Towards a comprehensive theory for He II: I. A zero-temperature hybrid approach

International Nuclear Information System (INIS)

Ghassib, H.B.; Khudeir, A.M.

1982-09-01

A simple hybrid approach based on a gauge theory as well as a Hartree formalism, is presented for He II at zero temperature. Although this is intended to be merely a first step in an all-embracing theory, it already resolves quite neatly several old inconsistencies and corrects a few errors. As an illustration of its feasibility, a crude but instructive calculation is performed for the static structure factor of the system at low momentum transfers. A number of planned extensions and generalizations are outlined. (author)

Quantitative investigation of linear arbitrary polarization in an APPLE-II undulator.

Science.gov (United States)

Hand, Matthew; Wang, Hongchang; Maccherozzi, Francesco; Apollonio, Marco; Zhu, Jingtao; Dhesi, Sarnjeet S; Sawhney, Kawal

2018-03-01

Insertion devices are utilized at synchrotron radiation facilities around the world for their capability to provide a high-brilliance X-ray beam. APPLE-II type undulators are especially important for their capacity to switch between a variety of photon beam polarization states. A high-precision soft X-ray polarimeter has been used to investigate the polarization calibration of an APPLE-II undulator (period length λ u = 64 mm) installed on beamline I06 at Diamond Light Source. Systematic measurement of the beam polarization state at a range of linear arbitrary angles has been compared with the expected result for a given set of undulator gap and row phase parameters calculated from theory. Determination of the corresponding Stokes-Poincaré parameters from the measured data reveals a discrepancy between the two. The limited number of energy/polarization combinations included in the undulator calibration tables necessitates the use of interpolated values for the missing points which is expected to contribute to the discrepancy. However, by modifying the orbit of the electron beam through the undulator by at least 160 µm it has been found that for certain linear polarizations the discrepancies can be corrected. Overall, it is suggested that complete correction of the Stokes-Poincaré parameters for all linear angles would require alteration of both these aspects.

Non-renormalisation conditions in type II string theory and maximal supergravity

International Nuclear Information System (INIS)

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

2007-01-01

This paper considers general features of the derivative expansion of Feynman diagram contributions to the four-graviton scattering amplitude in eleven-dimensional supergravity compactified on a two-torus. These are translated into statements about interactions of the form D 2k R 4 in type II superstring theories, assuming the standard M-theory/string theory duality relationships, which provide powerful constraints on the effective interactions. In the ten-dimensional IIA limit we find that there can be no perturbative contributions beyond k string loops (for k>0). Furthermore, the genus h = k contributions are determined exactly by the one-loop eleven-dimensional supergravity amplitude for all values of k. A plausible interpretation of these observations is that the sum of h-loop Feynman diagrams of maximally extended supergravity is less divergent than might be expected and could be ultraviolet finite in dimensions d<4+6/h - the same bound as for N = 4 Yang-Mills

Non-renormalisation conditions in type II string theory and maximal supergravity

Science.gov (United States)

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

2007-02-01

This paper considers general features of the derivative expansion of Feynman diagram contributions to the four-graviton scattering amplitude in eleven-dimensional supergravity compactified on a two-torus. These are translated into statements about interactions of the form D2kR4 in type II superstring theories, assuming the standard M-theory/string theory duality relationships, which provide powerful constraints on the effective interactions. In the ten-dimensional IIA limit we find that there can be no perturbative contributions beyond k string loops (for k>0). Furthermore, the genus h = k contributions are determined exactly by the one-loop eleven-dimensional supergravity amplitude for all values of k. A plausible interpretation of these observations is that the sum of h-loop Feynman diagrams of maximally extended supergravity is less divergent than might be expected and could be ultraviolet finite in dimensions d<4+6/h - the same bound as for N = 4 Yang-Mills.

Superstring theory

International Nuclear Information System (INIS)

Schwarz, J.H.

1985-01-01

Dual string theories, initially developed as phenomenological models of hadrons, now appear more promising as candidates for a unified theory of fundamental interactions. Type I superstring theory (SST I), is a ten-dimensional theory of interacting open and closed strings, with one supersymmetry, that is free from ghosts and tachyons. It requires that an SO(eta) or Sp(2eta) gauge group be used. A light-cone-gauge string action with space-time supersymmetry automatically incorporates the superstring restrictions and leads to the discovery of type II superstring theory (SST II). SST II is an interacting theory of closed strings only, with two D=10 supersymmetries, that is also free from ghosts and tachyons. By taking six of the spatial dimensions to form a compact space, it becomes possible to reconcile the models with our four-dimensional perception of spacetime and to define low-energy limits in which SST I reduces to N=4, D=4 super Yang-Mills theory and SST II reduces to N=8, D=4 supergravity theory. The superstring theories can be described by a light-cone-gauge action principle based on fields that are functionals of string coordinates. With this formalism any physical quantity should be calculable. There is some evidence that, unlike any conventional field theory, the superstring theories provide perturbatively renormalizable (SST I) or finite (SST II) unifications of gravity with other interactions

Type II Superstring Field Theory: Geometric Approach and Operadic Description

CERN Document Server

Jurco, Branislav

2013-01-01

We outline the construction of type II superstring field theory leading to a geometric and algebraic BV master equation, analogous to Zwiebach's construction for the bosonic string. The construction uses the small Hilbert space. Elementary vertices of the non-polynomial action are described with the help of a properly formulated minimal area problem. They give rise to an infinite tower of superstring field products defining a $\\mathcal{N}=1$ generalization of a loop homotopy Lie algebra, the genus zero part generalizing a homotopy Lie algebra. Finally, we give an operadic interpretation of the construction.

Higher derivatives in Type II and M-theory on Calabi-Yau threefolds

Science.gov (United States)

Grimm, Thomas W.; Mayer, Kilian; Weissenbacher, Matthias

2018-02-01

The four- and five-dimensional effective actions of Calabi-Yau threefold compactifications are derived with a focus on terms involving up to four space-time derivatives. The starting points for these reductions are the ten- and eleven-dimensional supergravity actions supplemented with the known eight-derivative corrections that have been inferred from Type II string amplitudes. The corrected background solutions are determined and the fluctuations of the Kähler structure of the compact space and the form-field back-ground are discussed. It is concluded that the two-derivative effective actions for these fluctuations only takes the expected supergravity form if certain additional ten- and eleven-dimensional higher-derivative terms for the form-fields are included. The main results on the four-derivative terms include a detailed treatment of higher-derivative gravity coupled to Kähler structure deformations. This is supplemented by a derivation of the vector sector in reductions to five dimensions. While the general result is only given as an expansion in the fluctuations, a complete treatment of the one-Kähler modulus case is presented for both Type II theories and M-theory.

A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

Science.gov (United States)

Vélez, Ederley; Alberola, Antonio; Polo, Víctor

2009-12-17

The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

Kinetic and spectroscopic investigation of CoII, NiII, and N-oxalylglycine inhibition of the FeII/α-ketoglutarate dioxygenase, TauD

International Nuclear Information System (INIS)

Kalliri, Efthalia; Grzyska, Piotr K.; Hausinger, Robert P.

2005-01-01

Co II , Ni II , and N-oxalylglycine (NOG) are well-known inhibitors of Fe II /α-ketoglutarate (αKG)-dependent hydroxylases, but few studies describe their kinetics and no spectroscopic investigations have been reported. Using taurine/αKG dioxygenase (TauD) as a paradigm for this enzyme family, time-dependent inhibition assays showed that Co II and Ni II follow slow-binding inhibition kinetics. Whereas Ni II -substituted TauD was non-chromophoric, spectroscopic studies of the Co II -substituted enzyme revealed a six-coordinate site (protein alone or with αKG) that became five-coordinate upon taurine addition. The Co II spectrum was not perturbed by a series of anions or oxidants, suggesting the Co II is inaccessible and could be used to stabilize the protein. NOG competed weakly (K i ∼ 290 μM) with αKG for binding to TauD, with the increased electron density of NOG yielding electronic transitions for NOG-Fe II -TauD and taurine-NOG-Fe II -TauD at 380 nm (ε 38 90-105 M -1 cm -1 ). The spectra of the NOG-bound TauD species did not change significantly upon oxygen exposure, arguing against the formation of an oxygen-bound state mimicking an early intermediate in catalysis

Understanding women's mammography intentions: a theory-based investigation.

Science.gov (United States)

Naito, Mikako; O'Callaghan, Frances V; Morrissey, Shirley

2009-01-01

The present study compared the utility of two models (the Theory of Planned Behavior and Protection Motivation Theory) in identifying factors associated with intentions to undertake screening mammography, before and after an intervention. The comparison was made between the unique components of the two models. The effect of including implementation intentions was also investigated. Two hundred and fifty-one women aged 37 to 69 years completed questionnaires at baseline and following the delivery of a standard (control) or a protection motivation theory-based informational intervention. Hierarchical multiple regressions indicated that theory of planned behavior variables were associated with mammography intentions. Results also showed that inclusion of implementation intention in the model significantly increased the association with mammography intentions. The findings suggest that future interventions aiming to increase screening mammography participation should focus on the theory of planned behavior variables and that implementation intention should also be targeted.

Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

DEFF Research Database (Denmark)

Verma, Ashok K.; Modak, P.; Sharma, Surinder M.

2013-01-01

First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties......-I to Am-II transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of Hartree-Fock exchange energy replacing the DFT exchange energy) than the fourth phase in order...

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.

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.

Syntheses, spectroscopic and thermal analyses of cyanide bridged heteronuclear polymeric complexes: [M(L)2Ni(CN)4]n (Ldbnd N-methylethylenediamine or N-ethylethylenediamine; Mdbnd Ni(II), Cu(II), Zn(II) or Cd(II))

Science.gov (United States)

Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla

2016-02-01

Polymeric tetracyanonickelate(II) complexes of the type [M(L)2Ni(CN)4]n (Ldbnd N-methylethylenediamine (men) or N-ethylethylenediamine (neen); Mdbnd Ni(II), Cu(II), Zn(II) or Cd(II)) have been prepared and characterized by FT-IR, Raman spectroscopy, thermal and elemental analysis techniques. Additionally, FT-IR and Raman spectral analyses of men and neen have experimentally and theoretically investigated in the range of 4000-250 cm-1. The corresponding vibration assignments of men and neen are performed by using B3LYP density functional theory (DFT) method together with 6-31 G(d) basis set. The spectral features of the complexes suggest that the coordination environment of the M(II) ions are surrounded by the two symmetry related men and neen ligands and the two symmetry related N atom of cyanide groups, whereas the Ni(II) atoms are coordinated with a square-planar to four C atoms of the cyanide groups. Polymeric structures of the complexes consist of one dimensional alternative chains of [M(L)2]2+ and [Ni(CN)4]2- moieties. The thermal decompositions in the temperature range 30-700 °C of the complexes were investigated in the static air atmosphere.

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.

Investigations of gas entrainment in KNK II

International Nuclear Information System (INIS)

Hoppe, P.; Massier, H.; Mitzel, F.; Vaeth, W.

1979-08-01

During commissioning of KNK II operational difficulties were encountered due to gas entrainment in the coolant. This gas entrainment caused negative reactivity fluctuations which tripped the reactor repeatedly. Since first investigations indicated one main cause of the gas entrainment and the existence of an accumulation process, a technical modification (installation of a throttle valve) for remedy was performed. This report describes the investigations made after the plant modification. The main objective was to test the effectiveness of the modifications and to look into the following still open problems: Localization of the gas storage, detection and estimation of a permanent gas entrainment and the analysis of positive power overshoots being observed in connection with the gas bubbles

Analysis of EBR-II neutron and photon physics by multidimensional transport-theory techniques

International Nuclear Information System (INIS)

Jacqmin, R.P.; Finck, P.J.; Palmiotti, G.

1994-01-01

This paper contains a review of the challenges specific to the EBR-II core physics, a description of the methods and techniques which have been developed for addressing these challenges, and the results of some validation studies relative to power-distribution calculations. Numerical tests have shown that the VARIANT nodal code yields eigenvalue and power predictions as accurate as finite difference and discrete ordinates transport codes, at a small fraction of the cost. Comparisons with continuous-energy Monte Carlo results have proven that the errors introduced by the use of the diffusion-theory approximation in the collapsing procedure to obtain broad-group cross sections, kerma factors, and photon-production matrices, have a small impact on the EBR-II neutron/photon power distribution

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

Science.gov (United States)

Phillips, Jordan J; Peralta, Juan E

2014-08-07

To benchmark the performance of a new method based on noncollinear coupled-perturbed density functional theory [J. Chem. Phys. 138, 174115 (2013)], we calculate the magnetic exchange couplings in a series of triply bridged ferromagnetic dinuclear Cu(II) complexes that have been recently synthesized [Phys. Chem. Chem. Phys. 15, 1966 (2013)]. We find that for any basis-set the couplings from our noncollinear coupled-perturbed methodology are practically identical to those of spin-projected energy-differences when a hybrid density functional approximation is employed. This demonstrates that our methodology properly recovers a Heisenberg description for these systems, and is robust in its predictive power of magnetic couplings. Furthermore, this indicates that the failure of density functional theory to capture the subtle variation of the exchange couplings in these complexes is not simply an artifact of broken-symmetry methods, but rather a fundamental weakness of current approximate density functionals for the description of magnetic couplings.

Light-front QCD. II. Two-component theory

International Nuclear Information System (INIS)

Zhang, W.; Harindranath, A.

1993-01-01

The light-front gauge A a + =0 is known to be a convenient gauge in practical QCD calculations for short-distance behavior, but there are persistent concerns about its use because of its ''singular'' nature. The study of nonperturbative field theory quantizing on a light-front plane for hadronic bound states requires one to gain a priori systematic control of such gauge singularities. In the second paper of this series we study the two-component old-fashioned perturbation theory and various severe infrared divergences occurring in old-fashioned light-front Hamiltonian calculations for QCD. We also analyze the ultraviolet divergences associated with a large transverse momentum and examine three currently used regulators: an explicit transverse cutoff, transverse dimensional regularization, and a global cutoff. We discuss possible difficulties caused by the light-front gauge singularity in the applications of light-front QCD to both old-fashioned perturbative calculations for short-distance physics and upcoming nonperturbative investigations for hadronic bound states

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.

Coordination chemistry of sugar-phosphate complexes with palladium(II), rhenium(V) and zinc(II)

Energy Technology Data Exchange (ETDEWEB)

Steinborn, Christian Martin

2013-05-21

As described before, some studies dealing with coordination chemistry of sugar phosphates are available but no analogous complexes of Zn{sup II} have been investigated yet. The primary goal of this work is, therefore, to fill this gap. In order to stay close to the active sites of enzymes such as class-II-aldolase, the simple metal fragment Zn{sup II}(dien) is used. NMR spectroscopy is used primarily as analytical method since it enables the investigation of both complex equilibria in solution and pH dependence of metal-binding sites. Since this approach is challenging due to the fast metal-ligand exchange and the absence of CIS values, it is necessary to improve the significance of NMR data collected from sugar-phosphate complexes with Zn{sup II}. Hence, further experiments are performed with molecules similar to sugar phosphates such as reducing and methylated sugars or polyols. Beside NMR spectroscopy, crystal-structure analysis will be used to get more detailed information about the binding pattern of the complexes. Additionally, sugar-phosphate complexes of Pd{sup II} are investigated. Further experiments are conducted, on the one hand, to synthesise more sugarphosphate complexes with ReVON2 fragments, and, on the other hand, to grow crystals confirming the theory about mixed sugar-core-phosphate chelation.

Spontaneous symmetry breaking of (1+1)-dimensional φ4 theory in light-front field theory. II

International Nuclear Information System (INIS)

Pinsky, S.S.; van de Sande, B.

1994-01-01

We discuss spontaneous symmetry breaking of (1+1)-dimensional φ 4 theory in light-front field theory using a Tamm-Dancoff truncation. We show that, even though light-front field theory has a simple vacuum state which is an eigenstate of the full Hamiltonian, the field can develop a nonzero vacuum expectation value. This occurs because the zero mode of the field must satisfy an operator-valued constraint equation. In the context of (1+1)-dimensional φ 4 theory we present solutions to the constraint equation using a Tamm-Dancoff truncation to a finite number of particles and modes. We study the behavior of the zero mode as a function of coupling and Fock space truncation. The zero mode introduces new interactions into the Hamiltonian which breaks the Z 2 symmetry of the theory when the coupling is stronger than the critical coupling. We investigate the energy spectrum in the symmetric and broken phases, show that the theory does not break down in the vicinity of the critical coupling, and discuss the connection to perturbation theory. Finally, we study the spectrum of the field φ and show that, in the broken phase, the field is localized away from φ=0 as one would expect from equal-time calculations. We explicitly show that tunneling occurs

A density functional theory and quantum theory of atoms-in-molecules analysis of the stability of Ni(II) complexes of some amino alcohol ligands.

Science.gov (United States)

Varadwaj, Pradeep R; Cukrowski, Ignacy; Perry, Christopher B; Marques, Helder M

2011-06-23

The structure of the complexes of the type [Ni(L)(H(2)O)(2)](2+), where L is an amino alcohol ligand, L = N,N'-bis(2-hydroxyethyl)-ethane-1,2-diamine (BHEEN), N,N'-bis(2-hydroxycyclohexyl)-ethane-1,2-diamine (Cy(2)EN), and N,N'-bis(2-hydroxycyclopentyl)-ethane-1,2-diamine, (Cyp(2)EN) were investigated at the X3LYP/6-31+G(d,p) level of theory both in the gas phase and in solvent (CPCM model) to gain insight into factors that control the experimental log K(1) values. We find that (i) analyses based on Bader's quantum theory of atoms in molecules (QTAIM) are useful in providing significant insight into the nature of metal-ligand bonding and in clarifying the nature of weak "nonbonded" interactions in these complexes and (ii) the conventional explanation of complex stability in these sorts of complexes (based on considerations of bond lengths, bite angles and H-clashes) could be inadequate and indeed might be misleading. The strength of metal-ligand bonds follows the order Ni-N > Ni-OH ≥ Ni-OH(2); the bonds are predominantly ionic with some covalent character decreasing in the order Ni-N > Ni-OH > Ni-OH(2), with Ni-OH(2) being close to purely ionic. We predict that the cis complexes are preferred over the trans complexes because of (i) stronger bonding to the alcoholic O-donor atoms and (ii) more favorable intramolecular interactions, which appear to be important in determining the conformation of a metal-ligand complex. We show that (i) the flexibility of the ligand, which controls the Ni-OH bond length, and (ii) the ability of the ligand to donate electron density to the metal are likely to be important factors in determining values of log K(1). We find that the electron density at the ring critical point of the cyclopentyl moieties in Cyp(2)EN is much higher than that in the cyclohexyl moieties of Cy(2)EN and interpret this to mean that Cyp(2)EN is a poorer donor of electron density to a Lewis acid than Cy(2)EN.

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.

Life Origination Hydrate Theory (LOH-Theory) and Mitosis and Replication Hydrate Theory (MRH-Theory): three-dimensional PC validation

Science.gov (United States)

Kadyshevich, E. A.; Dzyabchenko, A. V.; Ostrovskii, V. E.

2014-04-01

Size compatibility of the CH4-hydrate structure II and multi-component DNA fragments is confirmed by three-dimensional simulation; it is validation of the Life Origination Hydrate Theory (LOH-Theory).

Towards a comprehensive theory for He II: A temperature-dependent field-theoretic approach

International Nuclear Information System (INIS)

Ghassib, H.B.; Chela-Flores, J.

1983-07-01

New experimental aspects of He II, as well as recent developments in particle physics, are invoked to construct the rudiments of a comprehensive theory in which temperature-dependent U(1) and SU(2) gauge fields are incorporated into a hierarchy of effective Lagrangians. It is conjectured that an SU(n) gauge-theoretic description of superfluidity may be obtained in the limit n→infinity. However, it is outlined how experiments can be understood in the zeroth, first and second order of the hierarchy. (author)

Investigation of spontaneously broken gauge theories

International Nuclear Information System (INIS)

Nagy, T.

1978-01-01

Spontaneously broken gauge theories (SBGT) with effects treated perturbatively are investigated. The general structure of SBGT is exhibited and gauge invariant renormalization program for practical calculations is set up. The proof of renormalizability of Lee and Zinn-Justin are extended to the problems of SBGT. A general semisimple compact gauge group is used. Arbitrary fermion and scalar multiplets are considered. The structure of the Lagrangian is discussed. The problem of quantization is described and the definition of the generating functionals of the Green functions and the Green functions themselves is given

Investigating an approach to the alliance based on interpersonal defense theory.

Science.gov (United States)

Westerman, Michael A; Muran, J Christopher

2017-09-01

Notwithstanding consistent findings of significant relationships between the alliance and outcome, questions remain to be answered about the relatively small magnitude of those correlations, the mechanisms underlying the association, and how to conceptualize the alliance construct. We conducted a preliminary study of an approach to the alliance based on interpersonal defense theory, which is an interpersonal reconceptualization of defense processes, to investigate the promise of this alternative approach as a way to address the outstanding issues. We employed qualitative, theory-building case study methodology, closely examining alliance processes at four time points in the treatment of a case in terms of a case formulation based on interpersonal defense theory. The results suggested that our approach made it possible to recognize key processes in the alliance and that it helps explain how the alliance influences outcome. Our analyses also provided a rich set of concrete illustrations of the alliance phenomena identified by the theory. The findings suggest that an approach to the alliance based on interpersonal defense theory holds promise. However, although the qualitative method we employed has advantages, it also has limitations. We offer suggestions about how future qualitative and quantitative investigations could build on this study.

Investigations on cooling with forced flow of He II

International Nuclear Information System (INIS)

Srinivasan, R.; Hofmann, A.

1985-01-01

Investigations on heat transfer to flowing subcooled He II at a pressure of 7 bar have been carried out. The value of the conductivity function, f(T), at a temperature greater than Tsub(max), drops rapidly with increasing pressure. Below Tsub(max) the change in f(T) with pressure is less drastic. The Gorter-Mellink constant Asub(GM), increases linearly with pressure in the range 1.5-2 K and its pressure coefficient at 1 bar is 0.038+-0.01 per bar, independent of temperature. The temperature distribution in the test section with and without flow is adequately described by the one-dimensional model discussed in Part 1. It is concluded that for heat transfer to He II in forced flow there is no advantage in working at pressures > 1 bar. (author)

INVESTIGATION OF FISCAL AND BUDGETARY POLICIES BASED ON ECONOMIC THEORIES

Directory of Open Access Journals (Sweden)

EMILIA CAMPEANU

2011-04-01

Full Text Available Empirical analysis of fiscal and budgetary policies cannot be achieved without first knowing how they are viewed in the economic theories. This approach is important to indicate the position and implications of fiscal and budgetary policy tools in the economic theory considering their major differences. Therefore, the paper aims is to investigate the fiscal and budgetary policies based on economic theories such as neoclassical, Keynesian and neo-Keynesian theory in order to indicate their divergent points. Once known these approaches at the economic theory level is easier to establish the appropriate measures taking into consideration the framing of a country economy in a certain pattern. This work was supported from the European Social Fund through Sectoral Operational Programme Human Resources Development 2007-2013, project number POSDRU/89/1.5/S/59184 „Performance and excellence in postdoctoral research in Romanian economics science domain” (contract no. 0501/01.11.2010.

Complexation of rhodium(II) tetracarboxylates with aliphatic diamines in solution: 1H and 13C NMR and DFT investigations.

Science.gov (United States)

Jaźwiński, Jarosław; Sadlej, Agnieszka

2013-10-01

The complexation of rhodium(II) tetraacetate, tetrakistrifluoroaceate and tetrakisoctanoate with a set of diamines (ethane-1,diamine, propane-1,3-diamine and nonane-1,9-diamine) and their N,N'-dimethyl and N,N,N',N'-tetramethyl derivatives in chloroform solution has been investigated by (1) H and (13) C NMR spectroscopy and density functional theory (DFT) modelling. A combination of two bifunctional reagents, diamines and rhodium(II) tetracarboxylates, yielded insoluble coordination polymers as main products of complexation and various adducts in the solution, being in equilibrium with insoluble material. All diamines initially formed the 2 : 1 (blue), (1 : 1)n oligomeric (red) and 1 : 2 (red) axial adducts in solution, depending on the reagents' molar ratio. Adducts of primary and secondary diamines decomposed in the presence of ligand excess, the former via unstable equatorial complexes. The complexation of secondary diamines slowed down the inversion at nitrogen atoms in NH(CH3 ) functional groups and resulted in the formation of nitrogenous stereogenic centres, detectable by NMR. Axial adducts of tertiary diamines appeared to be relatively stable. The presence of long aliphatic chains in molecules (adducts of nonane-1,9-diamines or rhodium(II) tetrakisoctanoate) increased adduct solubility. Hypothetical structures of the equatorial adduct of rhodium(II) tetraacetate with ethane-1,2-diamine and their NMR parameters were explored by means of DFT calculations. Copyright © 2013 John Wiley & Sons, Ltd.

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.

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

Online usage of theory of mind continues to develop in late adolescence.

Science.gov (United States)

Dumontheil, Iroise; Apperly, Ian A; Blakemore, Sarah-Jayne

2010-03-01

The development of theory of mind use was investigated by giving a computerized task to 177 female participants divided into five age groups: Child I (7.3-9.7 years); Child II (9.8-11.4); Adolescent I (11.5-13.9); Adolescent II (14.0-17.7); Adults (19.1-27.5). Participants viewed a set of shelves containing objects, which they were instructed to move by a 'director' who could see some but not all of the objects. Correct interpretation of critical instructions required participants to use the director's perspective and only move objects that the director could see. In a control condition, participants were asked to ignore objects in slots with a grey background. Accuracy improved similarly in both conditions between Child I and Adolescent II. However, while performance of the Adolescent II and Adult groups did not differ in the control condition, the Adolescent II group made more errors than the adults in the experimental condition. These results suggest that theory of mind use improves between late adolescence and adulthood. Thus, while theory of mind tasks are passed by age 4, these data indicate that the interaction between theory of mind and executive functions continues to develop in late adolescence.

