white (layer 2), lead-white and cinnabar (layer 3) and titanium-white (layer 4). The elementary composition was examined with the portable X-ray-fluorescence analysis for qualitative manner at different points.

  17. Crystal structure of nonadentate tricompartmental ligand derived from pyridine-2,6-dicarboxylic acid: Spectroscopic, electrochemical and thermal investigations of its transition metal(II) complexes

    Science.gov (United States)

    Vadavi, Ramesh S.; Shenoy, Rashmi V.; Badiger, Dayananda S.; Gudasi, Kalagouda B.; Devi, L. Gomathi; Nethaji, Munirathinam

    2011-07-01

    The coordinating behavior of a new dihydrazone ligand, 2,6-bis[(3-methoxysalicylidene)hydrazinocarbonyl]pyridine towards manganese(II), cobalt(II), nickel(II), copper(II), zinc(II) and cadmium(II) has been described. The metal complexes were characterized by magnetic moments, conductivity measurements, spectral (IR, NMR, UV-Vis, FAB-Mass and EPR) and thermal studies. The ligand crystallizes in triclinic system, space group P-1, with α = 98.491(10)°, β = 110.820(10)° and γ = 92.228(10)°. The cell dimensions are a = 10.196(7) Å, b = 10.814(7) Å, c = 10.017(7) Å, Z = 2 and V = 1117.4(12). IR spectral studies reveal the nonadentate behavior of the ligand. All the complexes are neutral in nature and possess six-coordinate geometry around each metal center. The X-band EPR spectra of copper(II) complex at both room temperature and liquid nitrogen temperature showed unresolved broad signals with giso = 2.106. Cyclic voltametric studies of copper(II) complex at different scan rates reveal that all the reaction occurring are irreversible.

  18. Spectrophotometric study of Co(II, Ni(II, Cu(II, Zn(II, Pd(II and Hg(II complexes with isatin- β-thiosemicarbazone

    Directory of Open Access Journals (Sweden)

    SANDRA S. KONSTANTINOVIC

    2007-10-01

    Full Text Available The composition and stability of the complexes of isatin-b-thiosemicarba­zone with Co(II, Ni(II, Cu(II, Zn(II, Pd(II and Hg(II have been investigated us­ing spectrophotometric method at 30 °C and constant ionic strength of 0.1 mol dm-3 (KNO3 in 70 % ethanol. Experimental results indicate the formation of MeL and MeL2 complexes for Ni(II and Co(II, and MeL for Cu(II, Zn(II, Pd(II and Hg(II complexes, whose stability constants, bn, have been calculated using a com­puteri­zed iterative method of successive approximation.

  19. Investigation of standardized patient ratings of humanistic competence on a medical licensure examination using Many-Facet Rasch Measurement and generalizability theory.

    Science.gov (United States)

    Zhang, Xiuyuan; Roberts, William L

    2013-12-01

    Humanistic doctor-patient interaction has been measured for eight years using the Global Patient Assessment (GPA) tool in the national osteopathic clinical skills medical licensure examination. Standardized patients (SPs) apply the GPA tool to rate examinees' competence on doctor-patient communication, interpersonal skills, and professionalism. Many-Facet Rasch Measurement was employed to evaluate the overall functioning of the GPA rating scale and to estimate measurement errors associated with characteristics of SP raters and medical case presentations. Generalizability theory was applied to investigate variance components corresponding to each facet of interest. For the 2010-2011 testing cycle, 50,090 SP ratings were analyzed. Although SP raters varied in leniency/stringency of rating, SPs differentiated the six GPA aspects in difficulty, and utilized a reasonable range of the 9-point scale. Reliability indices resulted in sufficient examinee separation, 0.94, from the Rasch model and sufficient dependability from the generalizability analysis for raw scores, 0.83, and transformed Rasch scores, 0.97. Results indicate that medical students' humanistic competence can be reliably measured through the GPA tool in the simulated environment. These measurement models supplement other means of observation and quality control with valuable information about the psychometric quality of SP ratings of humanistic competence.

  20. An ab-initio density functional theory investigation of fullerene/Zn-phthalocyanine (C60/ZnPc) interface with face-on orientation

    Energy Technology Data Exchange (ETDEWEB)

    Javaid, Saqib [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan); National Centre of Physics, Islamabad (Pakistan); Javed Akhtar, M., E-mail: javedakhtar6@gmail.com [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan)

    2015-07-28

    We have employed density functional theory to study the C60/ZnPc interface with face-on orientation, which has recently been tailored experimentally. For this purpose, adsorption of ZnPc on C60 has been studied, while taking into account different orientations of C60. Out of various adsorption sites investigated, 6:6 C-C bridge position in apex configuration of C60 has been found energetically the most favourable one with C60-ZnPc adsorption distance of ∼2.77 Å. The adsorption of ZnPc on C60 ensues both charge re-organization and charge transfer at the interface, resulting in the formation of interface dipole. Moreover, by comparing results with that of C60/CuPc interface, we show that the direction of interface dipole can be tuned by the change of the central atom of the phthalocyanine molecule. These results highlight the complexity of electronic interactions present at the C60/Phthalocyanine interface.