Using Activity Theory as a Base for Investigating Language Teacher ...

African Journals Online (AJOL)

Using Activity Theory as a Base for Investigating Language Teacher Education through Digital Technology. ... Log in or Register to get access to full text downloads. ... how the platform has created tensions, contradictions and transformations.

A temperature-dependent theory for HeII: Application to the liquid structure factor

International Nuclear Information System (INIS)

Chela-Flores, J.; Ghassib, H.B.

1981-08-01

A temperature-dependent theory is presented for HeII, which is based on both a gauge-theoretic formulation as well as a mean-field (Hartree) approach. A simple model calculation is then performed within this framework for the liquid structure factor of the system. In particular, explicit expressions are obtained for the low-momentum-transfer and low-temperature limits, which seem to conform with the available experimental data. Further, the curvature of the structure factor is predicted, under these circumstances, to be only mildly dependent on temperature. Throughout, we compare and contrast with other theoretical attempts, including Feynman's. (author)

Theory of flux cutting and flux transport at the critical current of a type-II superconducting cylindrical wire

International Nuclear Information System (INIS)

Clem, John R.

2011-01-01

I introduce a critical-state theory incorporating both flux cutting and flux transport to calculate the magnetic-field and current-density distributions inside a type-II superconducting cylinder at its critical current in a longitudinal applied magnetic field. The theory is an extension of the elliptic critical-state model introduced by Romero-Salazar and Perez-Rodriguez. The vortex dynamics depend in detail on two nonlinear effective resistivities for flux cutting (ρ(parallel)) and flux flow (ρ(perpendicular)), and their ratio r = ρ(parallel)/ρ(perpendicular). When r c (φ) that makes the vortex arc unstable.

Investigation of the polarization state of dual APPLE-II undulators

International Nuclear Information System (INIS)

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

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

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.

Investigation on the formation of monomethylmercury(II) in the Elbe

International Nuclear Information System (INIS)

Ebinghaus, R.; Wilken, R.D.; Gisder, P.

1994-01-01

Very little is known about transformation reactions of pollutants attached to suspended materials in the Elbe. In the present study, the influence of bacteria present in suspended particulate matter and in Elbe sediments, on dynamic transformations of mercury species was investigated. The formation of highly toxic monomethylmercury is more effective in the presence of organotin, - lead and arsenic compounds, via transmethylation reactions, than in the presence of biogenic methyldonors. Under oxic conditions, bacteria isolated from suspended particulate matter decompose methlmercury very rapidly to inorganic Hg(II), which is immobilized by the cells. In sediments, redox potential and pH value are important for the formation of methylmercury. Under anoxic conditions a pH of 6.5 is advantageous for the methylation of mercury(II)ions. (orig.) [de

Continuum theory of the mixed-state and surface Joule effects in type-II superconductors

International Nuclear Information System (INIS)

Hocquet, T.; Mathieu, P.; Simon, Y.

1992-01-01

A phenomenological theory of vortex motion, where the mixed state is regarded as a continuum, has been proposed by two of the authors in a short previous letter. Its outlines are recalled in this paper with further comments and arguments; in particular the basic equations and their implications are discussed at some length. This theory leads to a model of pinning, from which we argue that critical currents I c , in soft type-II samples of standard bulk homogeneity, should be governed essentially by surface defects. I c is interpreted as a physically well-defined part of the total transport current I, which is flowing over a small depth close to the surface. Thus, on the scale of an ordinary sample, this part of the transport current is superficial, the remaining part I-I c being uniformly distributed over the cross section. Coherently, an analysis of the dissipation in such samples predicts that the part VI c of the total Joule effect VI must arise as surface heat sources, while the Joule effect V(I-I c ), usually associated with the steady viscous flow of vortices, is uniformly distributed in the bulk. As a proof, we present a method, using second-sound acoustics, to detect and separate surface and volume heat sources. Experimental results give clear evidence of a surface Joule effect, and support the validity of our model of surface pinning in soft materials

Horonobe Underground Research Laboratory project. Synthesis of phase II (construction phase) investigations to a depth of 350 m

International Nuclear Information System (INIS)

Sato, Toshinori; Sasamoto, Hiroshi; Ishii, Eiichi; Matsuoka, Toshiyuki; Hayano, Akira; Miyakawa, Kazuya; Fujita, Tomoo; Tanai, Kenji; Nakayama, Masashi; Takeda, Masaki; Yokota, Hideharu; Aoyagi, Kazuhei; Ohno, Hirokazu; Shigeta, Naotaka; Hanamuro, Takahiro; Ito, Hiroaki

2017-03-01

The Horonobe Underground Research Laboratory (URL) Project is being pursued by the Japan Atomic Energy Agency (JAEA) to enhance the reliability of relevant disposal technologies through investigations of the deep geological environment within the host sedimentary formations at Horonobe, northern Hokkaido. The project consists of two major research areas, 'Geoscientific Research' and 'R and D on Geological Disposal', and proceeds in three overlapping phases, 'Phase I: Surface-based investigation', 'Phase II: Construction' and 'Phase III: Operation', over a period of 20 years. This report summarizes the results of the Phase II investigations carried out from April 2005 to June 2014 to a depth of 350 m. Integration of work from different disciplines into a 'geosynthesis' ensures that the Phase II goals have been successfully achieved and identifies key issues that need to be addressed in the Phase II investigations. Efforts are made to summarize as many lessons learnt from the Phase II investigations and other technical achievements as possible to form a 'knowledge base' that will reinforce the technical basis for both implementation and the formulation of safety regulations. (author)

Four-dimensional boson field theory. II. Existence

International Nuclear Information System (INIS)

Baker, G.A. Jr.

1986-01-01

The existence of the continuum, quantum field theory found by Baker and Johnson [G. A. Baker, Jr. and J. D. Johnson, J. Phys. A 18, L261 (1985)] to be nontrivial is proved rigorously. It is proved to satisfy all usual requirements of such a field theory, except rotational invariance. Currently known information is consistent with rotational invariance however. Most of the usual properties of other known Euclidean boson quantum field theories hold here, in a somewhat weakened form. Summability of the sufficiently strongly ultraviolet cutoff bare coupling constant perturbation series is proved as well as a nonzero radius of convergence for high-temperature expansions of the corresponding continuous-spin Ising model. The description of the theory by these two series methods is shown to be equivalent. The field theory is probably not asymptotically free

Stochastic theory of nonequilibrium steady states. Part II: Applications in chemical biophysics

International Nuclear Information System (INIS)

Ge Hao; Qian Min; Qian Hong

2012-01-01

The mathematical theory of nonequilibrium steady state (NESS) has a natural application in open biochemical systems which have sustained source(s) and sink(s) in terms of a difference in their chemical potentials. After a brief introduction in Section , in Part II of this review, we present the widely studied biochemical enzyme kinetics, the workhorse of biochemical dynamic modeling, in terms of the theory of NESS (Section ). We then show that several phenomena in enzyme kinetics, including a newly discovered activation–inhibition switching (Section ) and the well-known non-Michaelis–Menten-cooperativity (Section ) and kinetic proofreading (Section ), are all consequences of the NESS of driven biochemical systems with associated cycle fluxes. Section is focused on nonlinear and nonequilibrium systems of biochemical reactions. We use the phosphorylation–dephosphorylation cycle (PdPC), one of the most important biochemical signaling networks, as an example (Section ). It starts with a brief introduction of the Delbrück–Gillespie process approach to mesoscopic biochemical kinetics (Sections ). We shall discuss the zeroth-order ultrasensitivity of PdPC in terms of a new concept — the temporal cooperativity (Sections ), as well as PdPC with feedback which leads to biochemical nonlinear bistability (Section ). Also, both are nonequilibrium phenomena. PdPC with a nonlinear feedback is kinetically isomorphic to a self-regulating gene expression network, hence the theory of NESS discussed here could have wide applications to many other biochemical systems.

Kinetic Investigations on Pd(II) Catalyzed Oxidation of Some Amino ...

African Journals Online (AJOL)

Kinetic investigations on Pd(II) catalyzed oxidation of dl-serine and dl-threonine by acidic solution of potassium bromate in the presence of mercuric acetate, as a scavenger have been made in the temperature range of 30–45°C. The rate shows zero order kinetics in bromate [BrO3‾] and order of reaction is one with respect ...

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline.

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-25

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2'-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, (1)H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ). Copyright © 2014 Elsevier B.V. All rights reserved.

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.

Hydrogel-Embedded Model Photocatalytic System Investigated by Raman and IR Spectroscopy Assisted by Density Functional Theory Calculations and Two-Dimensional Correlation Analysis.

Science.gov (United States)

Geitner, Robert; Götz, Stefan; Stach, Robert; Siegmann, Michael; Krebs, Patrick; Zechel, Stefan; Schreyer, Kristin; Winter, Andreas; Hager, Martin D; Schubert, Ulrich S; Gräfe, Stefanie; Dietzek, Benjamin; Mizaikoff, Boris; Schmitt, Michael; Popp, Jürgen

2018-03-15

The presented study reports the synthesis and the vibrational spectroscopic characterization of different matrix-embedded model photocatalysts. The goal of the study is to investigate the interaction of a polymer matrix with photosensitizing dyes and metal complexes for potential future photocatalytic applications. The synthesis focuses on a new rhodamine B derivate and a Pt(II) terpyridine complex, which both contain a polymerizable methacrylate moiety and an acid labile acylhydrazone group. The methacrylate moieties are afterward utilized to synthesize functional model hydrogels mainly consisting of poly(ethylene glycol) methacrylate units. The pH-dependent and temperature-dependent behavior of the hydrogels is investigated by means of Raman and IR spectroscopy assisted by density functional theory calculations and two-dimensional correlation spectroscopy. The spectroscopic results reveal that the Pt(II) terpyridine complex can be released from the polymer matrix by cleaving the C═N bond in an acid environment. The same behavior could not be observed in the case of the rhodamine B dye although it features a comparable C═N bond. The temperature-dependent study shows that the water evaporation has a significant influence neither on the molecular structure of the hydrogel nor on the model photocatalytic moieties.

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…

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

Testing the causal theory of reference.

Science.gov (United States)

Domaneschi, Filippo; Vignolo, Massimiliano; Di Paola, Simona

2017-04-01

Theories of reference are a crucial research topic in analytic philosophy. Since the publication of Kripke's Naming and Necessity, most philosophers have endorsed the causal/historical theory of reference. The goal of this paper is twofold: (i) to discuss a method for testing experimentally the causal theory of reference for proper names by investigating linguistic usage and (ii) to present the results from two experiments conducted with that method. Data collected in our experiments confirm the causal theory of reference for people proper names and for geographical proper names. A secondary but interesting result is that the semantic domain affects reference assignment: while with people proper names speakers tend to assign the semantic reference, with geographical proper names they are prompted to assign the speaker's reference. Copyright © 2016 Elsevier B.V. All rights reserved.

Computational Investigation of the Influence of Halogen Atoms on the Photophysical Properties of Tetraphenylporphyrin and Its Zinc(II) Complexes.

Science.gov (United States)

De Simone, Bruna C; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia; Toscano, Marirosa

2018-03-15

How the tetraphenylporphyrin (TPP) and its zinc(II) complexes (ZnTPP) photophysical properties (absorption energies, singlet-triplet energy gap and spin-orbit coupling contributions) can change due to the presence of an increasing number of heavy atoms in their molecular structures has been investigated by means of density functional theory and its time-dependent formulation. Results show that the increase of the atomic mass of the substituted halogen strongly enhances the spin-orbit coupling values, allowing a more efficient singlet-triplet intersystem crossing. Different deactivation channels have been considered and rationalized on the basis of El-Sayed and Kasha rules. Most of the studied compounds possess the appropriate properties to generate cytotoxic singlet molecular oxygen ( 1 Δ g ) and, consequently, they can be proposed as photosensitizers in photodynamic therapy.

Adaptive Core Simulation Employing Discrete Inverse Theory - Part II: Numerical Experiments

International Nuclear Information System (INIS)

Abdel-Khalik, Hany S.; Turinsky, Paul J.

2005-01-01

Use of adaptive simulation is intended to improve the fidelity and robustness of important core attribute predictions such as core power distribution, thermal margins, and core reactivity. Adaptive simulation utilizes a selected set of past and current reactor measurements of reactor observables, i.e., in-core instrumentation readings, to adapt the simulation in a meaningful way. The companion paper, ''Adaptive Core Simulation Employing Discrete Inverse Theory - Part I: Theory,'' describes in detail the theoretical background of the proposed adaptive techniques. This paper, Part II, demonstrates several computational experiments conducted to assess the fidelity and robustness of the proposed techniques. The intent is to check the ability of the adapted core simulator model to predict future core observables that are not included in the adaption or core observables that are recorded at core conditions that differ from those at which adaption is completed. Also, this paper demonstrates successful utilization of an efficient sensitivity analysis approach to calculate the sensitivity information required to perform the adaption for millions of input core parameters. Finally, this paper illustrates a useful application for adaptive simulation - reducing the inconsistencies between two different core simulator code systems, where the multitudes of input data to one code are adjusted to enhance the agreement between both codes for important core attributes, i.e., core reactivity and power distribution. Also demonstrated is the robustness of such an application

Synthesis, spectral and theoretical studies of Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphyhaline

Science.gov (United States)

Gaber, Mohamed; El-Ghamry, Hoda; Atlam, Faten; Fathalla, Shaimaa

2015-02-01

Ni(II), Pd(II) and Pt(II) complexes of 5-mercapto-1,2,4-triazole-3-imine-2‧-hydroxynaphthaline have been isolated and characterized by elemental analysis, IR, 1H NMR, EI-mass, UV-vis, molar conductance, magnetic moment measurements and thermogravimetric analysis. The molar conductance values indicated that the complexes are non-electrolytes. The magnetic moment values of the complexes displayed diamagnetic behavior for Pd(II) and Pt(II) complexes and tetrahedral geometrical structure for Ni(II) complex. From the bioinorganic applications point of view, the interaction of the ligand and its metal complexes with CT-DNA was investigated using absorption and viscosity titration techniques. The Schiff-base ligand and its metal complexes have also been screened for their antimicrobial and antitumor activities. Also, theoretical investigation of molecular and electronic structures of the studied ligand and its metal complexes has been carried out. Molecular orbital calculations were performed using DFT (density functional theory) at B3LYP level with standard 6-31G(d,p) and LANL2DZ basis sets to access reliable results to the experimental values. The calculations were performed to obtain the optimized molecular geometry, charge density distribution, extent of distortion from regular geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), Mulliken atomic charges, reactivity index (ΔE), dipole moment (D), global hardness (η), softness (σ), electrophilicity index (ω), chemical potential and Mulliken electronegativity (χ).

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.

Investigation of eclipsing binary stars exhibiting calcium II emission

International Nuclear Information System (INIS)

Oliver, J.P.

1974-01-01

Three color photometry of some eclipsing binaries showing Calcium II emission is reported. A highly stable and accurate d.c. amplifier, and a new type digital averaging system are described. Past and current light curves of SS Boo, RS CVn, WY Cnc, WW Dra, UV Psc, Z Her, SS Cam, RW UMa, AR Lac, and RT Lac are discussed with particular emphasis on asymmetries in the heights of the maxima and variations in the depths of the minima. Both RS CVn and SS Boo show nearly sinusoidal variation outside eclipse. Spectra of SS Boo and RS CVn are discussed. The suggestion is made that many of these systems belong to a new category of variable eclipsing binary star. It is pointed out that most double line eclipsing binaries with late-type sub-giant secondary components fall into this group, and that many of the characteristics of this group are not easily explained on the basis of existing data and theory. Possible models are discussed and the need for future photometric and spectroscopic study is emphasized. (U.S.)

Macrocyclic receptor showing extremely high Sr(II)/Ca(II) and Pb(II)/Ca(II) selectivities with potential application in chelation treatment of metal intoxication.

Science.gov (United States)

Ferreirós-Martínez, Raquel; Esteban-Gómez, David; Tóth, Éva; de Blas, Andrés; Platas-Iglesias, Carlos; Rodríguez-Blas, Teresa

2011-04-18

Herein we report a detailed investigation of the complexation properties of the macrocyclic decadentate receptor N,N'-Bis[(6-carboxy-2-pyridil)methyl]-4,13-diaza-18-crown-6 (H(2)bp18c6) toward different divalent metal ions [Zn(II), Cd(II), Pb(II), Sr(II), and Ca(II)] in aqueous solution. We have found that this ligand is especially suited for the complexation of large metal ions such as Sr(II) and Pb(II), which results in very high Pb(II)/Ca(II) and Pb(II)/Zn(II) selectivities (in fact, higher than those found for ligands widely used for the treatment of lead poisoning such as ethylenediaminetetraacetic acid (edta)), as well as in the highest Sr(II)/Ca(II) selectivity reported so far. These results have been rationalized on the basis of the structure of the complexes. X-ray crystal diffraction, (1)H and (13)C NMR spectroscopy, as well as theoretical calculations at the density functional theory (B3LYP) level have been performed. Our results indicate that for large metal ions such as Pb(II) and Sr(II) the most stable conformation is Δ(δλδ)(δλδ), while for Ca(II) our calculations predict the Δ(λδλ)(λδλ) form being the most stable one. The selectivity that bp18c6(2-) shows for Sr(II) over Ca(II) can be attributed to a better fit between the large Sr(II) ions and the relatively large crown fragment of the ligand. The X-ray crystal structure of the Pb(II) complex shows that the Δ(δλδ)(δλδ) conformation observed in solution is also maintained in the solid state. The Pb(II) ion is endocyclically coordinated, being directly bound to the 10 donor atoms of the ligand. The bond distances to the donor atoms of the pendant arms (2.55-2.60 Å) are substantially shorter than those between the metal ion and the donor atoms of the crown moiety (2.92-3.04 Å). This is a typical situation observed for the so-called hemidirected compounds, in which the Pb(II) lone pair is stereochemically active. The X-ray structures of the Zn(II) and Cd(II) complexes show that

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.

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...

Introduction to string and superstring theory II

International Nuclear Information System (INIS)

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

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)

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Bowman, David N. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Asher, Jason C. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Fischer, Sean A. [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA; Cramer, Christopher J. [Department of Chemistry; Supercomputing Institute and Chemical Theory Center; University of Minnesota; Minneapolis; USA; Govind, Niranjan [William R. Wiley Environmental Molecular Sciences Laboratory; Pacific Northwest National Laboratory; P.O. Box 999; Richland; USA

2017-01-01

Threemeso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

Investigations into quantum theory and relativity theory

International Nuclear Information System (INIS)

Cox, I.D.

1982-03-01

This thesis falls into two parts. The first is concerned with damping theory as a particular approach to the description of the dynamical evolution of non-closed systems. Appealing ultimately to the Liouville/Von-Neuman equation in the weak coupling regime, the current-voltage characteristics of both the normal and Josephson tunnelling junctions, treated as open systems are obtained. It is then shown that the same results may be obtained via the combined scattering and density matrix formalism (which does not appeal to the Liouville/Von-Neuman equation), and that this method has certain advantages over the conventional formalism. In the second part an extended (non-quantum) theory of relativity in a five dimensional space is developed and a number of interesting consequences thereof obtained. In particular a generalised set of Maxwell equations for electro-dynamics is derived, and some of the implications of the new set of equations are described. Furthermore a treatment of the five-dimensional analogue of the Schwarzschild problem in general relativity is given, together with the resulting implications for planetary motion. (author)

Receiving efficiency of monostatic pulsed coherent lidars. I - Theory. II - Applications

Science.gov (United States)

Zhao, Yanzeng; Post, Madison J.; Hardesty, Michael

1990-01-01

Pulsed coherent radars' receiving efficiency, eta, is presently investigated as a function of range z on the basis of a theory which relates eta(z) to both the transmitted laser intensity and the point-source receiving efficiency; this efficiency is calculated by a backward method employing the back-propagated local oscillator (BPLO) approach. The theory is applied to the ideal case, in order to study system optimization when both the transmitted and the BPLO fields at the antenna are Gaussian. In the second part of this work, eta(z) is calculated for various conditions of the NOAA/ERL Wave Propagation Laboratory CO2 Doppler lidar; the sensitivity of eta(z) to transmitted laser beam quality, telescope focal setting, telescope power, scanner astigmatism, and system misalignment.

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.

Inorganic arsenic and iron(II) distributions in sediment porewaters investigated by a combined DGTcolourimetric DET technique

DEFF Research Database (Denmark)

Bennett, William W.; Teasdale, Peter R.; Welsh, David T.

2012-01-01

A new approach for investigating the biogeochemistry of inorganic arsenic and iron(II) in freshwater, estuarine and marine sediments is reported. The recently developed Metsorb diffusive gradients in thin films (DGT) technique for the measurement of total inorganic arsenic and the colourimetric d...... highly representative assessment of the biogeochemical status of arsenic and iron in a variety of natural sediments, including groundwater sediments where mobilised arsenic is responsible for significant human health risks.......A new approach for investigating the biogeochemistry of inorganic arsenic and iron(II) in freshwater, estuarine and marine sediments is reported. The recently developed Metsorb diffusive gradients in thin films (DGT) technique for the measurement of total inorganic arsenic and the colourimetric...... diffusive equilibration in thin films (DET) technique for the measurement of iron(II), were utilised in combination to determine co-located depth profiles of both solutes in sediment porewaters. DGT-measured porewater arsenic concentrations were typically less than 40nM, whereas iron(II) concentrations...

On the foundations of special theory of relativity - II. (The principle of covariance and a basic inertial frame)

International Nuclear Information System (INIS)

Gulati, S.P.; Gulati, S.

1979-01-01

An attempt has been made to replace the principle of relativity with the principle of covariance. This amounts to modification of the theory of relativity based on the two postulates (i) the principle of covariance and (ii) the light principle. Some of the fundamental results and the laws of relativistic mechanics, electromagnetodynamics and quantum mechanics are re-examined. The principle of invariance is questioned. (A.K.)

DFT investigation of Ni(II) adsorption onto MA-DTPA/PVDF chelating membrane in the presence of coexistent cations and organic acids.

Science.gov (United States)

Song, Laizhou; Zhao, Xiaodan; Fu, Jie; Wang, Xiuli; Sheng, Yiping; Liu, Xiaowei

2012-01-15

Melamine-diethylenetriaminepentaacetic acid/polyvinylidene fluoride (MA-DTPA/PVDF) chelating membrane bearing polyaminecarboxylate groups was used to remove Ni(II) from nickel plating effluents. Adsorption experiments were conducted to study the adsorption of the membrane towards Ni(II) in Ni(II)-Ca(II), Ni(II)-NH(4)(+), Ni(II)-Fe(III) binary systems, and Ni(II)-lactic acid, Ni(II)-succinic acid and Ni(II)-citric acid complex systems. For the ternary nickel plating processes, the effects of 3d transition metals including Fe(II), Co(II), Cu(II) and Zn(II) on Ni(II) adsorption were evaluated. The influences of the aforementioned coexistent cations and organic acids were elucidated by the continuum solvation model (COSMO)-corrected density functional theory (DFT) method. Geometries and complexation energies were analyzed for metal-MA-DTPA and Ni(II)-organic acid complexes. DFT results accord with the experimental data, indicating that DFT is helpful to evaluate the complexation between the membrane and metal cations. The coexistent Ca(II) tends to form more stable complex with MA-DTPA ligand than NH(4)(+) and Fe(III), and can interfere with the formation of Ni(II)-MA-DTPA complex. The complexing sequence of 3d metals with MA-DTPA ligand is Zn(II)). Therefore, both Fe(II) and Cu(II) have the considerable competition with Ni(II). The stabilities of Ni(II)-organic acid complexes follow the order of lactic acidII)-MA-DTPA complex. Copyright © 2011 Elsevier B.V. All rights reserved.

Investigator Bias and Theory-Ladenness in Cross-Cultural Research: Insights from Wittgenstein

Science.gov (United States)

Tan, Charlene

2016-01-01

A relatively under-explored topic in the current literature on and methods for research in the field of comparative and international education is the problem of investigator bias in cross-cultural research. This article discusses the nature of and an approach to address investigator bias in research that originates from the theory-ladenness of…

Mind-ception: Investigating the relationship between theory of mind and decision making

OpenAIRE

Ahamed, Hassan; Kurczek, Jake

2016-01-01

Ahamed, H., & Kurczek, J. (2016, April). Mind-ception: Investigating the relationship between theory of mind and decision making. Poster Presentation at the 31st Annual LVAIC Undergraduate Psychology Conference. Bethlehem, PA. •  Much of our decision making (DM) requires either direct or indirect considerations of others’ thoughts (McCubbins, et al., 2012). •  Theory of Mind (ToM – the capacity to infer the thoughts/intentions of others) is an abi...

On SYM theory and all order bulk singularity structures of BPS strings in type II theory

Science.gov (United States)

Hatefi, Ehsan

2018-06-01

The complete forms of the S-matrix elements of a transverse scalar field, two world volume gauge fields, and a Potential Cn-1 Ramond-Ramond (RR) form field are investigated. In order to find an infinite number of t , s , (t + s + u)-channel bulk singularity structures of this particular mixed open-closed amplitude, we employ all the conformal field theory techniques to , exploring all the entire correlation functions and all order α‧ contact interactions to these supersymmetric Yang-Mills (SYM) couplings. Singularity and contact term comparisons with the other symmetric analysis, and are also carried out in detail. Various couplings from pull-Back of branes, Myers terms and several generalized Bianchi identities should be taken into account to be able to reconstruct all order α‧ bulk singularities of type IIB (IIA) superstring theory. Finally, we make a comment on how to derive without any ambiguity all order α‧ contact terms of this S-matrix which carry momentum of RR in transverse directions.

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.

Adducts of nitrogenous ligands with rhodium(II) tetracarboxylates and tetraformamidinate: NMR spectroscopy and density functional theory calculations.

Science.gov (United States)

Cmoch, Piotr; Głaszczka, Rafał; Jaźwiński, Jarosław; Kamieński, Bohdan; Senkara, Elżbieta

2014-03-01

Complexation of tetrakis(μ2-N,N'-diphenylformamidinato-N,N')-di-rhodium(II) with ligands containing nitrile, isonitrile, amine, hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups has been studied in liquid and solid phases using (1)H, (13)C and (15)N NMR, (13)C and (15)N cross polarisation-magic angle spinning NMR, and absorption spectroscopy in the visible range. The complexation was monitored using various NMR physicochemical parameters, such as chemical shifts, longitudinal relaxation times T1 , and NOE enhancements. Rhodium(II) tetraformamidinate selectively bonded only unbranched amine (propan-1-amine), pentanenitrile, and (1-isocyanoethyl)benzene. No complexation occurred in the case of ligands having hydroxyl, sulfhydryl, isocyanate, and isothiocyanate functional groups, and more expanded amine molecules such as butan-2-amine and 1-azabicyclo[2.2.2]octane. Such features were opposite to those observed in rhodium(II) tetracarboxylates, forming adducts with all kind of ligands. Special attention was focused on the analysis of Δδ parameters, defined as a chemical shift difference between signal in adduct and corresponding signal in free ligand. In the case of (1)H NMR, Δδ values were either negative in adducts of rhodium(II) tetraformamidinate or positive in adducts of rhodium(II) tetracarboxylates. Experimental findings were supported by density functional theory molecular modelling and gauge independent atomic orbitals chemical shift calculations. The calculation of chemical shifts combined with scaling procedure allowed to reproduce qualitatively Δδ parameters. Copyright © 2013 John Wiley & Sons, Ltd.

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...

Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).

Science.gov (United States)

Jankowski, Wojciech; Kurek, Joanna; Barczyński, Piotr; Hoffmann, Marcin

2017-04-01

Colchicine is a tropolone alkaloid from Colchicinum autumnale. It shows antifibrotic, antimitotic, and anti-inflammatory activities, and is used to treat gout and Mediterranean fever. In this work, complexes of colchicine with zinc(II) nitrate were synthesized and investigated using DFT, 1 H and 13 C NMR, FT IR, and ESI MS. The counterpoise-corrected and uncorrected interaction energies of these complexes were calculated. We also calculated their 1 H, 13 C NMR, and IR spectra and compared them with the corresponding experimentally obtained data. According to the ESI MS mass spectra, colchicine forms stable complexes with zinc(II) nitrate that have various stoichiometries: 2:1, 1:1:1, and 2:1:1 with respect to colchichine, Zn(II), and nitrate ion. All of the complexes were investigated using the quantum theory of atoms in molecules (QTAIM). The calculated and the measured spectra showed differences before and after the complexation process. Calculated electron densities and bond critical points indicated the presence of bonds between the ligands and the central cation in the investigated complexes that satisfied the quantum theory of atoms in molecules. Graphical Abstract DFT, NMR, FT IR, ESI MS, QTAIM and puckering studies of complexes of colchicine with Zn(II).

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.

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

International Nuclear Information System (INIS)

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

2015-01-01

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.

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

Energy Technology Data Exchange (ETDEWEB)

Bee, Soo-Tueen, E-mail: direct.beest@gmail.com [Department of Chemical Engineering, Lee Kong Chian Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, Jalan Sungai Long, Bandar Sungai Long, Cheras, 43000 Kajang, Selangor (Malaysia); Sin, Lee Tin, E-mail: direct.tinsin@gmail.com [Department of Chemical Engineering, Lee Kong Chian Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, Jalan Sungai Long, Bandar Sungai Long, Cheras, 43000 Kajang, Selangor (Malaysia); Ratnam, C.T. [Radiation Processing Technology Division, Malaysian Nuclear Agency, Bangi, 43000 Kajang, Selangor (Malaysia); Haraveen, K.J.S.; Tee, Tiam-Ting [Department of Chemical Engineering, Lee Kong Chian Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, Jalan Sungai Long, Bandar Sungai Long, Cheras, 43000 Kajang, Selangor (Malaysia); Rahmat, A.R. [Department of Polymer Engineering, Faculty of Chemical Engineering, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor (Malaysia)

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.

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

Science.gov (United States)

Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong; Pan, Min

2017-09-28

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 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 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 (SO)₂CdOH - 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.

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

Science.gov (United States)

Huang, Xiaoming; Chen, Tianhu; Zou, Xuehua; Zhu, Mulan; Chen, Dong

2017-01-01

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 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 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 (SO)2CdOH− 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. PMID:28956849

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.

X-ray investigations of sulfur-containing fungicides. II. Intramolecular forces governing the conformation of four novel alpha-phenylazo- and alpha-phenylhydrazono-beta-ketosulfones.

Science.gov (United States)

Wolf , W M

2001-02-01

The crystal and molecular structures of four novel beta-ketosulfones, phenyl benzoyl(phenylhydrazono)methyl sulfone (I), phenyl benzoyl(4-nitrophenylhydrazono)methyl sulfone (II), (benzoyl)(phenyl)(phenylazo)methyl phenyl sulfone (III) and (benzoyl)(phenyl)(3-chlorophenylazo)methyl 4-tolyl sulfone (IV), have been investigated using X-ray analysis and density functional theory supplemented by ab initio Hartree-Fock calculations. The conformations of (I) and (II) are stabilized by strong intramolecular resonance-assisted hydrogen bonds formed between the sulfonyl and the alpha-hydrazono moieties. The following increase of a positive charge on the S atoms is compensated via pi-conjugation and stereoelectronic back-donation from the nearby beta-carbonyl group. Compounds (III) and (IV) adopt a strongly distorted propeller shape with pivotal tetrahedral C1 atoms. Distortion mostly follows from the approximate coplanarity of the alpha-azophenyl and alpha-phenyl moieties opposite each other. The main stereoelectronic interactions involve the donation of electron density from the alpha-azo N2 towards the sulfonyl S and the beta-carbonyl C2 atoms.

Transformation properties of the effective action for gauge theories

International Nuclear Information System (INIS)

Otten, C.M.E.

1978-01-01

The main purpose of this thesis is to investigate the gauge invariance properties of the effective action. In fact, the Slavnov-Taylor identities for the effective action are nothing but a compact formulation of the gauge symmetry properties of the theory. Chapter II of this thesis focuses on the derivation of the Slavnov-Taylor identities for a general gauge theory, especially the identities for proper vertices. An analysis of the group- and invariance structure of the effective action is given, using both diagrammatic and functional techniques. Moreover, the Slavnov-Taylor identities are written out explicitely up to the order g 4 , where g is the coupling constant of the theory. The general theory outlined in chapter II is applied to an SU(2) model containing vector bosons, scalar particles and leptons. Specifically, the interplay between finite one-loop effects and the invariance structure of the model is studied in a certain limit (the so-called large Higgs mass limit). It is shown that the results can be fully interpreted on the basis of the Slavnov-Taylor identities for proper vertices. This is done in chapter III. (Auth.)

Investigation of solution chemistry effects on sorption behavior of radionuclide 64Cu(II) on illite

International Nuclear Information System (INIS)

Shitong Yang; Guodong Sheng; Zhiqiang Guo; Yubing Sun; Donglin Zhao

2011-01-01

In this work, a series of batch experiments were carried out to investigate the effect of various environmental factors such as contact time, pH, ionic strength, coexisting electrolyte ions, humic substances and temperature on the sorption behavior of illite towards 64 Cu(II). The results indicated that 64 Cu(II) sorption on illite achieved equilibrium quickly. The pH- and ionic strength-dependent sorption suggested that 64 Cu(II) sorption on illite was dominated by ion exchange or outer-sphere surface complexation at pH 7. A positive effect of humic substances on 64 Cu(II) sorption was found at pH 6.5. The Langmuir and Freundlich models were used to simulate the sorption isotherms of 64 Cu(II) at three different temperatures of 293, 313, and 333 K. The thermodynamic parameters (ΔH 0 , ΔS 0 , and ΔG 0 ) of 64 Cu(II) sorption on illite were calculated from the temperature dependent sorption isotherms, and the results indicated that the sorption of 64 Cu(II) on illite was endothermic and spontaneous. From the experimental results, it is possible to conclude that illite has good potentialities for cost-effective treatments of 64 Cu(II)-contaminated wastewaters. (author)

Removal of Cd(II) and Pb(II) from aqueous solution using dried water hyacinth as a biosorbent

Science.gov (United States)

Ibrahim, Hanan S.; Ammar, Nabila S.; Soylak, Mustafa; Ibrahim, Medhat

2012-10-01

Possible usages of dried water hyacinth as biosorbent for metal ions were investigated. A model describing the plant is presented on density functional theory DFT and verified experimentally with FTIR. The model shows that water hyacinth is a mixture of cellulose and lignin. Dried shoot and root were found as good sorbent for Cd(II) and Pb(II) at optimum dosage of 5.0 g/l and pH 5.0; equilibrium time was attained within 30-60 min. The removal using root and shoot were nearly equal and reached more than 75% for Cd and more than 90% for Pb. Finally the second-order kinetics was the applicable model. Hydrogen bonds of reactive functional groups like COOH play the key role in the removal process.

Synthesis, investigation and spectroscopic characterization of piroxicam ternary complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with glycine and DL-phenylalanine

Science.gov (United States)

Mohamed, Gehad G.; El-Gamel, Nadia E. A.

2004-11-01

The ternary piroxicam (Pir; 4-hydroxy-2-methyl- N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide) complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with various amino acids (AA) such as glycine (Gly) or DL-phenylalanine (PhA) were prepared and characterized by elemental analyses, molar conductance, IR, UV-Vis, magnetic moment, diffuse reflectance and X-ray powder diffraction. The UV-Vis spectra of Pir and the effect of metal chelation on the different interligand transitions are discussed in detailed manner. IR and UV-Vis spectra confirm that Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine- N and carbonyl group of the amide moiety. Gly molecule acted as a uninegatively monodentate ligand and coordinate to the metal ions through its carboxylic group, in addition PhA acted as a uninegatively bidentate ligand and coordinate to the metal ions through its carboxylic and amino groups. All the chelates have octahedral geometrical structures while Cu(II)- and Zn(II)-ternary chelates with PhA have square planar geometrical structures. The molar conductance data reveal that most of these chelates are non electrolytes, while Fe(III)-Pir-Gly, Co(II)-, Ni(II)-, Cu(II)- and Zn(II)-Pir-PhA cheletes were 1:1 electrolytes. X-ray powder diffraction is used as a new tool to estimate the crystallinity of chelates as well as to elucidate their geometrical structures.

Noncommutative Geometry in M-Theory and Conformal Field Theory

International Nuclear Information System (INIS)

Morariu, Bogdan

1999-01-01

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 U q (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 Fun q (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

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 U_q(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 Fun_q (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.

Experimental investigations of the influence of material and thickness on fracture under pure mode II loading

OpenAIRE

Dong H.

2010-01-01

Experimental investigation to the effects of thickness and material on mode II fracture were performed. Tension-shear specimens made of aluminium alloy LC4CS and 7050-T7452 with thicknesses of 2, 4, 8 and 14 mm were used. All crack tip appearances and fracture profiles of the specimens were observed. Mode II fracture toughness were calculated. It is shown that material and thickness play an important role in mode II fracture. The fracture of LC4CS appears shear fracture under all kinds ...

Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II, Cd(II, and Hg(II Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

Directory of Open Access Journals (Sweden)

Morteza Montazerozohori

2013-01-01

Full Text Available Synthesis of zinc(II/cadmium(II/mercury(II thiocyanate and azide complexes of a new bidentate Schiff-base ligand (L with general formula of MLX2 (M = Zn(II, Cd(II, and Hg(II in ethanol solution at room temperature is reported. The ligand and metal complexes were characterized by using ultraviolet-visible (UV-visible, Fourier transform infrared (FT-IR, 1H- and 13C-NMR spectroscopy and physical characterization, CHN analysis, and molar conductivity. 1H- and 13C-NMR spectra have been studied in DMSO-d6. The reasonable shifts of FT-IR and NMR spectral signals of the complexes with respect to the free ligand confirm well coordination of Schiff-base ligand and anions in an inner sphere coordination space. The conductivity measurements as well as spectral data indicated that the complexes are nonelectrolyte. Theoretical optimization on the structure of ligand and its complexes was performed at the Becke’s three-parameter hybrid functional (B3 with the nonlocal correlation of Lee-Yang-Parr (LYP level of theory with double-zeta valence (LANL2DZ basis set using GAUSSIAN 03 suite of program, and then some theoretical structural parameters such as bond lengths, bond angles, and torsion angles were obtained. Finally, electrochemical behavior of ligand and its complexes was investigated. Cyclic voltammograms of metal complexes showed considerable changes with respect to free ligand.

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.

REM - the Shape of Potentials for f(R) Theories in Cosmology and Tachyons

CERN Document Server

Vulcanov, Dumitru N; Sporea, Ciprian A

2014-01-01

We investigated the reverse engineering method (REM) for constructing the potential of the scalar field in cosmological theories based on metric f(R) gravity and Friedman Robertson Walker (FRW) metric. Then transposing the new field and Friedman equations in an algebraic computing special library (in Maple + GrTennsorII platform) we graphically investigate the shape of the potentials in terms of the scalar field in at least two type of cosmology with exponential and linear scale factor expansion. Some perspectives and conclusions relating these results with tachyonic cosmology theories are noticed.

Contrast enhancement of fingerprint images using intuitionistic type II fuzzy set

Directory of Open Access Journals (Sweden)

Devarasan Ezhilmaran

2015-04-01

Full Text Available A novel contrast image enhancement of fingerprint images using intuitionistic type II fuzzy set theory is recommended in this work. The method of Hamacher T co-norm(S norm which generates a new membership function with the help of upper and lower membership function of type II fuzzy set. The finger print identification is one of the very few techniques employed in forensic science to aid criminal investigations in daily life, providing access control in financial security;-, visa related services, as well as others. Mostly fingerprint images are poorly illuminated and hardly visible, so it is necessary to enhance the input images. The enhancement is useful for authentication and matching. The fingerprint enhancement is vital for identifying and authenticating people by matching their fingerprints with the stored one in the database. The proposed enhancement of the intuitionistic type II fuzzy set theory results showed that it is more effective, especially, very useful for forensic science operations. The experimental results were compared with non-fuzzy, fuzzy, intuitionistic fuzzy and type II fuzzy methods in which the proposed method offered better results with good quality, less noise and low blur features.

Singularity Theory and its Applications

CERN Document Server

Stewart, Ian; Mond, David; Montaldi, James

1991-01-01

A workshop on Singularities, Bifuraction and Dynamics was held at Warwick in July 1989, as part of a year-long symposium on Singularity Theory and its applications. The proceedings fall into two halves: Volume I mainly on connections with algebraic geometry and volume II on connections with dynamical systems theory, bifurcation theory and applications in the sciences. The papers are original research, stimulated by the symposium and workshop: All have been refereed and none will appear elsewhere. The main topic of volume II is new methods for the study of bifurcations in nonlinear dynamical systems, and applications of these.

Kinetics, equilibrium, and thermodynamics investigation on the adsorption of lead(II) by coal-based activated carbon.

Science.gov (United States)

Yi, Zhengji; Yao, Jun; Zhu, Mijia; Chen, Huilun; Wang, Fei; Liu, Xing

2016-01-01

The goal of this research is to investigate the feasibility of using activated coal-based activated carbon (CBAC) to adsorb Pb(II) from aqueous solutions through batch tests. Effects of contact time, pH, temperature and initial Pb(II) concentration on the Pb(II) adsorption were examined. The Pb(II) adsorption is strongly dependent on pH, but insensitive to temperature. The best pH for Pb(II) removal is in the range of 5.0-5.5 with more than 90 % of Pb(II) removed. The equilibrium time was found to be 60 min and the adsorption data followed the pseudo-second-order kinetics. Isotherm data followed Langmuir isotherm model with a maximum adsorption capacity of 162.33 mg/g. The adsorption was exothermic and spontaneous in nature. The Fourier transform infrared spectroscopy and scanning electron microscopy analysis suggested that CBAC possessed a porous structure and was rich in carboxyl and hydroxyl groups on its surface, which might play a major role in Pb(II) adsorption. These findings indicated that CBAC has great potential as an alternative adsorbent for Pb(II) removal.

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…

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...

Experimental and density functional theory (DFT) studies on the interactions of Ru(II) polypyridyl complexes with the RAN triplex poly(U)˙poly(A)*poly(U).

Science.gov (United States)

Zhang, Hong; Liu, Xuewen; He, Xiaojun; Liu, Ying; Tan, Lifeng

2014-11-01

There is renewed interest in investigating triple helices because these novel structures have been implicated as a possible means of controlling cellular processes by endogenous or exogenous mechanisms. Due to the Hoogsteen base pairing, triple helices are, however, thermodynamically less stable than the corresponding duplexes. The poor stability of triple helices limits their practical applications under physiological conditions. In contrast to DNA triple helices, small molecules stabilizing RNA triple helices at present are less well established. Furthermore, most of these studies are limited to organic compounds and, to a far lesser extent, to metal complexes. In this work, two Ru(II) complexes, [Ru(bpy)2(btip)](2+) (Ru1) and [Ru(phen)2(btip)](2+) (Ru2), have been synthesized and characterized. The binding properties of the two metal complexes with the triple RNA poly(U)˙poly(A)*poly(U) were studied by various biophysical and density functional theory methods. The main results obtained here suggest that the slight binding difference in Ru1 and Ru2 may be attributed to the planarity of the intercalative ligand and the LUMO level of Ru(II) complexes. This study further advances our knowledge on the triplex RNA-binding by metal complexes, particularly Ru(II) complexes.

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.…

Syntheses, X-ray structures, solid state high-field electron paramagnetic resonance, and density-functional theory investigations on chloro and aqua Mn(II) mononuclear complexes with amino-pyridine pentadentate ligands.

Science.gov (United States)

Hureau, Christelle; Groni, Sihem; Guillot, Régis; Blondin, Geneviève; Duboc, Carole; Anxolabéhère-Mallart, Elodie

2008-10-20

The two pentadentate amino-pyridine ligands L5(2) and L5(3) (L5(2) and L5(3) stand for the N-methyl-N,N',N'-tris(2-pyridylmethyl)ethane-1,2-diamine and the N-methyl-N,N',N'-tris(2-pyridylmethyl)propane-1,3-diamine, respectively) were used to synthesize four mononuclear Mn(II) complexes, namely [(L5(2))MnCl](PF6) (1(PF6)), [(L5(3))MnCl](PF6) (2(PF6)), [(L5(2))Mn(OH2)](BPh4)2 (3(BPh4)2), and [(L5(3))Mn(OH2)](BPh4)2 (4(BPh4)2). The X-ray diffraction studies revealed different configurations for the ligand L5(n) (n = 2, 3) depending on the sixth exogenous ligand and/or the counterion. Solid state high-field electron paramagnetic resonance spectra were recorded on complexes 1-4 as on previously described mononuclear Mn(II) systems with tetra- or hexadentate amino-pyridine ligands. Positive and negative axial zero-field splitting (ZFS) parameters D were determined whose absolute values ranged from 0.090 to 0.180 cm(-1). Density-functional theory calculations were performed unraveling that, in contrast with chloro systems, the spin-spin and spin-orbit coupling contributions to the D-parameter are comparable for mixed N,O-coordination sphere complexes.

Investigation of resonant Raman scattering in type II GaAs/AlAs superlattices

International Nuclear Information System (INIS)

Choi, H.

2001-01-01

As a consequence of the band alignment in GaAs/AIAs superlattices (SLs) and the indirect nature of bulk AIAs, quantum confinement can be used to engineer a Type II system. This produces an electron population in the AIAs longitudinal (X z ) or transverse (X xy ) zone-edge states, which is separated in both direct and reciprocal space from the hole population in the GaAs zone-centre (Γ) states. This thesis is an investigation of the electronic and vibrational structure of Type II GaAs/AIAs SLs using theoretical models and spectroscopic techniques, with special emphasis on Type II resonant Raman (RR) scattering. The majority of this thesis concerns short-period GaAs/AIAs SLs with X z as the lowest conduction band state. A model of the SL electronic band structure is presented, including the effects of interband Γ-X z mixing and the X-point camel's back structure. Interband mixing makes Γ-X z radiative transitions observable in photoluminescence (PL) and RR experiments. Phonon-assisted transitions from the X z state are also observed in PL experiments. Several of the participating phonon modes are unambiguously identified, in good agreement with recent reports. This thesis presents the first detailed experimental and theoretical study of Type II RR scattering from the incoming channel of the X z -related Type II bandgap. The X z - related Type II incoming RR spectra in the GaAs optic phonon region are compared with the Γ-related Type I outgoing RR spectra within several theoretical models. Thereby, the mechanisms of the Type II RR scattering, the origins of the RR lineshape and the polarisation dependence, are fully explained, clarifying the spectral features observed in the GaAs zone-centre optic phonon region. The Type II resonance also allows the observation of zone boundary (X-point) phonons from intervalley (IV) scattering. A model of the IV electron-phonon interaction involving X conduction band electrons and zone boundary phonons in Type II SLs is presented

Recovery of Cd(II), Co(II) and Ni(II) from Chloride Medium by Solvent Extraction Using CYANEX 923 and CYANEX 272 I

International Nuclear Information System (INIS)

Ahmed, M.; El Dessouky, S.I.; El-Nadi, Y.A.; Daoud, J.A.; Saad, E.A.

2008-01-01

The paper aims to study the extraction and separation of Cd(II), Co(II) and Ni(II) from their mixtures in hydrochloric acid medium with CYANEX 923 in kerosene. Preliminary investigations showed that only Cd(II) is extracted with CYANEX 923 while Co(II) and Ni(II) are not extracted. Different parameters affecting the extraction of Cd(II) with CYANEX 923 such as hydrochloric acid, hydrogen ion, extractant and metal concentrations, temperature investigations were also investigated. The stoichiometry of the extracted metal species investigated was found to be HCdCl 3 . 2 CYANEX 923. The stripping of the extracted Cd(II) species is obtained with 0.1 M HCl solution. Co(II) was found to be extracted with CYANEX 272 at ph 5.8 leaving Ni(II) in the solution. A developed process for the sequential of Cd(II), Co(II) and Ni(II) from their mixture in hydrochloric acid medium is proposed

Quantal density functional theory II. Approximation methods and applications

International Nuclear Information System (INIS)

Sahni, Viraht

2010-01-01

This book is on approximation methods and applications of Quantal Density Functional Theory (QDFT), a new local effective-potential-energy theory of electronic structure. What distinguishes the theory from traditional density functional theory is that the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and the correlation contribution to the kinetic energy -- the Correlation-Kinetic effects -- are separately and explicitly defined. As such it is possible to study each property of interest as a function of the different electron correlations. Approximations methods based on the incorporation of different electron correlations, as well as a many-body perturbation theory within the context of QDFT, are developed. The applications are to the few-electron inhomogeneous electron gas systems in atoms and molecules, as well as to the many-electron inhomogeneity at metallic surfaces. (orig.)

Quantum field theory of point particles and strings

CERN Document Server

Hatfield, Brian

1992-01-01

The purpose of this book is to introduce string theory without assuming any background in quantum field theory. Part I of this book follows the development of quantum field theory for point particles, while Part II introduces strings. All of the tools and concepts that are needed to quantize strings are developed first for point particles. Thus, Part I presents the main framework of quantum field theory and provides for a coherent development of the generalization and application of quantum field theory for point particles to strings.Part II emphasizes the quantization of the bosonic string.

Psychosomatic symptoms in medical outpatients: an investigation of self-handicapping theory.

Science.gov (United States)

Organista, P B; Miranda, J

1991-01-01

Investigated self-handicapping theory as it relates to somatization in medical patients. We predicted that medical outpatients (N = 113) would report psychosomatic symptoms in response to events that threaten their self-esteem. As predicted, results of hierarchical multiple regression indicated that high-perfectionism patients reported somatic symptoms positively related to the number of events that jeopardize their sense of accomplishment, whereas low-perfectionism patients' somatic symptoms were not related to these events (p = .005). Contrary to prediction, high-dependency patients did not differ significantly from low-dependency patients in the relationship of somatic symptoms and events that threatened their interpersonal relationships (p = .115). Implications of these findings and the utility of self-handicapping theory for predicting somatization in medical patients are discussed.

Quantum field theory on discrete space-time. II

International Nuclear Information System (INIS)

Yamamoto, H.

1985-01-01

A quantum field theory of bosons and fermions is formulated on discrete Lorentz space-time of four dimensions. The minimum intervals of space and time are assumed to have different values in this paper. As a result the difficulties encountered in the previous paper (complex energy, incompleteness of solutions, and inequivalence between phase representation and momentum representation) are removed. The problem in formulating a field theory of fermions is solved by introducing a new operator and considering a theorem of translation invariance. Any matrix element given by a Feynman diagram is calculated in this theory to give a finite value regardless of the kinds of particles concerned (massive and/or massless bosons and/or fermions)

Two-dimensional numerical modeling and solution of convection heat transfer in turbulent He II

Science.gov (United States)

Zhang, Burt X.; Karr, Gerald R.

1991-01-01

Numerical schemes are employed to investigate heat transfer in the turbulent flow of He II. FEM is used to solve a set of equations governing the heat transfer and hydrodynamics of He II in the turbulent regime. Numerical results are compared with available experimental data and interpreted in terms of conventional heat transfer parameters such as the Prandtl number, the Peclet number, and the Nusselt number. Within the prescribed Reynolds number domain, the Gorter-Mellink thermal counterflow mechanism becomes less significant, and He II acts like an ordinary fluid. The convection heat transfer characteristics of He II in the highly turbulent regime can be successfully described by using the conventional turbulence and heat transfer theories.

Environmental compatibility investigation of the Garzweiler II open cast mine project

International Nuclear Information System (INIS)

Oster, A.; Gaertner, D.

1994-01-01

Based on an EEC directive, the law on the investigation of ecological compatibility came into force in 1990. With the application of these European directives in national law, investigations to determine the ecological compatibility must now be carried out for projects to exploit brown coal. In this connection and in conjunction with the licensing procedure for Garzweiler II, Rheinbraun in 1992 for the first time compiled data on the investigations carried out to determine the ecological compatibility of an open cast mine. The data on these investigations include information on the necessity of the open cast mine and on alternative projects that have been examined, as well as a description of the project in question as regards its nature and extent. As far as the legally specified protected objects are concerned, i.e. people, water, air, nature (animals and plants, soil, climate and landscape) as well as cultural and other material objects, itemized data are furnished on the development and effects of the project and on countermeasures and the planned traffic and transport concept. (orig.) [de

Scalable high-performance algorithm for the simulation of exciton-dynamics. Application to the light harvesting complex II in the presence of resonant vibrational modes

DEFF Research Database (Denmark)

Kreisbeck, Christoph; Kramer, Tobias; Aspuru-Guzik, Alán

2014-01-01

high-performance many-core platforms using the Open Compute Language (OpenCL). For the light-harvesting complex II (LHC II) found in spinach, the HEOM results deviate from predictions of approximate theories and clarify the time-scale of the transfer-process. We investigate the impact of resonantly...

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.

Instability in the magnetic field penetration in type II superconductors

International Nuclear Information System (INIS)

Oliveira, Isaías G. de

2015-01-01

Under the view of the time-dependent Ginzburg–Landau theory we have investigated the penetration of the magnetic field in the type II superconductors. We show that the single vortices, situated along the borderline, between the normal region channel and the superconducting region, can escape to regions still empty of vortices. We show that the origin of this process is the repulsive nature of vortex–vortex interaction, in addition to the non-homogeneous distribution of the vortices along the normal region channel. Using London theory we explain the extra gain of kinetic energy by the vortices situated along this borderline. - Highlights: • TDGL is used to study the magnetic field penetration in type II superconductors. • Instability process is found during the magnetic field penetration. • Vortices along the front of the normal region escape to superconducting region. • We explain the extra-gain of kinetic energy by vortices along the borderline

Characterization of Cu(II)-reconstituted ACC Oxidase using experimental and theoretical approaches.

Science.gov (United States)

El Bakkali-Tahéri, Nadia; Tachon, Sybille; Orio, Maylis; Bertaina, Sylvain; Martinho, Marlène; Robert, Viviane; Réglier, Marius; Tron, Thierry; Dorlet, Pierre; Simaan, A Jalila

2017-06-01

1-Aminocyclopropane-1-carboxylic acid oxidase (ACCO) is a non heme iron(II) containing enzyme that catalyzes the final step of the ethylene biosynthesis in plants. The iron(II) ion is bound in a facial triad composed of two histidines and one aspartate (H177, D179 and H234). Several active site variants were generated to provide alternate binding motifs and the enzymes were reconstituted with copper(II). Continuous wave (cw) and pulsed Electron Paramagnetic Resonance (EPR) spectroscopies as well as Density Functional Theory (DFT) calculations were performed and models for the copper(II) binding sites were deduced. In all investigated enzymes, the copper ion is equatorially coordinated by the two histidine residues (H177 and H234) and probably two water molecules. The copper-containing enzymes are inactive, even when hydrogen peroxide is used in peroxide shunt approach. EPR experiments and DFT calculations were undertaken to investigate substrate's (ACC) binding on the copper ion and the results were used to rationalize the lack of copper-mediated activity. Copyright © 2017 Elsevier Inc. All rights reserved.

Adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II), and As(V) on bacterially produced metal sulfides.

Science.gov (United States)

Jong, Tony; Parry, David L

2004-07-01

The adsorption of Pb(II), Cu(II), Cd(II), Zn(II), Ni(II), Fe(II) and As(V) onto bacterially produced metal sulfide (BPMS) material was investigated using a batch equilibrium method. It was found that the sulfide material had adsorptive properties comparable with those of other adsorbents with respect to the specific uptake of a range of metals and, the levels to which dissolved metal concentrations in solution can be reduced. The percentage of adsorption increased with increasing pH and adsorbent dose, but decreased with increasing initial dissolved metal concentration. The pH of the solution was the most important parameter controlling adsorption of Cd(II), Cu(II), Fe(II), Ni(II), Pb(II), Zn(II), and As(V) by BPMS. The adsorption data were successfully modeled using the Langmuir adsorption isotherm. Desorption experiments showed that the reversibility of adsorption was low, suggesting high-affinity adsorption governed by chemisorption. The mechanism of adsorption for the divalent metals was thought to be the formation of strong, inner-sphere complexes involving surface hydroxyl groups. However, the mechanism for the adsorption of As(V) by BPMS appears to be distinct from that of surface hydroxyl exchange. These results have important implications to the management of metal sulfide sludge produced by bacterial sulfate reduction.

Physico - chemical investigation on Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO2+2 and VO+2 ions-O-(-N-3,5-dichloro-α-pyridone imino)

International Nuclear Information System (INIS)

Mathur, Praveen; Trivedi, Pradeep; Mehta, R.K.

1983-01-01

Studies on the interaction of newly synthesised ligand, O-(N-3, 5-dichloro-α-pyridone imino) benzene sulphonic acid (H 2 PB) with Co(II), Ni(II), Cu(II), Zn(II), Cd(II), UO 2 +2 and VO +2 have been carried out potentiometrically. Many physico-chemical studies on thermodynamics, elemental analysis, molecular weight, magnetic moment, conductance, electronic and IR spectra have also been made on the solid chelates and their adducts. The dissociation constants of H 2 PB and stabilities of its bivalent chelates have been evaluated potentiometrically at 25deg, 35deg and 45degC in aqueous medium (0.01M, 0.05M and 0.1M NaClO 4 ) by Bjerrum's method. The stability sequence is in agreement with the Irving-William's rule. (author)

The theory of quantum liquids

CERN Document Server

Nozières, Philippe

1999-01-01

Originally published as two separate volumes, The Theory of Quantum Liquids is a classic text that attempts to describe the qualitative and unifying aspects of an extremely broad and diversified field. Volume I deals with 'normal' Fremi liquids, such as 3He and electrons in metals. Volume II consists of a detailed treatment of Bose condensation and liquid 4He, including the development of a Bose liquid theory and a microscopic basis for the two-fluid model, and the description of the elementary excitations of liquid HeII.

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.

Plasma theory and simulation. Quarterly progress report I, II, January 1-June 30, 1984

International Nuclear Information System (INIS)

Birdsall, C.K.

1984-01-01

Our group uses theory and simulation as tools in order to increase the understanding of instabilities, heating, transport, and other phenomena in plasmas. We also work on the improvement of simulation both theoretically and practically. Research in plasma theory and simulation has centered on the following: (1) electron Bernstein wave investigations; (2) simulation of plasma-sheath region, including ion reflection; (3) single ended plasma device, general behavior dc or ac; (4) single ended plasma device, unstable states; (5) corrections to time-independent Q-machine equilibria; (6) multifluid derivation of the Alfven ion-cyclotron linear dispersion relation; and (7) potential barrier between hot and cool plasmas

Investigation on a TEA-CO II laser with surface corona pre-ionization

Science.gov (United States)

Behjat, A.; Aram, M.; Soltanmoradi, F.; Shabanzadeh, M.

2006-05-01

The construction of a surface corona UV pre-ionized TEA CO II laser is described and dependence of its average output energy of the laser to gas mixture, discharge voltage and repetition rate is investigated. The electric circuit diagram and geometry of the pre-ionization system are presented. Configuration of circuit has been designed to produce only impulsive voltage difference between the laser electrodes. Also, the triggering configuration of trigatron is prepared for fast operation to minimize the arc occurrence as much as possible. Some data of current, voltage, laser pulses and average output energy versus gas mixture and applied voltages are given. IR spectrometer is used for measurements of central output wavelength of the laser. Operation of the laser on two adjacent vibrational-rotational transitions of CO II molecule has been observed that shows the ability of this laser for working on multi-line in a same time for special applications.

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

International Nuclear Information System (INIS)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A.

2004-01-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Energy Technology Data Exchange (ETDEWEB)

Vindigni, A. E-mail: alessandro.vindigni@unifi.it; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M.A

2004-05-01

We investigate the relaxation time, {tau}, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of {tau}, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigated temperature range the correlation length exceeds the finite length also in the pure sample.

Ni (II) and Cu(II) complexes of

African Journals Online (AJOL)

ADOWIE PERE

ABSTRACT: The objective of this study is to investigate the antimicrobial activity of novel. Schiff base metal complexes. The resistance of micro-organisms to classical antimicrobial compounds poses a challenge to effective management and treatment of some diseases. In line with this, copper (II), nickel (II) and cobalt (II) ...

Impaired Theory of Mind and psychosocial functioning among pediatric patients with Type I versus Type II bipolar disorder.

Science.gov (United States)

Schenkel, Lindsay S; Chamberlain, Todd F; Towne, Terra L

2014-03-30

Deficits in Theory of Mind (ToM) have been documented among pediatric patients with Bipolar Disorder (BD). However, fewer studies have directly examined differences between type I and type II patients and whether or not ToM deficits are related to psychosocial difficulties. Therefore, the aim of this study was to compare type I versus type II pediatric bipolar patients and matched Healthy Controls (HC) on ToM and interpersonal functioning tasks. All participants completed the Revised Mind in the Eyes Task (MET), the Cognitive and Emotional Perspective Taking Task (CEPTT), and the Index of Peer Relations (IPR). Type I BD patients reported greater peer difficulties on the IPR compared to HC, and also performed more poorly on the MET and the cognitive condition of the CEPTT, but did not differ significantly on the emotional condition. There were no significant group differences between type II BD patients and HC. More impaired ToM performance was associated with poorer interpersonal functioning. Type I BD patients show deficits in the ability to understand another's mental state, irrespective of emotional valence. Deficits in understanding others' mental states could be an important treatment target for type I pediatric patients with BD. © 2013 Elsevier Ireland Ltd. All rights reserved.

Experimental investigation on transcritical heat transfer in He II

International Nuclear Information System (INIS)

Schwerdtner, M. v.

1988-01-01

The propagation of plane second-sound waves has been investigated in a quadratic channel of 2.6x2.6 cm 2 cross section and 8 cm length. The evolution of temperature, counterflow velocity, and superfluid vortex-line density has been measured. In agreement with current theories, the initial value of the vortex-line density remaining from the previous heat pulse increases induced by the counterflow velocity. If during the passage of the pulse enough vortex lines have been produced, the mutual friction force leads to a decrease of the counterflow velocity and hence of the heat flux. Then near the heater the energy is stored leading to a large rise in temperature instead of being transported by the second-sound wave. Further downstream, the mutual friction force is less significant, due to the decrease in counterflow velocity, resulting in the production of fewer superfluid vortex lines. Thus a (strongly damped) second-sound propagation takes place, superimposed by a diffusion process that causes the pulse to diverge during propagation. From a large number of temperature measurements, a criterion for the occurence of supercritical heat transport has been derived, taking into account bath temperature, pulse duration, heat flux and, in addition, the repetition rate, thus leading to a better approach to the measured values than current theories. (orig.)

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.

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.

Chemical potentials in gauge theories

International Nuclear Information System (INIS)

Actor, A.; Pennsylvania State Univ., Fogelsville

1985-01-01

One-loop calculations of the thermodynamic potential Ω are presented for temperature gauge and non-gauge theories. Prototypical formulae are derived which give Ω as a function of both (i) boson and/or fermion chemical potential, and in the case of gauge theories (ii) the thermal vacuum parameter Asub(O)=const (Asub(μ) is the euclidean gauge potential). From these basic abelian gauge theory formulae, the one-loop contribution to Ω can readily be constructed for Yang-Mills theories, and also for non-gauge theories. (orig.)

Risk theory

CERN Document Server

Schmidli, Hanspeter

2017-01-01

This book provides an overview of classical actuarial techniques, including material that is not readily accessible elsewhere such as the Ammeter risk model and the Markov-modulated risk model. Other topics covered include utility theory, credibility theory, claims reserving and ruin theory. The author treats both theoretical and practical aspects and also discusses links to Solvency II. Written by one of the leading experts in the field, these lecture notes serve as a valuable introduction to some of the most frequently used methods in non-life insurance. They will be of particular interest to graduate students, researchers and practitioners in insurance, finance and risk management.

Clinical and genetic investigation of families with type II Waardenburg syndrome.

Science.gov (United States)

Chen, Yong; Yang, Fuwei; Zheng, Hexin; Zhou, Jianda; Zhu, Ganghua; Hu, Peng; Wu, Weijing

2016-03-01

The present study aimed to investigate the molecular pathology of Waardenburg syndrome type II in three families, in order to provide genetic diagnosis and hereditary counseling for family members. Relevant clinical examinations were conducted on the probands of the three pedigrees. Peripheral blood samples of the probands and related family members were collected and genomic DNA was extracted. The coding sequences of paired box 3 (PAX3), microphthalmia‑associated transcription factor (MITF), sex‑determining region Y‑box 10 (SOX10) and snail family zinc finger 2 (SNAI2) were analyzed by polymerase chain reaction and DNA sequencing. The heterozygous mutation, c.649_651delAGA in exon 7 of the MITF gene was detected in the proband and all patients of pedigree 1; however, no pathological mutation of the relevant genes (MITF, SNAI2, SOX10 or PAX3) was detected in pedigrees 2 and 3. The heterozygous mutation c.649_651delAGA in exon 7 of the MITF gene is therefore considered the disease‑causing mutation in pedigree 1. However, there are novel disease‑causing genes in Waardenburg syndrome type II, which require further research.

Phase II drugs currently being investigated for the treatment of hypogonadism.

Science.gov (United States)

Udedibia, Emeka; Kaminetsky, Jed

2014-12-01

Hypogonadism is the most common endocrine disorder, which affects men of all age groups. Recent shifts in public awareness, increased screening and recognition of symptoms and updated diagnostic criteria have led to an increase in men diagnosed as hypogonadal, including middle-aged and older men who previously would have been considered eugonadal. The increase in testosterone replacement therapy (TRT) has paralleled an increase in advancements of treatment options. Although current therapies are highly efficacious for many men, there remains a need for newer therapies that are more cost-effective, preserve ease of use and administration, mitigate undesirable effects and closely mimic physiological levels of testosterone. In this review, the authors discuss current TRTs and therapies in development for the treatment of hypogonadism. The focus is on therapies under Phase II investigation or those who have recently completed Phase II study. With several new therapies in development, the authors expect advancements in achieving treatment benchmarks that meet the needs of the individual symptomatic hypogonadal male. Increased public awareness of hypogonadism and TRT has led to a welcomed expansion in the choice of TRT options. These include new delivery systems, formulations, routes of administration and non-testosterone modalities.

Methods and applications of analytical perturbation theory

International Nuclear Information System (INIS)

Kirchgraber, U.; Stiefel, E.

1978-01-01

This monograph on perturbation theory is based on various courses and lectures held by the authors at the ETH, Zurich and at the University of Texas, Austin. Its principal intention is to inform application-minded mathematicians, physicists and engineers about recent developments in this field. The reader is not assumed to have mathematical knowledge beyond what is presented in standard courses on analysis and linear algebra. Chapter I treats the transformations of systems of differential equations and the integration of perturbed systems in a formal way. These tools are applied in Chapter II to celestial mechanics and to the theory of tops and gyroscopic motion. Chapter III is devoted to the discussion of Hamiltonian systems of differential equations and exposes the algebraic aspects of perturbation theory showing also the necessary modifications of the theory in case of singularities. The last chapter gives the mathematical justification for the methods developed in the previous chapters and investigates important questions such as error estimations for the solutions and asymptotic stability. Each chapter ends with useful comments and an extensive reference to the original literature. (HJ) [de

The evacuation of British children during World War II: a preliminary investigation into the long-term psychological effects.

Science.gov (United States)

Foster, D; Davies, S; Steele, H

2003-09-01

The authors used attachment theory to hypothesize about the possible long-term psychological effects of evacuation during World War II, focusing on children who were evacuated unaccompanied by their parents. The study aimed to establish whether this experience had long-term effects on psychological well-being, and to investigate mediating and moderating factors. The study utilized a retrospective non-randomized design, comparing 169 former evacuees with 43 people who were children during the war but not evacuated. No differences between the groups were found in terms of demographic variables or exposure to war-related events. All participants completed a range of standardized self-report questionnaires. Findings indicated that former evacuees were more likely to have insecure attachment styles and lower levels of present psychological well-being. Satisfaction with, but not quantity of, current social support was found to mediate the relationship between attachment style and present psychological well-being. Conclusions are limited due to the method of measurement of attachment style, non-randomized design and method of recruitment. Nevertheless, findings offer an indication that the experience of evacuation is associated with long-term psychological vulnerability through its relationship with insecure attachment.

Duality symmetries and the Type II string effective action

International Nuclear Information System (INIS)

Bergshoeff, E.

1996-01-01

We discuss the duality symmetries of Type II string effective actions in nine, ten and eleven dimensions. As a by-product we give a covariant action underlying the ten-dimensional Type IIB supergravity theory. We apply duality symmetries to construct dyonic Type II string solutions in six dimensions and their reformulation as solutions of the ten-dimensional Type IIB theory in ten dimensions. (orig.)

A survey of hidden-variables theories

CERN Document Server

Belinfante, F J

1973-01-01

A Survey of Hidden-Variables Theories is a three-part book on the hidden-variable theories, referred in this book as """"theories of the first kind"""". Part I reviews the motives in developing different types of hidden-variables theories. The quest for determinism led to theories of the first kind; the quest for theories that look like causal theories when applied to spatially separated systems that interacted in the past led to theories of the second kind. Parts II and III further describe the theories of the first kind and second kind, respectively. This book is written to make the literat

Gravitational Field Shielding by Scalar Field and Type II Superconductors

Directory of Open Access Journals (Sweden)

Zhang B. J.

2013-01-01

Full Text Available The gravitational field shielding by scalar field and type II superconductors are theoret- ically investigated. In accord with the well-developed five-dimensional fully covariant Kaluza-Klein theory with a scalar field, which unifies the Einsteinian general relativity and Maxwellian electromagnetic theory, the scalar field cannot only polarize the space as shown previously, but also flatten the space as indicated recently. The polariza- tion of space decreases the electromagnetic field by increasing the equivalent vacuum permittivity constant, while the flattening of space decreases the gravitational field by decreasing the equivalent gravitational constant. In other words, the scalar field can be also employed to shield the gravitational field. A strong scalar field significantly shield the gravitational field by largely decreasing the equivalent gravitational constant. According to the theory of gravitational field shielding by scalar field, the weight loss experimentally detected for a sample near a rotating ceramic disk at very low tempera- ture can be explained as the shielding of the Earth gravitational field by the Ginzburg- Landau scalar field, which is produced by the type II superconductors. The significant shielding of gravitational field by scalar field produced by superconductors may lead to a new spaceflight technology in future.

An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions.

Science.gov (United States)

Greene, Samuel M; Shan, Xiao; Clary, David C

2016-02-28

We investigate which terms in Reduced-Dimensionality Semiclassical Transition State Theory (RD SCTST) contribute most significantly in rate constant calculations of hydrogen extraction and exchange reactions of hydrocarbons. We also investigate the importance of deep tunneling corrections to the theory. In addition, we introduce a novel formulation of the theory in Jacobi coordinates. For the reactions of H atoms with methane, ethane, and cyclopropane, we find that a one-dimensional (1-D) version of the theory without deep tunneling corrections compares well with 2-D SCTST results and accurate quantum scattering results. For the "heavy-light-heavy" H atom exchange reaction between CH3 and CH4, deep tunneling corrections are needed to yield 1-D results that compare well with 2-D results. The finding that accurate rate constants can be obtained from derivatives of the potential along only one dimension further validates RD SCTST as a computationally efficient yet accurate rate constant theory.

Spin–Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes

Czech Academy of Sciences Publication Activity Database

Záliš, Stanislav; Lam, Y.; Ch.; Gray, H. B.; Vlček, Antonín

2015-01-01

Roč. 54, č. 7 (2015), s. 3491-3500 ISSN 0020-1669 R&D Projects: GA MŠk LH13015 Institutional support: RVO:61388955 Keywords : BINUCLEAR PLATINUM(II) PHOTOCHEMISTRY * DENSITY-FUNCTIONAL THEORY * SPECTROSCOPIC PROPERTIES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.820, year: 2015

Investigation of Pb(II Removal from Aqueous Solutions Using Modified Nano Zero-Valent Iron Particles

Directory of Open Access Journals (Sweden)

Amirhossein Ramezanpoor

2014-05-01

Full Text Available This research was conducted in experimental scale with the aim of investigation effect of polyacrylic acid-stabilized zero-valent iron nanoparticles (PAA-nZVI on lead removal from aqueous solution. In this regards, NZVI was synthesized with polyacrylic acid and their size and morphological characteristics were examined via X-ray diffraction (XRD, Scanning Electron Microscopy (SEM and Fourier Transmission Infrared Spectroscopy (FTIR. To study the effect of PAA-nZVI on lead removal, pH of aqueous solution, contact time, PAA-NZVI concentration  and initial Pb(II concentration were considered as variables. Furthermore, the experimental data of Pb(II  removal were fitted using three kinetic models, namely Zero-order, First-order and Second-order.The results of experiments showed that maximum Pb(II removal efficiency was observed at pH=5, 15 min contact time and 5 g/L PAA-nZVI concentration. Moreover, the results of kinetic studies indicated that among all applied kinetic models, First-order kinetic model had more better prediction than other kinetic models ofPb(II removal. Based on the results of present research, PAA-NZVI is an efficient agent to remove Pb(II from aqueous solutions.

Symmetries of string, M- and F-theories

NARCIS (Netherlands)

Bergshoeff, Eric; Proeyen, Antoine Van

2001-01-01

The d = 10 type II string theories, d = 11 M-theory and d = 12 F-theory have the same symmetry group. It can be viewed either as a subgroup of a conformal group OSp(1|64) or as a contraction of OSp(1|32). The theories are related by different identifications of their symmetry operators as generators

Continuities and ruptures in the history of eugenics: an analysis from Renato Kehl publications in the Post-World War II

Directory of Open Access Journals (Sweden)

Leonardo Dallacqua de Carvalho

2017-12-01

Full Text Available Overall, the period after World War II is characterized as a turning point or discontinuance of racial theories and debate about racial identity, especially when referring to the history of eugenics. From the analysis of medical work of eugenicist Renato Kehl, the aim of this study is to investigate the continuities and discontinuities of eugenic through this author, trying to understand the way that eugenic ideas gained in the post-World War II. The continuity of Kehl publications on eugenics in the 1940s to 1960s allows us to observe the development of this debate in a context of contestation to the Eugenics theories.

Effect of Cu(II), Cd(II) and Zn(II) on Pb(II) biosorption by algae Gelidium-derived materials.

Science.gov (United States)

Vilar, Vítor J P; Botelho, Cidália M S; Boaventura, Rui A R

2008-06-15

Biosorption of Pb(II), Cu(II), Cd(II) and Zn(II) from binary metal solutions onto the algae Gelidium sesquipedale, an algal industrial waste and a waste-based composite material was investigated at pH 5.3, in a batch system. Binary Pb(II)/Cu(II), Pb(II)/Cd(II) and Pb(II)/Zn(II) solutions have been tested. For the same equilibrium concentrations of both metal ions (1 mmol l(-1)), approximately 66, 85 and 86% of the total uptake capacity of the biosorbents is taken by lead ions in the systems Pb(II)/Cu(II), Pb(II)/Cd(II) and Pb(II)/Zn(II), respectively. Two-metal results were fitted to a discrete and a continuous model, showing the inhibition of the primary metal biosorption by the co-cation. The model parameters suggest that Cd(II) and Zn(II) have the same decreasing effect on the Pb(II) uptake capacity. The uptake of Pb(II) was highly sensitive to the presence of Cu(II). From the discrete model it was possible to obtain the Langmuir affinity constant for Pb(II) biosorption. The presence of the co-cations decreases the apparent affinity of Pb(II). The experimental results were successfully fitted by the continuous model, at different pH values, for each biosorbent. The following sequence for the equilibrium affinity constants was found: Pb>Cu>Cd approximately Zn.

Unification of type-II strings and T duality.

Science.gov (United States)

Hohm, Olaf; Kwak, Seung Ki; Zwiebach, Barton

2011-10-21

We present a unified description of the low-energy limits of type-II string theories. This is achieved by a formulation that doubles the space-time coordinates in order to realize the T-duality group O(10,10) geometrically. The Ramond-Ramond fields are described by a spinor of O(10,10), which couples to the gravitational fields via the Spin(10,10) representative of the so-called generalized metric. This theory, which is supplemented by a T-duality covariant self-duality constraint, unifies the type-II theories in that each of them is obtained for a particular subspace of the doubled space. © 2011 American Physical Society

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.

Investigation of Size-Dependency in Free-Vibration of Micro-Resonators Based on the Strain Gradient Theory

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R. Vatankhah

Full Text Available Abstract This paper investigates the vibration behavior of micro-resonators based on the strain gradient theory, a non-classical continuum theory capable of capturing the size effect appearing in micro-scale structures. The micro-resonator is modeled as a clamped-clamped micro-beam with an attached mass subjected to an axial force. The governing equations of motion and both classical and non-classical sets of boundary conditions are developed based on the strain gradient theory. The normalized natural frequency of the micro-resonator is evaluated and the influences of various parameters are assessed. In addition, the current results are compared to those of the classical and modified couple stress continuum theories.

Extension of Applicability of integral neutron transport theory in reactor cell and core investigation

International Nuclear Information System (INIS)

Pop-Jordanov, J.; Bosevski, T.; Kocic, A.; Altiparmakov, D.

1980-01-01

A Space-Point Energy-Group integral transport theory method (SPEG) is developed and applied to the local and global calculations of the Yugoslav RA reactor. Compared to other integral transport theory methods, the SPEG distinguishes by (1) the arbitrary order of the polynomial, (2) the effective determination of integral parameters through point flux values, (3) the use of neutron balance condition. as a posterior measure of the accuracy of the calculation and (4) the elimination of the subdivisions- into zones, in realistic cases. In addition, different direct (collision probability) and indirect (Monte Carlo) approaches to integral transport theory have been investigated and Some effective acceleration procedures introduced. The study was performed on three test problems in plane and cylindrical geometry, as well as on the nine-region cell of the RA reactor. In particular, the limitations of the integral transport theory including its non-applicability to optically large material regions and to global reactor calculations were examined. The proposed strictly multipoint approach, avoiding the subdivision into zones and groups, seems to provide a good starting point to overcome these limitations of the integral transport theory. (author)

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

Energy Technology Data Exchange (ETDEWEB)

Brust, Christopher [Perimeter Institute for Theoretical Physics,31 Caroline St. N, Waterloo, Ontario, N2L 2Y5 (Canada); Hinterbichler, Kurt [CERCA, Department of Physics, Case Western Reserve University,10900 Euclid Ave, Cleveland, OH, 44106 (United States)

2017-01-30

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.

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

International Nuclear Information System (INIS)

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.

Geometric transitions, flops and non-Kahler manifolds: II

International Nuclear Information System (INIS)

Becker, Melanie; Dasgupta, Keshav; Katz, Sheldon; Knauf, Anke; Tatar, Radu

2006-01-01

We continue our study of geometric transitions in type II and heterotic theories. In type IIB theory we discuss an F-theory setup which clarifies many of our earlier assumptions and allows us to study gravity duals of N=1 gauge theories with arbitrary global symmetry group G. We also point out the subtle differences between global and local metrics, and show that in many cases the global descriptions are far more complicated than discussed earlier. We determine the full global description in type I/heterotic theory. In type IIA, our analysis gives rise to a local non-Kahler metric whose global description involves a particular orientifold action with gauge fluxes localised on branes. We are also able to identify the three form fields that allow for a smooth flop in the M-theory lift. We briefly discuss the issues of generalized complex structures in type IIB theory and possible half-twisted models in the heterotic duals of our type II models. In a companion paper we will present details on the topological aspects of these models

Theory in Social Marketing

DEFF Research Database (Denmark)

Hastings, Gerard; Brown, Abraham; Anker, Thomas Boysen

2010-01-01

influence this positioning (Social Cognitive Theory and Social Norms) and; (iii) what offerings might encourage them to change their behaviour – or, those in a position to do so, to make the social context more conducive to change (Exchange Theory). Moreover, the chapter outlines how social marketers might......The chapter looks at three important theories which help social marketers to think more systematically about the key questions they need to address:  (i) how does the target group or population feel about a particular behaviour (Stages of Change Theory); (ii) what social and contextual factors...... benefit from a social epistemological approach....

Homophobia in Marlowe’s Edward II Homophobia in Marlowe’s Edward II

Directory of Open Access Journals (Sweden)

Gelson Peres de Silva

2008-04-01

Full Text Available Drawing on queer theory, this essay demonstrates how homophobia motivates the plot of usurpation in Edward II, by Chistopher Marlowe (1564-1593, a play in which complex power relations can be verified. The main characters, King Edward II, Pierce of Gaveston, Mortimer Junior, Mortimer Senior and Queen Isabella, together with the nobles and the clerics, interact in a world of fierce political dispute. Power relations are at the core of the play and involve, on the one hand, the characters who envy and dispute Edward II’s royal power. On the other hand, the king suffers the effects of the power of his own homosexual drive and affective ties with Gaveston. Drawing on queer theory, this essay demonstrates how homophobia motivates the plot of usurpation in Edward II, by Chistopher Marlowe (1564-1593, a play in which complex power relations can be verified. The main characters, King Edward II, Pierce of Gaveston, Mortimer Junior, Mortimer Senior and Queen Isabella, together with the nobles and the clerics, interact in a world of fierce political dispute. Power relations are at the core of the play and involve, on the one hand, the characters who envy and dispute Edward II’s royal power. On the other hand, the king suffers the effects of the power of his own homosexual drive and affective ties with Gaveston.

Essentials of measure theory

CERN Document Server

Kubrusly, Carlos S

2015-01-01

Classical in its approach, this textbook is thoughtfully designed and composed in two parts. Part I is meant for a one-semester beginning graduate course in measure theory, proposing an “abstract” approach to measure and integration, where the classical concrete cases of Lebesgue measure and Lebesgue integral are presented as an important particular case of general theory. Part II of the text is more advanced and is addressed to a more experienced reader. The material is designed to cover another one-semester graduate course subsequent to a first course, dealing with measure and integration in topological spaces. The final section of each chapter in Part I presents problems that are integral to each chapter, the majority of which consist of auxiliary results, extensions of the theory, examples, and counterexamples. Problems which are highly theoretical have accompanying hints. The last section of each chapter of Part II consists of Additional Propositions containing auxiliary and complementary results. Th...

Learning, Action and Solutions in Action Learning: Investigation of Facilitation Practice Using the Concept of Living Theories

Science.gov (United States)

Sanyal, Chandana

2018-01-01

This paper explores the practice of action learning (AL) facilitation in supporting AL set members to address their 'messy' problems through a self-reflexive approach using the concept of 'living theory' [Whitehead, J., and J. McNiff. 2006. "Action Research Living Theory." London: Sage]. The facilitation practice is investigated through…

Statistics II essentials

CERN Document Server

Milewski, Emil G

2012-01-01

REA's Essentials provide quick and easy access to critical information in a variety of different fields, ranging from the most basic to the most advanced. As its name implies, these concise, comprehensive study guides summarize the essentials of the field covered. Essentials are helpful when preparing for exams, doing homework and will remain a lasting reference source for students, teachers, and professionals. Statistics II discusses sampling theory, statistical inference, independent and dependent variables, correlation theory, experimental design, count data, chi-square test, and time se

Phase transition in SO(3) gauge theory

International Nuclear Information System (INIS)

Datta, Saumen; Gavai, Rajiv V.

1998-01-01

The phase transition in SO(3) lattice gauge theory is investigated by Monte Carlo techniques with a view (i) to understand the relationship between the bulk transition and the deconfinement transition, and (ii) to resolve the current ambiguity about the nature of the high temperature phase. By introduction of a magnetic field, it was shown that the +ve and -ve values of a > correspond to the same phase. Studies on different sized lattices lead to the conclusion that in SO(3), there is only one transition, which is deconfining in nature. (author)

Dynamic investigation of DNA bending and wrapping by type II topoisomerases

Science.gov (United States)

Shao, Qing; Finzi, Laura; Dunlap, David

2009-11-01

Type II topoisomerases catalyze DNA decatenation and unwinding which is crucial for cell division, and therefore type II topoisomerases are some of the main targets of anti-cancer drugs. A recent crystal structure shows that, during the catalytic cycle, a yeast type II topoimerase can bend a 10 base pair DNA segment by up to 150 degrees. Bacterial gyrase, another type II topoisomerase, can wrap DNA into a tight 180 degree turn. Bending a stiff polymer like DNA requires considerable energy and could represent the rate limiting step in the catalytic (topological) cycle. Using modified deoxyribonucleotides in PCR reactions, stiffer DNA fragments have been produced and used as substrates for topoisomerase II-mediated relaxation of plectonemes introduced in single molecules using magnetic tweezers. The wrapping ability of gyrase decreases for diamino-purine-substituted DNA in which every base pair has three hydrogen-bonds. The overall rate of relaxation of plectonemes by recombinant human topoisomerase II alpha also decreases. These results reveal the dynamic properties of DNA bending and wrapping by type II topisomerases and suggest that A:T base pair melting is a rate determining step for bending and wrapping.

F-theory and unpaired tensors in 6D SCFTs and LSTs

Energy Technology Data Exchange (ETDEWEB)

Morrison, David R. [Department of Mathematics, University of California Santa Barbara, CA (United States); Department of Physics, University of California Santa Barbara, CA (United States); Rudelius, Tom [Jefferson Physical Laboratory, Harvard University, Cambridge, MA (United States)

2016-08-15

We investigate global symmetries for 6D SCFTs and LSTs having a single ''unpaired'' tensor, that is, a tensor with no associated gauge symmetry. We verify that for every such theory built from F-theory whose tensor has Dirac self-pairing equal to -1, the global symmetry algebra is a subalgebra of e{sub 8}. This result is new if the F-theory presentation of the theory involves a one-parameter family of nodal or cuspidal rational curves (i.e., Kodaira types I{sub 1} or II) rather than elliptic curves (Kodaira type I{sub 0}). For such theories, this condition on the global symmetry algebra appears to fully capture the constraints on coupling these theories to others in the context of multi-tensor theories. We also study the analogous problem for theories whose tensor has Dirac self-pairing equal to -2 and find that the global symmetry algebra is a subalgebra of su(2). However, in this case there are additional constraints on F-theory constructions for coupling these theories to others. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

F-theory and unpaired tensors in 6D SCFTs and LSTs

International Nuclear Information System (INIS)

Morrison, David R.; Rudelius, Tom

2016-01-01

We investigate global symmetries for 6D SCFTs and LSTs having a single ''unpaired'' tensor, that is, a tensor with no associated gauge symmetry. We verify that for every such theory built from F-theory whose tensor has Dirac self-pairing equal to -1, the global symmetry algebra is a subalgebra of e 8 . This result is new if the F-theory presentation of the theory involves a one-parameter family of nodal or cuspidal rational curves (i.e., Kodaira types I 1 or II) rather than elliptic curves (Kodaira type I 0 ). For such theories, this condition on the global symmetry algebra appears to fully capture the constraints on coupling these theories to others in the context of multi-tensor theories. We also study the analogous problem for theories whose tensor has Dirac self-pairing equal to -2 and find that the global symmetry algebra is a subalgebra of su(2). However, in this case there are additional constraints on F-theory constructions for coupling these theories to others. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Supergravity theories

International Nuclear Information System (INIS)

Uehara, S.

1985-01-01

Of all supergravity theories, the maximal, i.e., N = 8 in 4-dimension or N = 1 in 11-dimension, theory should perform the unification since it owns the highest degree of symmetry. As to the N = 1 in d = 11 theory, it has been investigated how to compactify to the d = 4 theories. From the phenomenological point of view, local SUSY GUTs, i.e., N = 1 SUSY GUTs with soft breaking terms, have been studied from various angles. The structures of extended supergravity theories are less understood than those of N = 1 supergravity theories, and matter couplings in N = 2 extended supergravity theories are under investigation. The harmonic superspace was recently proposed which may be useful to investigate the quantum effects of extended supersymmetry and supergravity theories. As to the so-called Kaluza-Klein supergravity, there is another possibility. (Mori, K.)

Proceedings of the international colloquium on modern quantum field theory II

International Nuclear Information System (INIS)

Das, S.R.; Mandal, G.; Mukhi, S.; Wadia, S.R.

1995-01-01

In the second International Colloquium on Modern Quantum Field Theory an attempt was made to cover a broad spectrum of topics in theoretical physics that included string theory, quantum gravity, statistical mechanics, condensed matter theory, complexity, lattice gauge theory and epistemological aspects of quantum mechanics. Papers relevant to INIS in the published proceedings are indexed separately

Role theory: a framework to investigate the community nurse role in contemporary health care systems.

Science.gov (United States)

Brookes, Kim; Davidson, Patricia M; Daly, John; Halcomb, Elizabeth J

2007-01-01

Nurses' perceptions of their role are influenced by societal attitudes, government policies and trends in professional issues. Dynamic factors in contemporary health environments challenge traditional nursing roles, in particular those of community nurses. Role theory is a conceptual framework that defines how individuals behave in social situations and how these behaviours are perceived by external observers. This paper reviews the role theory literature as a conceptual framework to explore community nurses' perceptions of their role. Three theoretical perspectives of role theory have emerged from the literature review: 1. social structuralism 2. symbolic interactionism and 3. the dramaturgical perspective. These philosophical perspectives provide a useful framework to investigate the role of community nurses in the contemporary health care system.

Current-drive theory II: the lower-hybrid wave

International Nuclear Information System (INIS)

Fisch, N.J.

1986-01-01

The theory of current-drive seeks to predict the efficiency with which an external power source can produce current in a plasma torus. The theory, which is now well supported by experimental data, becomes especially simple in the important limit of lower-hybrid or electron-cyclotron waves interacting with superthermal electrons. The solution of an equation adjoint to the linearized Fokker-Planck equation gives both the steady-state and ramp-up current-drive efficiencies. Other phenomena, such as rf-induced runaway rates, rf-induced radiation, etc., may be calculated by this method, and analytical solutions have been obtained in several limiting cases. 12 refs

Solar photocatalytic removal of Cu(II), Ni(II), Zn(II) and Pb(II): Speciation modeling of metal-citric acid complexes

International Nuclear Information System (INIS)

Kabra, Kavita; Chaudhary, Rubina; Sawhney, R.L.

2008-01-01

The present study is targeted on solar photocatalytic removal of metal ions from wastewater. Photoreductive deposition and dark adsorption of metal ions Cu(II), Ni(II), Pb(II) and Zn(II), using solar energy irradiated TiO 2 , has been investigated. Citric acid has been used as a hole scavenger. Modeling of metal species has been performed and speciation is used as a tool for discussing the photodeposition trends. Ninety-seven percent reductive deposition was obtained for copper. The deposition values of other metals were significantly low [nickel (36.4%), zinc (22.2%) and lead (41.4%)], indicating that the photocatalytic treatment process, using solar energy, was more suitable for wastewater containing Cu(II) ions. In absence of citric acid, the decreasing order deposition was Cu(II) > Ni(II) > Pb(II) > Zn(II), which proves the theoretical thermodynamic predictions about the metals

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

K-theory, reality, and orientifolds

International Nuclear Information System (INIS)

Gukov, S.

2000-01-01

We use equivariant K-theory to classify charges of new (possibly non-supersymmetric) states localized on various orientifolds in type II string theory. We also comment on the stringy construction of new D-branes and demonstrate the discrete electric-magnetic duality in type I brane systems with p+q=7, as proposed by Witten. (orig.)

Using Expectancy Theory to Explain Performance Appraisal ...

African Journals Online (AJOL)

pc

2018-03-05

Mar 5, 2018 ... appraisal conducting style, the relation between the performance appraisal system and task ... the article first explains the theory model which is based expectancy theory. II. ... which in return lead to rewards. According to [12],.

Strong copper(II) species in estuarine and sea waters investigated by a method with high detection window.

Science.gov (United States)

Alberti, Giancarla; Biesuz, Raffaela; D'Agostino, Girolamo; Scarponi, Giuseppe; Pesavento, Maria

2007-02-15

The distribution of copper(II) in species of different stability in some estuarine and sea water samples (Adriatic Sea) was investigated by a method based on the sorption of the metal ion on a strongly sorbing resin, Chelex 100, whose sorbing properties have been previously characterized. From them, it is possible to predict very high values of detection windows at the considered conditions, for example side reaction coefficient as high as 10(10) at pH 7.5. Strong copper(II) species in equilibrium with Chelex 100 were detected, at concentration 2-20nM, with a reaction coefficient approximately 10(10.6) at pH 7.45 in sea water, strictly depending on the acidity. They represent 50-70% of the total metal ion and are the strongest copper(II) complexes found in sea water. Weak complexes too were detected in all the samples, with reaction coefficient lower than ca. 10(9) at the same pH. The method applied, named resin titration (RT), was described in a previous investigation, and is here modified in order to be carried out on oceanographic boat during a cruise in the Adriatic Sea.

Aspects of string theory compactifications. D-brane statistics and generalised geometry

International Nuclear Information System (INIS)

Gmeiner, F.

2006-01-01

In this thesis we investigate two different aspects of string theory compactifications. The first part deals with the issue of the huge amount of possible string vacua, known as the landscape. Concretely we investigate a specific well defined subset of type II orientifold compactifications. We develop the necessary tools to construct a very large set of consistent models and investigate their gauge sector on a statistical basis. In particular we analyse the frequency distributions of gauge groups and the possible amount of chiral matter for compactifications to six and four dimensions. In the phenomenologically relevant case of four-dimensional compactifications, special attention is paid to solutions with gauge groups that include those of the standard model, as well as Pati-Salam, SU(5) and flipped SU(5) models. Additionally we investigate the frequency distribution of coupling constants and correlations between the observables in the gauge sector. These results are compared with a recent study of Gepner models. Moreover, we elaborate on questions concerning the finiteness of the number of solutions and the computational complexity of the algorithm. In the second part of this thesis we consider a new mathematical framework, called generalised geometry, to describe the six-manifolds used in string theory compactifications. In particular, the formulation of T-duality and mirror symmetry for nonlinear topological sigma models is investigated. Therefore we provide a reformulation and extension of the known topological A- and B-models to the generalised framework. The action of mirror symmetry on topological D-branes in this setup is presented and the transformation of the boundary conditions is analysed. To extend the considerations to D-branes in type II string theory, we introduce the notion of generalised calibrations. We show that the known calibration conditions of supersymmetric branes in type IIA and IIB can be obtained as special cases. Finally we investigate

Aspects of string theory compactifications. D-brane statistics and generalised geometry

Energy Technology Data Exchange (ETDEWEB)

Gmeiner, F.

2006-05-26

In this thesis we investigate two different aspects of string theory compactifications. The first part deals with the issue of the huge amount of possible string vacua, known as the landscape. Concretely we investigate a specific well defined subset of type II orientifold compactifications. We develop the necessary tools to construct a very large set of consistent models and investigate their gauge sector on a statistical basis. In particular we analyse the frequency distributions of gauge groups and the possible amount of chiral matter for compactifications to six and four dimensions. In the phenomenologically relevant case of four-dimensional compactifications, special attention is paid to solutions with gauge groups that include those of the standard model, as well as Pati-Salam, SU(5) and flipped SU(5) models. Additionally we investigate the frequency distribution of coupling constants and correlations between the observables in the gauge sector. These results are compared with a recent study of Gepner models. Moreover, we elaborate on questions concerning the finiteness of the number of solutions and the computational complexity of the algorithm. In the second part of this thesis we consider a new mathematical framework, called generalised geometry, to describe the six-manifolds used in string theory compactifications. In particular, the formulation of T-duality and mirror symmetry for nonlinear topological sigma models is investigated. Therefore we provide a reformulation and extension of the known topological A- and B-models to the generalised framework. The action of mirror symmetry on topological D-branes in this setup is presented and the transformation of the boundary conditions is analysed. To extend the considerations to D-branes in type II string theory, we introduce the notion of generalised calibrations. We show that the known calibration conditions of supersymmetric branes in type IIA and IIB can be obtained as special cases. Finally we investigate

Lectures on 2D gravity and 2D string theory

International Nuclear Information System (INIS)

Ginsparg, P.; Moore, G.

1992-01-01

This report the following topics: loops and states in conformal field theory; brief review of the Liouville theory; 2D Euclidean quantum gravity I: path integral approach; 2D Euclidean quantum gravity II: canonical approach; states in 2D string theory; matrix model technology I: method of orthogonal polynomials; matrix model technology II: loops on the lattice; matrix model technology III: free fermions from the lattice; loops and states in matrix model quantum gravity; loops and states in the C=1 matrix model; 6V model fermi sea dynamics and collective field theory; and string scattering in two spacetime dimensions

DNA damage by the cobalt (II) and zinc (II) complexes of ...

African Journals Online (AJOL)

Using the single cell gel electrophoresis method, the tetraazamacrocycle Zn(II) complex (Zn(II)-L) and the tetraazamacrocycle Co(II) complex (Co(II)-L) were investigated focusing on their DNA damage to Tetrahymena thermophila. When the cells were treated with the 0.05, 0.25 and 0.50 mg/ml Zn(II)-L, the tail length ...

Grand unified theories

International Nuclear Information System (INIS)

Langacker, P.

1981-01-01

In this talk I discuss the present status of these theories and of their observational and experimental implications. In section II, I briefly review the standard SU 3 sup(c) x SU 2 x U 1 model of the strong and electroweak interactions. Although phenomenologically successful, the standard model leaves many questions unanswered. Some of these questions are addressed by grand unified theories, which are defined and discussed in Section III. The Georgi-Glashow SU 5 model is described, as are theories based on larger groups such as SO 10 , E 6 , or SO 16 . It is emphasized that there are many possible grand unified theories and that it is an experimental problem not only to test the basic ideas but to discriminate between models. (orig./HSI)

Spectroscopic and DFT studies of flurbiprofen as dimer and its Cu(II) and Hg(II) complexes

Science.gov (United States)

Sagdinc, Seda; Pir, Hacer

2009-07-01

The vibrational study in the solid state of flurbiprofen and its Cu(II) and Hg(II) complexes was performed by IR and Raman spectroscopy. The changes observed between the IR and Raman spectra of the ligand and of the complexes allowed us to establish the coordination mode of the metal in both complexes. The comparative vibrational analysis of the free ligand and its complexes gave evidence that flurbiprofen binds metal (II) through the carboxylate oxygen. The fully optimized equilibrium structure of flurbiprofen and its metal complexes was obtained by density functional B3LYP method by using LanL2DZ and 6-31 G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities and Raman scattering activities of flurbiprofen were calculated by density functional B3LYP methods by using 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The electronic properties of the free molecule and its complexes were also performed at B3LYP/6-31G(d,p) level of theory. Detailed interpretations of the infrared and Raman spectra of flurbiprofen are reported. The UV-vis spectra of flurbiprofen and its metal complexes were also investigated in organic solvents.

Momentum conserving defects in affine Toda field theories

Energy Technology Data Exchange (ETDEWEB)

Bristow, Rebecca; Bowcock, Peter [Department of Mathematical Sciences, Durham University,Durham, DH1 3LE (United Kingdom)

2017-05-30

Type II integrable defects with more than one degree of freedom at the defect are investigated. A condition on the form of the Lagrangian for such defects is found which ensures the existence of a conserved momentum in the presence of the defect. In addition it is shown that for any Lagrangian satisfying this condition, the defect equations of motion, when taken to hold everywhere, can be extended to give a Bäcklund transformation between the bulk theories on either side of the defect. This strongly suggests that such systems are integrable. Momentum conserving defects and Bäcklund transformations for affine Toda field theories based on the A{sub n}, B{sub n}, C{sub n} and D{sub n} series of Lie algebras are found. The defect associated with the D{sub 4} affine Toda field theory is examined in more detail. In particular classical time delays for solitons passing through the defect are calculated.

Evolution of universes in quadratic theories of gravity

International Nuclear Information System (INIS)

Barrow, John D.; Hervik, Sigbjoern

2006-01-01

We use a dynamical systems approach to investigate Bianchi type I and II universes in quadratic theories of gravity. Because of the complicated nature of the equations of motion we focus on the stability of exact solutions and find that there exists an isotropic Friedmann-Robertson-Walker (FRW) universe acting as a past attractor. This may indicate that there is an isotropization mechanism at early times for these kind of theories. We also discuss the Kasner universes, elucidate the associated center manifold structure, and show that there exists a set of nonzero measure which has the Kasner solutions as a past attractor. Regarding the late-time behavior, the stability shows a dependence of the parameters of the theory. We give the conditions under which the de Sitter solution is stable and also show that for certain values of the parameters there is a possible late-time behavior with phantomlike behavior. New types of anisotropic inflationary behavior are found which do not have counterparts in general relativity

Removal of nickel(II and palladium(II from surface waters

Directory of Open Access Journals (Sweden)

V. Sharifzade

2013-04-01

Full Text Available A new sorbent was prepared using alumina and 5-Br-PADAP, and its adsorption ability for the removal of Ni(II and Pd(II from different waters was investigated. The procedure is based on retention of the analytes on the alumina load with 5-Br-PADAP at pH ~ 6. The separation/preconcentration conditions for the quantitative recoveries were investigated. The limit of detections (LOD based on three times the standard deviations of the blank, were 0.187 and 0.253 ng mL-1 for Ni(II and Pd(II, respectively. Obtained sorption capacities for 1 g sorbent were 6.0 mg Ni(II and 11.0 mg Pd(II. The linearity was maintained in the concentration range of 0.625 to 6.0 ng mL-1 for Ni(II and 0.416 to 7.0 ng mL-1 for Pd(II in the original solution. Eight replicate determinations of a mixture containing 2.0 µg mL-1 each of the elements in the final solution gave relative standard deviation of ±0.82 and ±1.12% for Ni(II and Pd(II, respectively. The proposed method was successfully applied to the determination trace amounts of Ni(II and Pd(II in the surface water samples.DOI: http://dx.doi.org/10.4314/bcse.v27i1.2

Mathematical theories of classical particle channeling in perfect crystals

International Nuclear Information System (INIS)

Dumas, H. Scott

2005-01-01

We present an overview of our work on rigorous mathematical theories of channeling for highly energetic positive particles moving in classical perfect crystal potentials. Developed over the last two decades, these theories include: (i) a comprehensive, highly mathematical theory based on Nekhoroshev's theorem which embraces both axial and planar channeling as well as certain non-channeling particle motions (ii) a theory of axial channeling for relativistic particles based on a single-phase averaging method for ordinary differential equations and (iii) a theory of planar channeling for relativistic particles based on a two-phase averaging method for ordinary differential equations. Here we touch briefly on (i) and (ii), then focus on (iii). Together these theories place Lindhard's continuum model approximations on a firm mathematical foundation, and should serve as the starting point for more refined mathematical treatments of channeling

Making theory: I. Producing physics and physicists in postwar America. II. Post-inflation reheating in an expanding universe

Science.gov (United States)

Kaiser, David Isaac

2000-11-01

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 students and postdoctoral fellows puzzled over how to calculate with, and how to interpret, the simple line-drawings introduced by Richard Feynman in 1948. The number of distinct pictorial forms, calculational roles, and attributed meanings for the simple stick-figures quickly multiplied: rather than commanding a single use or interpretation, the diagrams came to be used for a wide variety of distinct tasks. Some theorists clung to the diagrams even as they declared the original theoretical framework from which the diagrams had sprung to be ``sterile'' and ``dead.'' These young theorists drew the diagrams much the same way as Feynman had, yet read content into them which had no correlate in the older approaches. Part III uses pedagogy to make sense of a similar series of changes within the long-dormant field of gravitational physics. Einstein's gravitational field equations proved to be no more obvious or auto-interpreting than Feynman's diagrams had been

Theory investigation progress of DMAZ

Science.gov (United States)

Xie, Hui; Mu, Xiaogang; Zhang, Yue; Wang, Xuanjun

2017-05-01

The recent progress in the theoretical study of N, N-dimethyl-2-azidoethylamine (DMAZ), a new type of azide fuel, is summarized. Thermodynamic Properties (such as Enthalpy-of-Formation, Enthalpy-of-Vaporization, and Enthalpy-of-Sublimation), conformers, Spectrums, the Henry's constant, ignition delay et al. are studied by Density Functional Theory (DFT). It is proved that DMAZ has good performance with a density impulse 2.499 Ns/m3, and has a good application prospect in replacing the traditional hydrazine propellant methyl-hydrazine (MMH).

On finite quantum field theories

International Nuclear Information System (INIS)

Rajpoot, S.; Taylor, J.G.

1984-01-01

The properties that make massless versions of N = 4 super Yang-Mills theory and a class of N = 2 supersymmetric theories finite are: (I) a universal coupling for the gauge and matter interactions, (II) anomaly-free representations to which the bosonic and fermionic matter belong, and (III) no charge renormalisation, i.e. β(g) = 0. It was conjectured that field theories constructed out of N = 1 matter multiplets are also finite if they too share the above properties. Explicit calculations have verified these theories to be finite up to two loops. The implications of the finiteness conditions for N = 1 finite field theories with SU(M) gauge symmetry are discussed. (orig.)

Investigation on the electrode process of the Mn(II)/Mn(III) couple in redox flow battery

International Nuclear Information System (INIS)

Xue Fangqin; Wang Yongliang; Wang Wenhong; Wang Xindong

2008-01-01

The Mn(II)/Mn(III) couple has been recognized as a potential anode for redox flow batteries to take the place of the V(IV)/V(V) in all-vanadium redox battery (VRB) and the Br 2 /Br - in sodium polysulfide/bromine (PSB) because it has higher standard electrode potential. In this study, the electrochemical behavior of the Mn(II)/Mn(III) couple on carbon felt and spectral pure graphite were investigated by cyclic voltammetry, steady polarization curve, electrochemical impedance spectroscopy, transient potential-step experiment, X-ray diffraction and charge-discharge experiments. Results show that the Mn(III) disproportionation reaction phenomena is obvious on the carbon felt electrode while it is weak on the graphite electrode owing to its fewer active sites. The reaction mechanism on carbon felt was discussed in detail. The reversibility of Mn(II)/Mn(III) is best when the sulfuric acid concentration is 5 M on the graphite electrode. Performance of a RFB employing Mn(II)/Mn(III) couple as anolyte active species and V(III)/V(II) as catholyte ones was evaluated with constant-current charge-discharge tests. The average columbic efficiency is 69.4% and the voltage efficiency is 90.4% at a current density of 20 mA cm -2 . The whole energy efficiency is 62.7% close to that of the all-vanadium battery and the average discharge voltage is about 14% higher than that of an all-vanadium battery. The preliminary exploration shows that the Mn(II)/Mn(III) couple is electrochemically promising for redox flow battery

Importance of the local constraint in slave-boson theories

International Nuclear Information System (INIS)

Zhang, L.; Jain, J.K.; Emery, V.J.

1993-01-01

Slave bosons are commonly introduced in order to implement an infinite Hubbard U by means of a local constraint. The usual starting point for investigations within this scheme is a mean-field theory in which the constraint is taken to be global. This approximate treatment of the constraint is studied in the context of a two-band Hubbard model, and it is shown that (i) the ground state has a significant number of doubly occupied sites, despite the infinite on-site repulsion in the original model, and (ii) there is an unphysical tendency for pairing. However, it is found that if the local constraint is retained for the insulator at half filling, then mean-field theory gives the correct result that the double occupancy is zero

Behavior and mechanism of Ni(II) uptake on MnO2 by a combination of macroscopic and EXAFS investigation

International Nuclear Information System (INIS)

Guodong Sheng; Jiang Sheng; Shitong Yang; Ju Hu; Xiangke Wang

2011-01-01

The effects of pH, ionic strength, competing ions and initial metal concentrations on the uptake behavior and mechanism of radioactive Ni(II) onto MnO 2 was investigated using a combination of classical macroscopic methods and the extended X-ray absorption fine structure (EXAFS) spectroscopy technique. The results indicated that the uptake of Ni(II) on MnO 2 is obviously dependent on pH but independent of ionic strength, which suggested that the uptake of Ni(II) onto MnO 2 is attributed to an inner-sphere surface complex rather than an outer-sphere surface complex. EXAFS analysis shows that the hydrated Ni(II) is adsorbed through six-fold coordination with an average Ni-O interatomic distance of 2.04 ± 0.01 A. It can be inferred from the EXAFS analysis that the inner-sphere surface complex of Ni(II) onto MnO 2 is involved in both edge-sharing and corner-sharing linkages. Both the macroscopic uptake data and the molecular level evidence of Ni(II) surface speciation at the MnO 2 -water interfaces should be factored into better prediction of the bioavailability and mobility of Ni(II) in soil and water environment. (author)

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

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yachao, E-mail: yczhang@nano.gznc.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal College, Guiyang 550018, Guizhou (China)

2014-12-07

A first-principles study of critical temperatures (T{sub c}) 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 T{sub c} 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 ΔE{sub HL} and molecular vibrational frequencies in both spin states, then obtain the temperature dependent enthalpy and entropy changes (ΔH and ΔS), and finally extract T{sub c} 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 T{sub c} of the two phases. This study shows the applicability of the DFT+U approach for predicting T{sub c} of SCO materials, and provides a clear insight into the subtle influence of the crystal packing effects on SCO behavior.

Solid-phase extraction of Mn(II), Co(II), Ni(II), Cu(II), Cd(II) and Pb(II) ions from environmental samples by flame atomic absorption spectrometry (FAAS)

Energy Technology Data Exchange (ETDEWEB)

Duran, Celal [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Gundogdu, Ali [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Bulut, Volkan Numan [Department of Chemistry, Giresun Faculty of Art and Science, Karadeniz Technical University, 28049 Giresun (Turkey); Soylak, Mustafa [Department of Chemistry, Faculty of Art and Science, Erciyes University, 38039 Kayseri (Turkey)]. E-mail: soylak@erciyes.edu.tr; Elci, Latif [Department of Chemistry, Faculty of Art and Science, Pamukkale University, 20020 Denizli (Turkey); Sentuerk, Hasan Basri [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey); Tuefekci, Mehmet [Department of Chemistry, Faculty of Art and Science, Karadeniz Technical University, 61080 Trabzon (Turkey)

2007-07-19

A new method using a column packed with Amberlite XAD-2010 resin as a solid-phase extractant has been developed for the multi-element preconcentration of Mn(II), Co(II), Ni(II), Cu(II), Cd(II), and Pb(II) ions based on their complex formation with the sodium diethyldithiocarbamate (Na-DDTC) prior to flame atomic absorption spectrometric (FAAS) determinations. Metal complexes sorbed on the resin were eluted by 1 mol L{sup -1} HNO{sub 3} in acetone. Effects of the analytical conditions over the preconcentration yields of the metal ions, such as pH, quantity of Na-DDTC, eluent type, sample volume and flow rate, foreign ions etc. have been investigated. The limits of detection (LOD) of the analytes were found in the range 0.08-0.26 {mu}g L{sup -1}. The method was validated by analyzing three certified reference materials. The method has been applied for the determination of trace elements in some environmental samples.

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

philosophical moral theories and the ethical content of business activities have mainly concentrated on the ethical decision-making of managers. Some of the most prominent investigations in that regard propose that managers mainly act in accordance with utilitarian moral theory (Fritzsche, D. J. and H. Becker......: 1984, Academy of Management Journal27(1), 166–175; Premeaux, S. and W. Mony: 1993, Journal of Business Ethics12, 349–357; Premeaux, S.: 2004, Journal of Business Ethics52, 269–278). I conclude that CSR policies are not based on utilitarian thinking, but instead, on some kind of common-sense morality......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...

Topics in gauge theories and the unification of elementary particle interactions. Progress report, February 1, 1993--January 31, 1994

International Nuclear Information System (INIS)

Srivastava, Y.N.; Vaughn, M.T.

1994-02-01

We report on work done by the principal investigators (Y.N. Srivastava and M.T. Vaughn) and their collaborators on (1) Interference Between Past and Future Events in Neutral Kaon Decays in Φ → K bar K; (2) Single Top Production at LEP II and at Electron -- Photon Colliders; (3) Renormahzation Group Studies of Unified Gauge Theories; (4) Analysis of Classical Field Theories; and (5) Quantum Effects of Strong Classical Electromagnetic Fields

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of Co(II)- picolinate complex

Energy Technology Data Exchange (ETDEWEB)

Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avcı, Davut; Atalay, Yusuf

2015-11-15

A cobalt(II) complex of picolinate was synthesized, and its structure was fully characterized by the applying of X-ray diffraction method as well as FT-IR, FT-Raman and UV–vis spectroscopies. In order to both support the experimental results and convert study to more advanced level, density functional theory calculations were performed by using B3LYP level. Single crystal X-ray structural analysis shows that cobalt(II) ion was located to the center of distorted octahedral geometry. The C=O, C=C and C=N stretching vibrations were found as highly active and strong peaks, inducing the molecular charge transfer within Co(II) complex. The small energy gap between frontier molecular orbital energies was another indicator of molecular charge transfer interactions within Co(II) complex. The nonlinear optical properties of Co(II) complex were investigated at DFT/B3LYP level, and the hypepolarizability parameter was found to be decreased due to the presence of inversion symmetry. The natural bond orbital (NBO) analysis was performed to investigate molecular stability, hyperconjugative interactions, intramolecular charge transfer (ICT) and bond strength for Co(II) complex. Finally, molecular electrostatic potential (MEP) and spin density distributions for Co(II) complex were evaluated. - Highlights: • Co(II) complex of picolinate was prepared. • Its FT-IR, FT-Raman and UV–vis spectra were measured. • DFT calculations were performed to support experimental results. • Small HOMO-LUMO energy gap is an indicator of molecular charge transfer. • Spin density localized on Co(II) as well as O and N atoms.

Horonobe Underground Research Laboratory project. Plans of investigations during shaft and drift excavation (Construction of underground facilities: Phase II)

International Nuclear Information System (INIS)

2005-06-01

Horonobe Underground Research Laboratory Project is planned for over 20 years to establish the scientific and technical basis for the underground disposal of high-level radioactive wastes in Japan. The investigations are conducted by JNC in three phases, from the surface (Phase I), during the construction of the underground facilities (Phase II), and using the facilities (Phase III). This report concerns the investigation plans for Phase II. During excavation of shafts and drifts, detailed geological and borehole investigation will be conducted and the geological model constructed in Phase I is evaluated and revised by newly acquired data of geophysical and geological environment. Detailed in-situ experiments, as well as the effects of shaft excavation, are also done to study long-term changes, rock properties, groundwater flow and chemistry to ensure the reliability of repository technology and establish safety assessment methodology. (S. Ohno)

Beyond heat baths II: framework for generalized thermodynamic resource theories

Science.gov (United States)

Yunger Halpern, Nicole

2018-03-01

Thermodynamics, which describes vast systems, has been reconciled with small scales, relevant to single-molecule experiments, in resource theories. Resource theories have been used to model exchanges of energy and information. Recently, particle exchanges were modeled; and an umbrella family of thermodynamic resource theories was proposed to model diverse baths, interactions, and free energies. This paper motivates and details the family’s structure and prospective applications. How to model electrochemical, gravitational, magnetic, and other thermodynamic systems is explained. Szilárd’s engine and Landauer’s Principle are generalized, as resourcefulness is shown to be convertible not only between information and gravitational energy, but also among diverse degrees of freedom. Extensive variables are associated with quantum operators that might fail to commute, introducing extra nonclassicality into thermodynamic resource theories. An early version of this paper partially motivated the later development of noncommutative thermalization. This generalization expands the theories’ potential for modeling realistic systems with which small-scale statistical mechanics might be tested experimentally.

SU(4) x U(1) gauge theory. II. CP nonconservation

International Nuclear Information System (INIS)

Deshpande, N.G.; Hwa, R.C.; Mannheim, P.D.

1979-01-01

We exploit the higher symmetry inherent in an SU(4) x U(1) gauge theory to construct a spontaneously broken theory of CP nonconservation. Higgs multiplets in the adjoint representation of SU(4) contain both even and odd CP fields; thus, requiring the simultaneous nonvanishing of the vacuum expectation values of these fields leads to CP noninvariance of the vacuum. We find that all the CP-nonconserving effects are mediated in our theory by the superheavy gauge bosons of the broken SU(4) x U(1) symmetry. In fact, the very existence of CP violation sets an upper limit on the masses of these bosons. In our model the dominant CP effect lies in the neutral kaon system and is found to arise through a direct (ΔS = 2) K 1 -K 2 transition. The model has all the features of a superweak theory, with a neutron electric dipole moment substantially smaller than 10 -24 e cm

Gaussian processes and constructive scalar field theory

International Nuclear Information System (INIS)

Benfatto, G.; Nicolo, F.

1981-01-01

The last years have seen a very deep progress of constructive euclidean field theory, with many implications in the area of the random fields theory. The authors discuss an approach to super-renormalizable scalar field theories, which puts in particular evidence the connections with the theory of the Gaussian processes associated to the elliptic operators. The paper consists of two parts. Part I treats some problems in the theory of Gaussian processes which arise in the approach to the PHI 3 4 theory. Part II is devoted to the discussion of the ultraviolet stability in the PHI 3 4 theory. (Auth.)

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.

Supergravity duals of matrix string theory

International Nuclear Information System (INIS)

Morales, Jose F.; Samtleben, Henning

2002-01-01

We study holographic duals of type II and heterotic matrix string theories described by warped AdS 3 supergravities. By explicitly solving the linearized equations of motion around near horizon D-string geometries, we determine the spectrum of Kaluza-Klein primaries for type I, II supergravities on warped AdS 3 xS 7 . The results match those coming from the dual two-dimensional gauge theories living on the D-string worldvolumes. We briefly discuss the connections with the N=(8,8), N=(8,0) orbifold superconformal field theories to which type IIB/heterotic matrix strings flow in the infrared. In particular, we associate the dimension (h,h-bar) (32,32) twisted operator which brings the matrix string theories out from the conformal point (R; 8 ) N /S N with the dilaton profile in the supergravity background. The familiar dictionary between masses and 'scaling' dimensions of field and operators are modified by the presence of non-trivial warp factors and running dilatons. These modifications are worked out for the general case of domain wall/QFT correspondences between supergravities on warped AdS d+1 xS q geometries and super Yang-Mills theories with 16 supercharges. (author)

Inorganic anion-dependent assembly of zero-, one-, two- and three-dimensional Cu(II)/Ag(I) complexes under the guidance of the HSAB theory: Synthesis, structure, and magnetic property

Energy Technology Data Exchange (ETDEWEB)

Liu, Yaru; Xing, Zhiyan [School of Science, North University of China, Taiyuan, Shanxi 030051 (China); Zhang, Xiao [MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150080 (China); Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin 150080 PR China (China); Liang, Guorui [School of Science, North University of China, Taiyuan, Shanxi 030051 (China)

2017-02-15

To systematically explore the influence of inorganic anions on building coordination complexes, five novel complexes based on 1-(benzotriazole-1-methyl)−2-propylimidazole (bpmi), [Cu(bpmi){sub 2}(Ac){sub 2}]·H{sub 2}O (1), [Cu(bpmi){sub 2}(H{sub 2}O){sub 2}]·2NO{sub 3}·2H{sub 2}O (2), [Cu(bpmi)(N{sub 3}){sub 2}] (3), [Ag(bpmi)(NO{sub 3})] (4) and [Cu{sub 3}(bpmi){sub 2}(SCN){sub 4}(DMF)] (5) (Ac{sup −}=CH{sub 3}COO{sup −}, DMF=N,N-Dimethylformamide) are synthesized through rationally introducing Cu(II) salts and Ag(I) salt with different inorganic anions. X-ray single-crystal analyses reveal that these complexes show interesting structural features from mononuclear (1), one-dimensional (2 and 3), two-dimensional (4) to three-dimensional (5) under the influence of inorganic anions with different basicities. The structural variation can be explained by the hard-soft-acid-base (HSAB) theory. Magnetic susceptibility measurement indicates that complex 3 exhibits an antiferromagnetic coupling between adjacent Cu(II) ions. - Graphical abstract: Five new Cu(II)/Ag(I) complexes show interesting structural features from mononuclear, one-dimension, two-dimension to three-dimension under the influence of inorganic anions. The structural variation can be explained by the HSAB theory. - Highlights: • Five inorganic anion-dependent complexes are synthesized. • Structural variation can be explained by the hard-soft-acid-base (HSAB) theory. • The magnetic property of complex has been studied.

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.

Applications of polyfold theory I

CERN Document Server

Hofer, H; Zehnder, E

2017-01-01

In this paper the authors start with the construction of the symplectic field theory (SFT). As a general theory of symplectic invariants, SFT has been outlined in Introduction to symplectic field theory (2000), by Y. Eliashberg, A. Givental and H. Hofer who have predicted its formal properties. The actual construction of SFT is a hard analytical problem which will be overcome be means of the polyfold theory due to the present authors. The current paper addresses a significant amount of the arising issues and the general theory will be completed in part II of this paper. To illustrate the polyfold theory the authors use the results of the present paper to describe an alternative construction of the Gromov-Witten invariants for general compact symplectic manifolds.

Effects of Rotation and Gravity Field on Surface Waves in Fibre-Reinforced Thermoelastic Media under Four Theories

Directory of Open Access Journals (Sweden)

A. M. Abd-Alla

2013-01-01

Full Text Available Estimation is done to investigate the gravitational and rotational parameters effects on surface waves in fibre-reinforced thermoelastic media. The theory of generalized surface waves has been firstly developed and then it has been employed to investigate particular cases of waves, namely, Stoneley waves, Rayleigh waves, and Love waves. The analytical expressions for surface waves velocity and attenuation coefficient are obtained in the physical domain by using the harmonic vibrations and four thermoelastic theories. The wave velocity equations have been obtained in different cases. The numerical results are given for equation of coupled thermoelastic theory (C-T, Lord-Shulman theory (L-S, Green-Lindsay theory (G-L, and the linearized (G-N theory of type II. Comparison was made with the results obtained in the presence and absence of gravity, rotation, and parameters for fibre-reinforced of the material media. The results obtained are displayed by graphs to clear the phenomena physical meaning. The results indicate that the effect of gravity, rotation, relaxation times, and parameters of fibre-reinforced of the material medium is very pronounced.

Synthesis, spectroscopic and antimicrobial properties of Co(II), Ni (II ...

African Journals Online (AJOL)

The objective of this study is to investigate the antimicrobial activity of novel Schiff base metal complexes. The resistance of micro-organisms to classical antimicrobial compounds poses a challenge to effective management and treatment of some diseases. In line with this, copper (II), nickel (II) and cobalt (II) complexes of ...

Gauge theories of partial compositeness: scenarios for Run-II of the LHC

International Nuclear Information System (INIS)

Ferretti, Gabriele

2016-01-01

We continue our investigation of gauge theories in which the Higgs boson arises as a pseudo-Nambu-Goldstone boson (pNGB) and top-partners arise as bound states of three hyperfermions. All models have additional pNGBs in their spectrum that should be accessible at LHC. We analyze the patterns of symmetry breaking and present all relevant couplings of the pNGBs with the gauge fields. We discuss how vacuum misalignment and a mass for the pNGBs is generated by a loop-induced potential. Finally, we paint a very broad, qualitative, picture of the kind of experimental signatures these models give rise to, setting the stage for further analysis.

Some findings on prospect and refuge theory: II.

Science.gov (United States)

Stamps, Arthur E

2008-08-01

This article presents four new studies on the efficacy of predictions based on prospect and refuge theory and summarizes the results over eight studies. New data covered 49 participants and 36 environments. The eight studies included in the summary covered 144 participants and 80 widely diverse environments (Japanese Tatami rooms, Western rooms, porch, meadow, neighborhood commercial, shopping mall, vacation landscapes). Data were available for hypotheses about five factors: prospect, refuge, light, venue, and spatial transition. Efficacy was represented by correlations for the levels of the factors with responses of preference or comfort. Overall, venue was the most efficacious factor (r = .42, 95% CI = .14, .64). Efficacies for the other factors were very near zero. It is suggested that a considerable amount of additional formal inquiry be conducted before assuming the utility of prospect and refuge theory.

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.

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.

The water dimer II: Theoretical investigations

Energy Technology Data Exchange (ETDEWEB)

Mukhopadhyay, Anamika; Xantheas, Sotiris S.; Saykally, Richard J.

2018-03-29

As the archetype of hydrogen bonding between water molecules, the water dimer has been extensively studied by both theory and experiment for nearly seven decades. In this article, we present a detailed chronological review of the theoretical advances using electronic structure methods pertaining to the structure, hydrogen bonding and vibrational spectroscopy of the water dimer as well as the role of its potential energy surface in the development of classical force fields to describe intermolecular interaction in clusters and liquid water.

Study of the interaction between mercury (II) and bovine serum albumin by spectroscopic methods.

Science.gov (United States)

Chunmei, Dai; Cunwei, Ji; Huixiang, Lan; Yuze, Song; Wei, Yang; Dan, Zheng

2014-03-01

Mercury is a significant environmental pollutant that originates from industry. Mercury will bind with albumin and destroy biological functions in humans if it enters the blood. In this paper, the interaction between mercury (II) and bovine serum albumin (BSA) was investigated in vitro by fluorescence, UV-Vis absorption and circular dichroism (CD) under simulated physiological conditions. This study proves that the probable quenching mechanism of BSA by mercury (II) was mainly static quenching due to the formation of a mercury (II)-BSA complex. The quenching constant K(a) and the corresponding thermodynamic parameters (ΔH, ΔS and ΔG) at four different temperatures were calculated by a modified Stern-Volmer equation and the van't Hoff equation, respectively. The results revealed that the interaction between mercury (II) and BSA was mainly enthalpy-driven and that hydrogen bonding and van der Waals forces played a major role in the reaction. The obtained data for binding sites of n approximately equal to 1 indicated that there was a single class of binding site for the BSA with mercury (II). The value of the distance r (3.55 nm), determined by Föster's non-radioactive energy transfer theory, suggested that the energy transfer from BSA to mercury (II) occurred with a high probability. The conformational investigation from synchronous fluorescence, CD spectroscopy and three-dimensional fluorescence showed that the presence of mercury (II) resulted in micro-environmental and conformational changes of the BSA molecules, which may be responsible for the toxicity of mercury (II) in vivo. Copyright © 2014 Elsevier B.V. All rights reserved.

Energy momentum tensor in theories with scalar field

International Nuclear Information System (INIS)

Joglekar, S.D.

1992-01-01

The renormalization of energy momentum tensor in theories with scalar fields and two coupling constants is considered. The need for addition of an improvement term is shown. Two possible forms for the improvement term are: (i) One in which the improvement coefficient is a finite function of bare parameters of the theory (so that the energy-momentum tensor can be derived from an action that is a finite function of bare quantities), (ii) One in which the improvement coefficient is a finite quantity, i.e. finite function of the renormalized quantities are considered. Four possible model of such theories are (i) Scalar Q.E.D. (ii) Non-Abelian theory with scalars, (iii) Yukawa theory, (iv) A model with two scalars. In all these theories a negative conclusion is established: neither forms for the improvement terms lead to a finite energy momentum tensor. Physically this means that when interaction with external gravity is incorporated in such a model, additional experimental input in the form of root mean square mass radius must be given to specify the theory completely, and the flat space parameters are insufficient. (author). 12 refs

6d N=(1,0) theories on S{sup 1}/T{sup 2} and class S theories: part II

Energy Technology Data Exchange (ETDEWEB)

Ohmori, Kantaro; Shimizu, Hiroyuki [Department of Physics, Faculty of Science, University of Tokyo,Bunkyo-ku, Tokyo 133-0022 (Japan); Tachikawa, Yuji [Department of Physics, Faculty of Science, University of Tokyo,Bunkyo-ku, Tokyo 133-0022 (Japan); Institute for the Physics and Mathematics of the Universe, University of Tokyo,Kashiwa, Chiba 277-8583 (Japan); Yonekura, Kazuya [Institute for the Physics and Mathematics of the Universe, University of Tokyo,Kashiwa, Chiba 277-8583 (Japan); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)

2015-12-21

We study the T{sup 2} compactification of a class of 6d N=(1,0) theories that is Higgsable to N=(2,0) theories. We show that the resulting 4d N=2 theory at the origin of the Coulomb branch and the parameter space is generically given by two superconformal matter sectors coupled by an infrared-free gauge multiplet and another conformal gauge multiplet. Our analysis utilizes the 5d theories obtained by putting the same class of 6d theories on S{sup 1}. Our class includes, among others, the 6d theories describing multiple M5 branes on an ALE singularity, and we analyze them in detail. The resulting 4d theory has manifestly both the SL(2,ℤ) and the full flavor symmetry. We also discuss in detail the special cases of 6d theories where the infrared-free gauge multiplet is absent. In an appendix, we give a field-theoretical argument for an F-theoretic constraint that forbids a particular 6d anomaly-free matter content, as an application of our analysis.

Formal system of communication and understanding. II

Energy Technology Data Exchange (ETDEWEB)

Zsuzsanna, M

1982-01-01

For pt.I see IBID., no.5, p.252-8 (1982). In this article G. Pask's (1975) formal theory of dialogues and talk is summarized. Part II describes the talk-environment and modelling. The conscious systems and machine-intelligence are mainly dealt with. Finally a couple of cases with Pask's theory implemented are looked at. 7 references.

Organic derivatives of tin (II/IV): Investigation of their structure

Energy Technology Data Exchange (ETDEWEB)

Szirtes, L., E-mail: szirtes@iki.kfki.h [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary); Megyeri, J., E-mail: megyeri@iki.kfki.h [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary); Kuzmann, E. [Laboratory of Nuclear Chemistry, CRC of the Hungarian Academy of Science at Eoetvoes University, H-1518 Budapest, P.O. Box 32 (Hungary); Beck, A. [Institute of Isotopes of the Hungarian Academy of Sciences, Budapest H-1525, P.O. Box 77 (Hungary)

2011-07-15

The structures of tin(II)-oxalate, tin(IV)Na-EDTA and tin(IV)Na{sub 8}-inositol hexaphosphate were investigated using XRD analysis. Samples were identified using the Moessbauer study, thermal analysis and FTIR spectrometry. The Moessbauer study determined two different oxidation states of tin atoms, and consequently two different tin surroundings in the end products. The tin oxalate was found to be orthorhombic with space group Pnma, a=9.2066(3) A, b=9.7590(1) A, c=13.1848(5) A, V=1184.62 A{sup 3} and Z=8. SnNa-EDTA was found to be monoclinic with space group P2{sub 1}/c{sub 1}, a=10.7544(3) A, b=10.1455(3) A, c=16.5130(6) A, {beta}=98.59(2){sup o}, V=1781.50(4) A{sup 3} and Z=4. Sn(C{sub 6}H{sub 6}Na{sub 8}O{sub 24}P{sub 6}) was found to be amorphous.

Methyl Butanoate Adsorption on MoS2 Surface: A Density Functional Theory Investigation

Directory of Open Access Journals (Sweden)

Prabowo Wahyu Aji Eko

2018-01-01

Full Text Available Methyl butanoate is one of the compound which is obtained from triglyceride molecule. It has hydrocarbon components and hence may produce hydrocarbon through hydrodeoxygenation (HDO or decarbonylation (DCO processes. The first step to uncover the underlying mechanism of HDO or DCO is to find the active site of methyl butanoate adsorption over the catalyst. This study attempts to investigate the active site of methyl butanoate adsorption on MoS2 surface. Stable bonding configuration for methyl butanoate adsorption on MoS2 is investigated by using density functional theory (DFT. This investigation consists of geometry optimisation and adsorption energy calculations. The stable configuration of methyl butanoate adsorption on MoS2 surface is found to be on top of Mo atom in Mo-edge surface.

Synthesis and characterization of chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), cadmium(II) and dioxouranium(VI) complexes of 4(2-pyridyl)-1-(2,4-dihydroxybenzaldehyde)-3-thiosemicarbazone

International Nuclear Information System (INIS)

Abu El-Reash, G.M.; Ibrahim, M.M.; Kenawy; El-Ayaan, Usama; Khattab, M.A.

1994-01-01

A few complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and dioxouranium(VI) with 4(2-pyridyl)-1-(2,4-dihydroxybenzaldehyde)-3-thiosemicarbazone have been synthesised and characterized on the basis of elemental analysis, IR, electronic NMR, and magnetic moment data. An octahedral structure is proposed for the Cr(III), Fe(III), Co(II) and Ni(H 3 PBT) 2 Cl 2 .2H 2 O complexes; a tetrahedral structure for the Mn(II) and Ni 2 (PBT)OAc.H 2 0 complexes and a square planar structure for the Cu(II) complexes. The antimicrobial and antifungal activities of H 3 PBT and of its metal(II) complexes are investigated. The results reveal that H 3 PBT exhibits greater antimicrobial activities than its complexes. (author). 34 refs., 4 figs., 2 tabs

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. ...

N=1 field theory duality from M theory

International Nuclear Information System (INIS)

Schmaltz, M.; Sundrum, R.

1998-01-01

We investigate Seiberg close-quote s N=1 field theory duality for four-dimensional supersymmetric QCD with the M-theory 5-brane. We find that the M-theory configuration for the magnetic dual theory arises via a smooth deformation of the M-theory configuration for the electric theory. The creation of Dirichlet 4-branes as Neveu-Schwarz 5-branes are passed through each other in type IIA string theory is given an elegant derivation from M theory. copyright 1998 The American Physical Society

JIT supply chain; an investigation through general system theory

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O P Mishra

2013-03-01

Full Text Available This paper explains theoretical approach of the four theories of General system Theory (GST developed by Yourdon (1989 [Yourdon, E. (1989. Modern Structured Analysis. Yourdon Press, Prentice-Hall International, Englewood Cliffs, New Jersey. Senge] while applying it in information technology and subsequently used by caddy (2007 [Caddy I.N., & Helou, M.M. (2007. Supply chains and their management: Application of general systems theory. Journal of Retailing and Consumer Services, 14, 319–327.] in field of supply chain and management. JIT philosophy in core activities of supply chain i.e. procurement, production processes, and logistics are discussed through general system theory. The growing structure of the supply chain poses the implication restrictions and requires a heavy support system, many times a compromise is done while implementing JIT. The study would be useful to understand the general trends generated naturally regarding the adoption of the JIT philosophy in the supply chain.

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

DEFF Research Database (Denmark)

Siig, Oliver S; Kepp, Kasper P.

2018-01-01

Spin crossover (SCO) plays a major role in biochemistry, catalysis, materials, and emerging technologies such as molecular electronics and sensors, and thus accurate prediction and design of SCO systems is of high priority. However, the main tool for this purpose, density functional theory (DFT......), is very sensitive to applied methodology. The most abundant SCO systems are Fe(II) and Fe(III) systems. Even with average good agreement, a functional may be significantly more accurate for Fe(II) or Fe(III) systems, preventing balanced study of SCO candidates of both types. The present work investigates....../precise, inaccurate/imprecise) are observed. More generally, our work illustrates the importance not only of overall accuracy but also of balanced accuracy for systems likely to occur in context....

Removal of industrial dyes and heavy metals by Beauveria bassiana: FTIR, SEM, TEM and AFM investigations with Pb(II).

Science.gov (United States)

Gola, Deepak; Malik, Anushree; Namburath, Maneesh; Ahammad, Shaikh Ziauddin

2017-10-01

Presence of industrial dyes and heavy metal as a contaminant in environment poses a great risk to human health. In order to develop a potential technology for remediation of dyes (Reactive remazol red, Yellow 3RS, Indanthrene blue and Vat novatic grey) and heavy metal [Cu(II), Ni(II), Cd(II), Zn(II), Cr(VI) and Pb(II)] contamination, present study was performed with entomopathogenic fungi, Beauveria bassiana (MTCC no. 4580). High dye removal (88-97%) was observed during the growth of B. bassiana while removal percentage for heavy metals ranged from 58 to 75%. Further, detailed investigations were performed with Pb(II) in terms of growth kinetics, effect of process parameters and mechanism of removal. Growth rate decreased from 0.118 h -1 (control) to 0.031 h -1 , showing 28% reduction in biomass at 30 mg L -1 Pb(II) with 58.4% metal removal. Maximum Pb(II) removal was observed at 30 °C, neutral pH and 30 mg L -1 initial metal concentration. FTIR analysis indicated the changes induced by Pb(II) in functional groups on biomass surface. Further, microscopic analysis (SEM and atomic force microscopy (AFM)) was performed to understand the changes in cell surface morphology of the fungal cell. SEM micrograph showed a clear deformation of fungal hyphae, whereas AFM studies proved the increase in surface roughness (RSM) in comparison to control cell. Homogenous bioaccumulation of Pb(II) inside the fungal cell was clearly depicted by TEM-high-angle annular dark field coupled with EDX. Present study provides an insight into the mechanism of Pb(II) bioremediation and strengthens the significance of using entomopathogenic fungus such as B. bassiana for metal and dye removal.

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.)

Equilibrium and kinetic studies of Pb(II, Cd(II and Zn(II sorption by Lagenaria vulgaris shell

Directory of Open Access Journals (Sweden)

Mitić-Stojanović Dragana-Linda

2012-01-01

Full Text Available The sorption of lead, cadmium and zinc ions from aqueous solution by Lagenaria vulgaris shell biosorbent (LVB in batch system was investigated. The effect of relevant parameters such as contact time, biosorbent dosage and initial metal ions concentration was evaluated. The Pb(II, Cd(II and Zn(II sorption equilibrium (when 98% of initial metal ions were sorbed was attained within 15, 20 and 25 min, respectively. The pseudo first, pseudo-second order, Chrastil’s and intra-particle diffusion models were used to describe the kinetic data. The experimental data fitted the pseudo-second order kinetic model and intra-particle diffusion model. Removal efficiency of lead(II, cadmium(II and zinc(II ions rapidly increased with increasing biosorbent dose from 0.5 to 8.0 g dm-3. Optimal biosorbent dose was set to 4.0 g dm-3. An increase in the initial metal concentration increases the sorption capacity. The sorption data of investigated metal ions are fitted to Langmuir, Freundlich and Temkin isotherm models. Langmuir model best fitted the equilibrium data (r2 > 0.99. Maximal sorption capacities of LVB for Pb(II, Cd(II and Zn(II at 25.0±0.5°C were 0.130, 0.103 and 0.098 mM g-1, respectively. The desorption experiments showed that the LVB could be reused for six cycles with a minimum loss of the initial sorption capacity.

An Investigation of the Mechanism Underlying Teacher Aggression: Testing I[superscript 3] Theory and the General Aggression Model

Science.gov (United States)

Montuoro, Paul; Mainhard, Tim

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 follows I[superscript 3] theory or General Aggression…

Finite size effects on the experimental observables of the Glauber model: a theoretical and experimental investigation

Science.gov (United States)

Vindigni, A.; Bogani, L.; Gatteschi, D.; Sessoli, R.; Rettori, A.; Novak, M. A.

2004-05-01

We investigate the relaxation time, τ, of a dilute Glauber kinetic Ising chain obtained by ac susceptibility and SQUID magnetometry on a Co(II)-organic radical Ising 1D ferrimagnet doped with Zn(II). Theoretically we predicted a crossover in the temperature-dependence of τ, when the average segment is of the same order of the correlation length. Comparing the experimental results with theory we conclude that in the investigted temperature range the correlation length exceeds the finite length also in the pure sample.

Alternative basis for the theory of complex spectra II

International Nuclear Information System (INIS)

Harter, W.G.; Patterson, C.W.

1975-01-01

The atomic angular factor calculation methods are simplified and extended to include a treatment of spin-orbit operators and multiple shell configurations (II'...) sup(n). A tableau formula is given for the matrix between slater states and states of definite total spin

Electron paramagnetic resonance and density-functional theory studies of Cu(II)-bis(oxamato) complexes.

Science.gov (United States)

Bräuer, Björn; Weigend, Florian; Fittipaldi, Maria; Gatteschi, Dante; Reijerse, Edward J; Guerri, Annalisa; Ciattini, Samuele; Salvan, Georgeta; Rüffer, Tobias

2008-08-04

In this work we present the investigation of the influence of electronic and structural variations induced by varying the N,N'-bridge on the magnetic properties of Cu(II)- bis(oxamato) complexes. For this study the complexes [Cu(opba)] (2-) ( 1, opba = o-phenylene- bis(oxamato)), [Cu(nabo)] (2-) ( 2, nabo = 2,3-naphthalene- bis(oxamato)), [Cu(acbo)] (2-) ( 3, acbo = 2,3-anthrachinone- bis(oxamato)), [Cu(pba)] (2-) ( 4, pba = propylene- bis(oxamato)), [Cu(obbo)] (2-) ( 5, obbo = o-benzyl- bis(oxamato)), and [Cu(npbo)] (2-) ( 6, npbo = 1,8-naphthalene- bis(oxamato)), and the respective structurally isomorphic Ni(II) complexes ( 8- 13) have been prepared as ( (n)Bu 4N) (+) salts. The new complex ( (n)Bu 4N) 2[Cu(R-bnbo)].2H 2O ( 7, R-bnbo = (R)-1,1'-binaphthalene-2,2'- bis(oxamato)) was synthesized and is the first chiral complex in the series of Cu(II)-bis(oxamato) complexes. The molecular structure of 7 has been determined by single crystal X-ray analysis. The Cu(II) ions of the complexes 1- 7 are eta (4)(kappa (2) N, kappa (2) O) coordinated with a more or less distorted square planar geometry for 1- 6 and a distorted tetrahedral geometry for 7. Using pulsed Electron Nuclear Double Resonance on complex 6, detailed information about the relative orientation of the hyperfine ( A) and nuclear quadrupole tensors ( Q) of the coordinating nitrogens with respect to the g tensor were obtained. Electron Paramagnetic Resonance studies in the X, Q, and W-band at variable temperatures were carried out to extract g and A values of N ligands and Cu ion for 1- 7. The hyperfine values were interpreted in terms of spin population on the corresponding atoms. The obtained trends of the spin population for the monomeric building blocks were shown to correlate to the trends obtained in the dependence of the exchange interaction of the corresponding trinuclear complexes on their geometry.

Competitive adsorption of copper(II), cadmium(II), lead(II) and zinc(II) onto basic oxygen furnace slag

International Nuclear Information System (INIS)

Xue Yongjie; Hou Haobo; Zhu Shujing

2009-01-01

Polluted and contaminated water can often contain more than one heavy metal species. It is possible that the behavior of a particular metal species in a solution system will be affected by the presence of other metals. In this study, we have investigated the adsorption of Cd(II), Cu(II), Pb(II), and Zn(II) onto basic oxygen furnace slag (BOF slag) in single- and multi-element solution systems as a function of pH and concentration, in a background solution of 0.01 M NaNO 3 . In adsorption edge experiments, the pH was varied from 2.0 to 13.0 with total metal concentration 0.84 mM in the single element system and 0.21 mM each of Cd(II), Cu(II), Pb(II), and Zn(II) in the multi-element system. The value of pH 50 (the pH at which 50% adsorption occurs) was found to follow the sequence Zn > Cu > Pb > Cd in single-element systems, but Pb > Cu > Zn > Cd in the multi-element system. Adsorption isotherms at pH 6.0 in the multi-element systems showed that there is competition among various metals for adsorption sites on BOF slag. The adsorption and potentiometric titrations data for various slag-metal systems were modeled using an extended constant-capacitance surface complexation model that assumed an ion-exchange process below pH 6.5 and the formation of inner-sphere surface complexes at higher pH. Inner-sphere complexation was more dominant for the Cu(II), Pb(II) and Zn(II) systems

Competitive adsorption of copper(II), cadmium(II), lead(II) and zinc(II) onto basic oxygen furnace slag

Energy Technology Data Exchange (ETDEWEB)

Xue Yongjie [School of Resource and Environment Science, Wuhan University, Hubei, Wuhan (China); Wuhan Kaidi Electric Power Environmental Protection Co. Ltd., Hubei, Wuhan (China)], E-mail: xueyj@mail.whut.edu.cn; Hou Haobo; Zhu Shujing [School of Resource and Environment Science, Wuhan University, Hubei, Wuhan (China)

2009-02-15

Polluted and contaminated water can often contain more than one heavy metal species. It is possible that the behavior of a particular metal species in a solution system will be affected by the presence of other metals. In this study, we have investigated the adsorption of Cd(II), Cu(II), Pb(II), and Zn(II) onto basic oxygen furnace slag (BOF slag) in single- and multi-element solution systems as a function of pH and concentration, in a background solution of 0.01 M NaNO{sub 3}. In adsorption edge experiments, the pH was varied from 2.0 to 13.0 with total metal concentration 0.84 mM in the single element system and 0.21 mM each of Cd(II), Cu(II), Pb(II), and Zn(II) in the multi-element system. The value of pH{sub 50} (the pH at which 50% adsorption occurs) was found to follow the sequence Zn > Cu > Pb > Cd in single-element systems, but Pb > Cu > Zn > Cd in the multi-element system. Adsorption isotherms at pH 6.0 in the multi-element systems showed that there is competition among various metals for adsorption sites on BOF slag. The adsorption and potentiometric titrations data for various slag-metal systems were modeled using an extended constant-capacitance surface complexation model that assumed an ion-exchange process below pH 6.5 and the formation of inner-sphere surface complexes at higher pH. Inner-sphere complexation was more dominant for the Cu(II), Pb(II) and Zn(II) systems.

Competitive adsorption of copper(II), cadmium(II), lead(II) and zinc(II) onto basic oxygen furnace slag.

Science.gov (United States)

Xue, Yongjie; Hou, Haobo; Zhu, Shujing

2009-02-15

Polluted and contaminated water can often contain more than one heavy metal species. It is possible that the behavior of a particular metal species in a solution system will be affected by the presence of other metals. In this study, we have investigated the adsorption of Cd(II), Cu(II), Pb(II), and Zn(II) onto basic oxygen furnace slag (BOF slag) in single- and multi-element solution systems as a function of pH and concentration, in a background solution of 0.01M NaNO(3). In adsorption edge experiments, the pH was varied from 2.0 to 13.0 with total metal concentration 0.84mM in the single element system and 0.21mM each of Cd(II), Cu(II), Pb(II), and Zn(II) in the multi-element system. The value of pH(50) (the pH at which 50% adsorption occurs) was found to follow the sequence Zn>Cu>Pb>Cd in single-element systems, but Pb>Cu>Zn>Cd in the multi-element system. Adsorption isotherms at pH 6.0 in the multi-element systems showed that there is competition among various metals for adsorption sites on BOF slag. The adsorption and potentiometric titrations data for various slag-metal systems were modeled using an extended constant-capacitance surface complexation model that assumed an ion-exchange process below pH 6.5 and the formation of inner-sphere surface complexes at higher pH. Inner-sphere complexation was more dominant for the Cu(II), Pb(II) and Zn(II) systems.

Iron(II) porphyrins induced conversion of nitrite into nitric oxide: A computational study.

Science.gov (United States)

Zhang, Ting Ting; Liu, Yong Dong; Zhong, Ru Gang

2015-09-01

Nitrite reduction to nitric oxide by heme proteins was reported as a protective mechanism to hypoxic injury in mammalian physiology. In this study, the pathways of nitrite reduction to nitric oxide mediated by iron(II) porphyrin (P) complexes, which were generally recognized as models for heme proteins, were investigated by using density functional theory (DFT). In view of two type isomers of combination of nitrite and Fe(II)(P), N-nitro- and O-nitrito-Fe(II)-porphyrin complexes, and two binding sites of proton to the different O atoms of nitrite moiety, four main pathways for the conversion of nitrite into nitric oxide mediated by iron(II) porphyrins were proposed. The results indicate that the pathway of N-bound Fe(II)(P)(NO2) isomer into Fe(III)(P)(NO) and water is similar to that of O-bound isomer into nitric oxide and Fe(III)(P)(OH) in both thermodynamical and dynamical aspects. Based on the initial computational studies of five-coordinate nitrite complexes, the conversion of nitrite into NO mediated by Fe(II)(P)(L) complexes with 14 kinds of proximal ligands was also investigated. Generally, the same conclusion that the pathways of N-bound isomers are similar to those of O-bound isomer was obtained for iron(II) porphyrin with ligands. Different effects of ligands on the reduction reactions were also found. It is notable that the negative proximal ligands can improve reactive abilities of N-nitro-iron(II) porphyrins in the conversion of nitrite into nitric oxide compared to neutral ligands. The findings will be helpful to expand our understanding of the mechanism of nitrite reduction to nitric oxide by iron(II) porphyrins. Copyright © 2015 Elsevier Inc. All rights reserved.

A gauge quantum field theory of confined quarks and gluons

International Nuclear Information System (INIS)

Voelkel, A.H.

1983-01-01

A SU(3)-gauge quantum field theory with a quark triplet, an antiquark triplet and a self-conjugate gluon octet as basic fields is investigated. In virtue of a non trivial coupling between the representation of the translation group and the SU(3)-colour charge of the basic fields it is proved: (i) The basic quark, antiquark and gluon fields are confined. (ii) Every statevector of the physical Hilbert space is a SU(3)-colour singlet state. (iii) Poincare invariance holds in the physical Hilbert space. (orig.)

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.

Solid Phase Extraction of Trace Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) Ions in Beverages on Functionalized Polymer Microspheres Prior to Flame Atomic Absorption Spectrometric Determinations.

Science.gov (United States)

Berber, Hale; Alpdogan, Güzin

2017-01-01

In this study, poly(glycidyl methacrylate-methyl methacrylate-divinylbenzene) was synthesized in the form of microspheres, and then functionalized by 2-aminobenzothiazole ligand. The sorption properties of these functionalized microspheres were investigated for separation, preconcentration and determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions using flame atomic absorption spectrometry. The optimum pH values for quantitative sorption were 2 - 4, 5 - 8, 6 - 8, 4 - 6, 2 - 6 and 2 - 3 for Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II), respectively, and also the highest sorption capacity of the functionalized microspheres was found to be for Cu(II) with the value of 1.87 mmol g -1 . The detection limits (3σ; N = 6) obtained for the studied metals in the optimal conditions were observed in the range of 0.26 - 2.20 μg L -1 . The proposed method was successfully applied to different beverage samples for the determination of Al(III), Fe(II), Co(II), Cu(II), Cd(II) and Pb(II) ions, with the relative standard deviation of <3.7%.

Markov traces and II1 factors in conformal field theory

International Nuclear Information System (INIS)

Boer, J. de; Goeree, J.

1991-01-01

Using the duality equations of Moore and Seiberg we define for every primary field in a Rational Conformal Field Theory a proper Markov trace and hence a knot invariant. Next we define two nested algebras and show, using results of Ocneanu, how the position of the smaller algebra in the larger one reproduces part of the duality data. A new method for constructing Rational Conformal Field Theories is proposed. (orig.)

Binding of Mn(II) ions to lecithin bilayers as determined by ESR and NMR investigations

International Nuclear Information System (INIS)

Sabatini, G.; Tiezzi, E.; Valensin, G.

1983-01-01

The Mn(II)-lecithin system was investigated by means of paramagnetic relaxation studies. Unsonicated and sonicated aqueous dispersions were considered at various temperatures and pH values. Information was derived from both the frequency dependence of the ESR line shape and the paramagnetic contributions to the water proton relaxation rates. A dynamic equilibrium was suggested, by taking into account the role of the through-water cation binding in the metal-lipid interaction

Basic Exchange Rate Theories

NARCIS (Netherlands)

J.G.M. van Marrewijk (Charles)

2005-01-01

textabstractThis four-chapter overview of basic exchange rate theories discusses (i) the elasticity and absorption approach, (ii) the (long-run) implications of the monetary approach, (iii) the short-run effects of monetary and fiscal policy under various economic conditions, and (iv) the transition

Ab Initio investigation of chloroaqualead (II) complexes as possible corrosion products in Super Critical Water Cooled Reactor (SCWR)

Energy Technology Data Exchange (ETDEWEB)

Anzelj, D.; Pye, C.C., E-mail: diki1979@hotmail.com, E-mail: cory.pye@smu.ca [Saint Mary' s University, Halifax, NS (Canada)

2015-07-01

One of the undesirable processes hindering development of Generation IV SCWR is the possibility of corrosion of construction material. Formation of corrosion products such as metal-ligand complexes is poorly understood both experimentally and computationally. It is essential to predict and control its water chemistry to ensure sustainability of SCWR. Pressurized and heated solutions are challenging for experimental research; computational method becomes an important research tool. A series of ab initio calculations of chloroaqualead (II) complexes have been performed at HF, MP2 and B3LYP levels of theory with CEP-121G, LANL2DZ, SDD basis sets for Pb and 6-31G*, 6-31+G*, 6-311+G* for water. (author)

Ab Initio investigation of chloroaqualead (II) complexes as possible corrosion products in Super Critical Water Cooled Reactor (SCWR)

International Nuclear Information System (INIS)

Anzelj, D.; Pye, C.C.

2015-01-01

One of the undesirable processes hindering development of Generation IV SCWR is the possibility of corrosion of construction material. Formation of corrosion products such as metal-ligand complexes is poorly understood both experimentally and computationally. It is essential to predict and control its water chemistry to ensure sustainability of SCWR. Pressurized and heated solutions are challenging for experimental research; computational method becomes an important research tool. A series of ab initio calculations of chloroaqualead (II) complexes have been performed at HF, MP2 and B3LYP levels of theory with CEP-121G, LANL2DZ, SDD basis sets for Pb and 6-31G*, 6-31+G*, 6-311+G* for water. (author)

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.

[Investigations in dynamics of gauge theories in theoretical particle physics

International Nuclear Information System (INIS)

1993-01-01

The major theme of the theoretical physics research conducted under DOE support over the past several years has been within the rubric of the standard model, and concerned the interplay between symmetries and dynamics. The research was thus carried out mostly in the context of gauge field theories, and usually in the presence of chiral fermions. Dynamical symmetry breaking was examined both from the point of view of perturbation theory, as well as from non-perturbative techniques associated with certain characteristic features of specific theories. Among the topics of research were: the implications of abelian and non-abelian anomalies on the spectrum and possible dynamical symmetry breaking in any theory, topological and conformal properties of quantum fields in two and higher dimensions, the breaking of global chiral symmetries by vector-like gauge theories such as QCD, the phenomenological implications of a strongly interacting Higgs sector in the standard model, and the application of soliton ideas to the physics to be explored at the SSC

Set theory and physics

Energy Technology Data Exchange (ETDEWEB)

Svozil, K. [Univ. of Technology, Vienna (Austria)

1995-11-01

Inasmuch as physical theories are formalizable, set theory provides a framework for theoretical physics. Four speculations about the relevance of set theoretical modeling for physics are presented: the role of transcendental set theory (i) in chaos theory, (ii) for paradoxical decompositions of solid three-dimensional objects, (iii) in the theory of effective computability (Church-Turing thesis) related to the possible {open_quotes}solution of supertasks,{close_quotes} and (iv) for weak solutions. Several approaches to set theory and their advantages and disadvantages for physical applications are discussed: Cantorian {open_quotes}naive{close_quotes} (i.e., nonaxiomatic) set theory, contructivism, and operationalism. In the author`s opinion, an attitude, of {open_quotes}suspended attention{close_quotes} (a term borrowed from psychoanalysis) seems most promising for progress. Physical and set theoretical entities must be operationalized wherever possible. At the same time, physicists should be open to {open_quotes}bizarre{close_quotes} or {open_quotes}mindboggling{close_quotes} new formalisms, which need not be operationalizable or testable at the time of their creation, but which may successfully lead to novel fields of phenomenology and technology.

Wilsonian effective action of superstring theory

Energy Technology Data Exchange (ETDEWEB)

Sen, Ashoke [Harish-Chandra Research Institute,Chhatnag Road, Jhusi, Allahabad 211019 (India); Homi Bhabha National Institute,Training School Complex, Anushakti Nagar, Mumbai 400085 (India)

2017-01-25

By integrating out the heavy fields in type II or heterotic string field theory one can construct the effective action for the light fields. This effective theory inherits all the algebraic structures of the parent theory and the effective action automatically satisfies the Batalin-Vilkovisky quantum master equation. This theory is manifestly ultraviolet finite, has only light fields as its explicit degrees of freedom, and the Feynman diagrams of this theory reproduce the exact scattering amplitudes of light states in string theory to any arbitrary order in perturbation theory. Furthermore in this theory the degrees of freedom of light fields above certain energy scale are also implicitly integrated out. This energy scale is determined by a particular parameter labelling a family of equivalent actions, and can be made arbitrarily low, leading to the interpretation of the effective action as the Wilsonian effective action.

Diagnostic Problem-Solving Process in Professional Contexts: Theory and Empirical Investigation in the Context of Car Mechatronics Using Computer-Generated Log-Files

Science.gov (United States)

Abele, Stephan

2018-01-01

This article deals with a theory-based investigation of the diagnostic problem-solving process in professional contexts. To begin with, a theory of the diagnostic problem-solving process was developed drawing on findings from different professional contexts. The theory distinguishes between four sub-processes of the diagnostic problem-solving…

Time dependent-density functional theory (TD-DFT) and experimental studies of UV-Visible spectra and cyclic voltammetry for Cu(II) complex with Et2DTC

Science.gov (United States)

Valle, Eliana Maira A.; Maltarollo, Vinicius Gonçalves; Almeida, Michell O.; Honorio, Kathia Maria; dos Santos, Mauro Coelho; Cerchiaro, Giselle

2018-04-01

In this work, we studied the complexation mode between copper(II) ion and the specific ligand investigated as carriers of metals though biological membranes, diethyldithiocarbamate (Et2DTC). It is important to understand how this occurs because it is an important intracellular chelator with potential therapeutic applications. Theoretical and experimental UV visible studies were performed to investigate the complexation mode between copper and the ligand. Electrochemical studies were also performed to complement the spectroscopic analyses. According to the theoretical calculations, using TD-DFT (Time dependent density functional theory), with B3LYP functional and DGDVZP basis set, implemented in Gaussian 03 package, it was observed that the formation of the complex [Cu(Et2DTC)2] is favorable with higher electron density over the sulfur atoms of the ligand. UV/Vis spectra have a charge transfer band at 450 nm, with the DMSO-d6 band shift from 800 to 650 nm. The electrochemical experiments showed the formation of a new redox process, referring to the complex, where the reduction peak potential of copper is displaced to less positive region. Therefore, the results obtained from this study give important insights on possible mechanisms involved in several biological processes related to the studied system.

Problems of linear electron (polaron) transport theory in semiconductors

CERN Document Server

Klinger, M I

1979-01-01

Problems of Linear Electron (Polaron) Transport Theory in Semiconductors summarizes and discusses the development of areas in electron transport theory in semiconductors, with emphasis on the fundamental aspects of the theory and the essential physical nature of the transport processes. The book is organized into three parts. Part I focuses on some general topics in the theory of transport phenomena: the general dynamical theory of linear transport in dissipative systems (Kubo formulae) and the phenomenological theory. Part II deals with the theory of polaron transport in a crystalline semicon

Investigating Learner Attitudes toward E-Books as Learning Tools: Based on the Activity Theory Approach

Science.gov (United States)

Liaw, Shu-Sheng; Huang, Hsiu-Mei

2016-01-01

This paper investigates the use of e-books as learning tools in terms of learner satisfaction, usefulness, behavioral intention, and learning effectiveness. Based on the activity theory approach, this research develops a research model to understand learner attitudes toward e-books in two physical sizes: 10? and 7?. Results suggest that screen…

Rheology v.2 theory and applications

CERN Document Server

Eirich, Frederick

1958-01-01

Rheology: Theory and Applications, Volume II deals with the specific rheological subjects, such as deformational behavior in relation to the classic subjects and topics of rheology. This volume is divided into 13 chapters. Considerable chapters are devoted to the theory and aspects of viscoelastic and relaxation phenomena, as well as the applied theory concerning substances related to these phenomena, including elastomers, gelatins, and fibers. Other chapters cover the general principles of geological deformations derived from the study of less """"immobile"""" objects. The remaining chapt

Experimental and Theoretical Investigations on Agglomeration of Magnetic Colloidal Particles in Magnetic Fluids

Science.gov (United States)

Taketomi, Susamu; Takahashi, Hiromasa; Inaba, Nobuyuki; Miyajima, Hideki

1991-05-01

Macro-clusters formation of the magnetic colloidal particles in magnetic fluids is investigated. Experiments of an optical microscope observation of the macro-clusters formation and of anomalous light scattering by the magnetic fluid are reported. Looking upon the anomalous light scattering of the magnetic fluid as a kind of critical opalescence and using Debye’s opalescence theory, we derive a thermodynamical instability theory of the colloidal particles’ dispersion. Relations among the instability theory of Cebers, that of Sano and Doi, and ours are discussed. An interaction energy among the colloidal particles is evaluated from the light scattering experiment. Similarities among the macro-cluster formation, spinodal decomposition of precipitation-type magnetic alloys, and flux-line lattice formation in type-II superconductors are discussed.

Synthesis, characterization, spectroscopic and theoretical studies of new zinc(II), copper(II) and nickel(II) complexes based on imine ligand containing 2-aminothiophenol moiety

Science.gov (United States)

Shafaatian, Bita; Mousavi, S. Sedighe; Afshari, Sadegh

2016-11-01

New dimer complexes of zinc(II), copper(II) and nickel(II) were synthesized using the Schiff base ligand which was formed by the condensation of 2-aminothiophenol and 2-hydroxy-5-methyl benzaldehyde. This tridentate Schiff base ligand was coordinated to the metal ions through the NSO donor atoms. In order to prevent the oxidation of the thiole group during the formation of Schiff base and its complexes, all of the reactions were carried out under an inert atmosphere of argon. The X-ray structure of the Schiff base ligand showed that in the crystalline form the SH groups were oxidized to produce a disulfide Schiff base as a new double Schiff base ligand. The molar conductivity values of the complexes in dichloromethane implied the presence of non-electrolyte species. The fluorescence properties of the Schiff base ligand and its complexes were also studied in dichloromethane. The products were characterized by FT-IR, 1H NMR, UV/Vis spectroscopies, elemental analysis, and conductometry. The crystal structure of the double Schiff base was determined by single crystal X-ray diffraction. Furthermore, the density functional theory (DFT) calculations were performed at the B3LYP/6-31G(d,p) level of theory for the determination of the optimized structures of Schiff base complexes.

Quantum chemical calculations and experimental investigations on 2-aminobenzoic acid-cyclodiphosph(V)azane derivative and its homo-binuclear Cu(II) complex

Science.gov (United States)

El-Gogary, Tarek M.; Alaghaz, Abdel-Nasser M. A.; Ammar, Reda A. A.

2012-03-01

A novel 2-aminobenzoic acid-cyclodiphosph(V)azane ligand H4L and its homo-binuclear Cu(II) complex of the type [Cu2L(H2O)2].2.5 H2O in which L is 1,3-di(-o-pyridyl)-2,4-(dioxo)-2',4'-bis-(2-iminobenzoic acid) cyclodiphosph(V)azane, were synthesized and characterized by different physical techniques. Infrared spectra of the complex indicate deprotonation and coordination of the imine NH and carboxyl COOH groups. It also confirms that nitrogen atom of the pyridine ring contribute to the complexation. Electronic spectra and magnetic susceptibility measurements reveal square-planar geometry for the Cu(II) complex. The elemental analyses and thermogravimetric results have justified the [Cu2L(H2O)2]·2.5H2O composition of the complex. Quantum chemical calculations were utilized to explore the electronic structure and stability of the H4L as well as the binuclear Cu(II) complex. Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of H4L and its binuclear Cu(II) complex. Different tautomers and geometrical isomers of the ligand were optimized at the ab initio DFT level. Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra.

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

International Nuclear Information System (INIS)

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 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 2 -2 (L = mida, eida) in aqueous solution by total lineshape analysis of the proton spectrum at 500 MHz

Updating the mitochondrial free radical theory of aging: an integrated view, key aspects, and confounding concepts.

Science.gov (United States)

Barja, Gustavo

2013-10-20

An updated version of the mitochondrial free radical theory of aging (MFRTA) and longevity is reviewed. Key aspects of the theory are emphasized. Another main focus concerns common misconceptions that can mislead investigators from other specialties, even to wrongly discard the theory. Those different issues include (i) the main reactive oxygen species (ROS)-generating site in the respiratory chain in relation to aging and longevity: complex I; (ii) the close vicinity or even contact between that site and the mitochondrial DNA, in relation to the lack of local efficacy of antioxidants and to sub-cellular compartmentation; (iii) the relationship between mitochondrial ROS production and oxygen consumption; (iv) recent criticisms on the MFRTA; (v) the widespread assumption that ROS are simple "by-products" of the mitochondrial respiratory chain; (vi) the unnecessary postulation of "vicious cycle" hypotheses of mitochondrial ROS generation which are not central to the free radical theory of aging; and (vii) the role of DNA repair concerning endogenous versus exogenous damage. After considering the large body of data already available, two general characteristics responsible for the high maintenance degree of long-lived animals emerge: (i) a low generation rate of endogenous damage: and (ii) the possession of tissue macromolecules that are highly resistant to oxidative modification.

Radiative parameters for some transitions in Cu(II) and Ag(II) spectrum

International Nuclear Information System (INIS)

Biemont, E.; Blagoev, K.; Campos, J.; Mayo, R.; Malcheva, G.; Ortiz, M.; Quinet, P.

2005-01-01

Radiative parameters for transitions depopulating the levels belonging to the 3d 8 4s 2 configuration of Cu(II) and 4d 9 6s and 4d 9 5d configurations of Ag(II) have been obtained both theoretically and experimentally. On the experimental side, a laser-produced plasma was used as a source of Cu(II) and Ag(II) spectra. The light emitted by the plasma was focused on the input slit of a grating monochromator coupled with a time-resolved optical multichannel analyzer system. Spectral response calibration of the experimental system was made using a deuterium lamp in the wavelength range extending from 200 to 400-bar nm, and a standard tungsten lamp in the range from 350 to 600-bar nm. The transition probabilities were obtained using measured branching fractions and available radiative lifetimes of the corresponding states. On the theoretical side, a relativistic Hartree-Fock (HFR) approach, including core-polarization effects, has been used for the calculations. A reasonable agreement theory-experiment has been observed

Investigation of the explosion hazards of hydrogen sulphide. Phase II

International Nuclear Information System (INIS)

Moen, I.O.

1986-01-01

The results of Phase II of an investigation directed towards quantifying the explosive hazards of hydrogen sulphide in air are described. This second and final phase is focussed on flame acceleration until detonation in obstacle environments simulating a heavy water plant. The results of previous experimental tests, both small and large scale, are compiled and summarized and the results of a series of flame acceleration tests are reported. These tests were performed in order to assess the potential for damaging explosions in simulated industrial environments with repeated obstacles. The experimented apparatus consisted of a channel 1.8 m x 1.8 m in cross-section and 15.5 m long. Two obstacle configurations were tested, corresponding to 500 mm or 220 mm diameter tubes mounted across the channel at regular intervals. Tests were performed with acetylene, propane and hydrogen sulphide fuels. The results of numerical simulation are also reported and compared with the observed results. Scaling predictions are also made. The key results are summarized in the main text, and detailed reports covering the various aspects are included in three annexes

Investigation of the explosion hazards of hydrogen sulphide. (Phase II)

International Nuclear Information System (INIS)

Moen, I.O.

1986-01-01

The results of Phase II of an investigation directed towards quantifying the explosive hazards of hydrogen sulphide in air are described. This second and final phase is focussed on flame acceleration until detonation in obstacle environments simulating a heavy water plant. The results of previous experimental tests, both small and large scale, are compiled and summarized and the results of a series of flame acceleration tests are reported. These tests were performed in order to assess the potential for damaging explosions in simulated industrial environments with repeated obstacles. The experimented apparatus consisted of a channel 1.8 m x 1.8 m in cross-section and 15.5 m long. Two obstacle configurations were tested, corresponding to 500 mm or 220 mm diameter tubes mounted across the channel at regular intervals. Tests were performed with acetylene, propane and hydrogen sulphide fuels. The results of numerical simulation are also reported and compared with the observed results. Scaling predictions are also made. The key results are summarized in the main text, and detailed reports covering the various aspects are included in three annexes

Spectroscopic investigation of new water soluble Mn(II)(2) and Mg(II)(2) complexes for the substrate binding models of xylose/glucose isomerases.

Science.gov (United States)

Patra, Ayan; Bera, Manindranath

2014-01-30

In methanol, the reaction of stoichiometric amounts of Mn(OAc)(2)·4H(2)O and the ligand H(3)hpnbpda [H(3)hpnbpda=N,N'-bis(2-pyridylmethyl)-2-hydroxy-1,3-propanediamine-N,N'-diacetic acid] in the presence of NaOH, afforded a new water soluble dinuclear manganese(II) complex, [Mn2(hpnbpda)(μ-OAc)] (1). Similarly, the reaction of Mg(OAc)(2)·4H(2)O and the ligand H3hpnbpda in the presence of NaOH, in methanol, yielded a new water soluble dinuclear magnesium(II) complex, [Mg2(hpnbpda)(μ-OAc)(H2O)2] (2). DFT calculations have been performed for the structural optimization of complexes 1 and 2. The DFT optimized structure of complex 1 shows that two manganese(II) centers are in a distorted square pyramidal geometry, whereas the DFT optimized structure of complex 2 reveals that two magnesium(II) centers adopt a six-coordinate distorted octahedral geometry. To understand the mode of substrate binding and the mechanistic details of the active site metals in xylose/glucose isomerases (XGI), we have investigated the binding interactions of biologically important monosaccharides d-glucose and d-xylose with complexes 1 and 2, in aqueous alkaline solution by a combined approach of FTIR, UV-vis, fluorescence, and (13)C NMR spectroscopic techniques. Fluorescence spectra show the binding-induced gradual decrease in emission of complexes 1 and 2 accompanied by a significant blue shift upon increasing the concentration of sugar substrates. The binding modes of d-glucose and d-xylose with complex 2 are indicated by their characteristic coordination induced shift (CIS) values in (13)C NMR spectra for C1 and C2 carbon atoms. Copyright © 2013 Elsevier Ltd. All rights reserved.

Massive deformations of Type IIA theory within double field theory

Science.gov (United States)

Çatal-Özer, Aybike

2018-02-01

We obtain massive deformations of Type IIA supergravity theory through duality twisted reductions of Double Field Theory (DFT) of massless Type II strings. The mass deformation is induced through the reduction of the DFT of the RR sector. Such reductions are determined by a twist element belonging to Spin+(10, 10), which is the duality group of the DFT of the RR sector. We determine the form of the twists and give particular examples of twists matrices, for which a massive deformation of Type IIA theory can be obtained. In one of the cases, requirement of gauge invariance of the RR sector implies that the dilaton field must pick up a linear dependence on one of the dual coordinates. In another case, the choice of the twist matrix violates the weak and the strong constraints explicitly in the internal doubled space.

Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation

Directory of Open Access Journals (Sweden)

Osman I. Osman

2014-06-01

Full Text Available MP2, DFT and CCSD methods with 6-311++G** and aug-cc-pvdz basis sets have been used to probe the structural changes and relative energies of E-prop-2-ynylideneamine (I, Z-prop-2-ynylideneamine (II, prop-1,2-diene-1-imine (III and vinyl cyanide (IV. The energy near-equivalence and provenance of preference of isomers and tautomers were investigated by NBO calculations using HF and B3LYP methods with 6-311++G** and aug-cc-pvdz basis sets. All substrates have Cs symmetry. The optimized geometries were found to be mainly theoretical method dependent. All elected levels of theory have computed I/II total energy of isomerization (ΔE of 1.707 to 3.707 kJ/mol in favour of II at 298.15 K. MP2 and CCSD methods have indicated clearly the preference of II over III; while the B3LYP functional predicted nearly similar total energies. All tested levels of theory yielded a global II/IV tautomerization total energy (ΔE of 137.3–148.4 kJ/mol in support of IV at 298.15 K. The negative values of ΔS indicated that IV is favoured at low temperature. At high temperature, a reverse tautomerization becomes spontaneous and II is preferred. The existence of II in space was debated through the interpretation and analysis of the thermodynamic and kinetic studies of this tautomerization reaction and the presence of similar compounds in the Interstellar Medium (ISM.

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

Cobalt(III), nickel(II) and ruthenium(II) complexes of 1,10 ...

Indian Academy of Sciences (India)

Co(II) and Ru(II) complexes investigated in this study effect photocleavage of the supercoiled ... DNA is related to their utility in the design and development of synthetic restriction ..... ∗Quasi-reversible/irreversible (electrochemical behaviour of ...

Magneto-structural correlations in a family of Fe(II)Re(IV)(CN)2 single-chain magnets: density functional theory and ab initio calculations.

Science.gov (United States)

Zhang, Yi-Quan; Luo, Cheng-Lin; Wu, Xin-Bao; Wang, Bing-Wu; Gao, Song

2014-04-07

Until now, the expressions of the anisotropic energy barriers Δξ and ΔA, using the uniaxial magnetic anisotropy D, the intrachain coupling strength J, and the high-spin ground state S for single-chain magnets (SCMs) in the intermediate region between the Ising and the Heisenberg limits, were unknown. To explore this relationship, we used density functional theory and ab initio methods to obtain expressions of Δξ and ΔA in terms of D, J, and S of six R4Fe(II)-Re(IV)Cl4(CN)2 (R = diethylformamide (1), dibutylformamide (2), dimethylformamide (3), dimethylbutyramide (4), dimethylpropionamide (5), and diethylacetamide (6)) SCMs in the intermediate region. The ΔA value for compounds 1-3 was very similar to the magnetic anisotropic energy of a single Fe(II), while the value of Δξ was predicted using the exchange interaction of Fe(II) with the neighboring Re(IV), which could be expressed as 2JSReSFe. Similar to compounds 1-3, the anisotropy energy barrier ΔA of compounds 4 and 5 was also equal to (Di - Ei)SFe(2), but the correlation energy Δξ was closely equal to 2JSReSFe(cos 98.4 - cos 180) due to the reversal of the spins on the opposite Fe(II). For compound 6, one unit cell of Re(IV)Fe(II) was regarded as a domain wall since it had two different Re(IV)-Fe(II) couplings. Thus, the Δξ of compound 6 was expressed as 4J″SRe1Fe1SRe2Fe2, where J″ was the coupling constant of the neighboring unit cells of Re1Fe1 and Re2Fe2, and ΔA was equal to the anisotropic energy barrier of one domain wall given by DRe1Fe1(S(2)Re1Fe1 - 1/4).

On novel string theories from 4d gauge theories

Directory of Open Access Journals (Sweden)

Kiritsis Elias

2014-04-01

Full Text Available We investigate strings theories as defined from four dimensional gauge theories. It is argued that novel (superstring theories exist up to 26 dimensions. Some of them may support weakly curved geometries. A proposal is outlined to link their local conformal invariance to the dynamics of the bulk string theory.

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

Iodine capture by Hofmann-type clathrate Ni(II)(pz)[Ni(II)(CN)_4

International Nuclear Information System (INIS)

Massasso, Giovanni; Long, Jerome; Haines, Julien; Devautour-Vinot, Sabine; Maurin, Guillaume; Larionova, Joulia; Guerin, Christian; Guari, Yannick; Grandjean, Agnes; Onida, Barbara; Donnadieu, Bruno

2014-01-01

The thermally stable Hofmann-type clathrate framework Ni(II)(pz)[Ni(II)(CN)_4] (pz = pyrazine) was investigated for the efficient and reversible sorption of iodine (I_2) in the gaseous phase and in solution with a maximum adsorption capacity of 1 mol of I_2 per 1 mol of Ni(II)pz)[Ni(II)(CN)_4] in solution. (authors)

Kinetic theory of nonlinear transport phenomena in complex plasmas

International Nuclear Information System (INIS)

Mishra, S. K.; Sodha, M. S.

2013-01-01

In contrast to the prevalent use of the phenomenological theory of transport phenomena, a number of transport properties of complex plasmas have been evaluated by using appropriate expressions, available from the kinetic theory, which are based on Boltzmann's transfer equation; in particular, the energy dependence of the electron collision frequency has been taken into account. Following the recent trend, the number and energy balance of all the constituents of the complex plasma and the charge balance on the particles is accounted for; the Ohmic loss has also been included in the energy balance of the electrons. The charging kinetics for the complex plasma comprising of uniformly dispersed dust particles, characterized by (i) uniform size and (ii) the Mathis, Rumpl, and Nordsieck power law of size distribution has been developed. Using appropriate expressions for the transport parameters based on the kinetic theory, the system of equations has been solved to investigate the parametric dependence of the complex plasma transport properties on the applied electric field and other plasma parameters; the results are graphically illustrated.

Sequential double excitations from linear-response time-dependent density functional theory

Energy Technology Data Exchange (ETDEWEB)

Mosquera, Martín A.; Ratner, Mark A.; Schatz, George C., E-mail: g-schatz@northwestern.edu [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chen, Lin X. [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States); Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

2016-05-28

Traditional UV/vis and X-ray spectroscopies focus mainly on the study of excitations starting exclusively from electronic ground states. However there are many experiments where transitions from excited states, both absorption and emission, are probed. In this work we develop a formalism based on linear-response time-dependent density functional theory to investigate spectroscopic properties of excited states. We apply our model to study the excited-state absorption of a diplatinum(II) complex under X-rays, and transient vis/UV absorption of pyrene and azobenzene.

Investigation of Pb(II Removal from Synthetic Wastewater by Using Azolla Filiculoides Biomass

Directory of Open Access Journals (Sweden)

Davoud Balarak

2015-06-01

Full Text Available Background and Aim: Discharge of industrial wastewater containing Pb into the environment can have harmful effects in the live organisms. Therefore, Pb must be removed from polluted water using an effective method before being discharged into the environment. The purpose of the present study was to examine Pb removal using alga Azolla biomass. Materials and Methods: In this experimental study, removal of Pb(II was performed using Azolla biomass considering changes in time, pH, adsorbent dose, initial concentration of Pb and mixing speed. Experiments were performed in batch reactor in flasks on Shaker. , Atomic absorption spectrophotometry was used for Pb determination. All experiments were conducted in triplicate and the mean removal percent was reported. Finally, biosorption kinetic and equilibrium isotherms of adsorbent was investigated. Results: It was found that the higher removal efficiency of Pb occurred in pH 6 and aoptimum dsorbent dose 7 g/L. With increase in the initial concentration of Pb, removal efficincy decreased and with increasing of contact time and mixing speed,efficincy increased. Data also showed that the Langmuir isotherm and pseudo second-order kinetic are compliance. Conclusion: Azolla biomass is an efficient and low-cost adsorbent for removing of Pb (II from water and wastewater.

Abelian Chern endash Simons theory. II. A functional integral approach

International Nuclear Information System (INIS)

Manoliu, M.

1998-01-01

Following Witten, [Commun. Math. Phys. 21, 351 endash 399 (1989)] we approach the Abelian quantum Chern endash Simons (CS) gauge theory from a Feynman functional integral point of view. We show that for 3-manifolds with and without a boundary the formal functional integral definitions lead to mathematically proper expressions that agree with the results from the rigorous construction [J. Math. Phys. 39, 170 endash 206 (1998)] of the Abelian CS topological quantum field theory via geometric quantization. copyright 1998 American Institute of Physics

Infinite dimensional gauge structure of Kaluza-Klein theories II: D>5

International Nuclear Information System (INIS)

Aulakh, C.S.; Sahdev, D.

1985-12-01

We carry out the dimensional reduction of the pure gravity sector of Kaluza Klein theories without making truncations of any sort. This generalizes our previous result for the 5-dimensional case to 4+d(>1) dimensions. The effective 4-dimensional action has the structure of an infinite dimensional gauge theory

Half-maximal supersymmetry from exceptional field theory

Energy Technology Data Exchange (ETDEWEB)

Malek, Emanuel [Arnold Sommerfeld Center for Theoretical Physics, Department fuer Physik, Ludwig-Maximilians-Universitaet Muenchen (Germany)

2017-10-15

We study D ≥ 4-dimensional half-maximal flux backgrounds using exceptional field theory. We define the relevant generalised structures and also find the integrability conditions which give warped half-maximal Minkowski{sub D} and AdS{sub D} vacua. We then show how to obtain consistent truncations of type II / 11-dimensional SUGRA which break half the supersymmetry. Such truncations can be defined on backgrounds admitting exceptional generalised SO(d - 1 - N) structures, where d = 11 - D, and N is the number of vector multiplets obtained in the lower-dimensional theory. Our procedure yields the most general embedding tensors satisfying the linear constraint of half-maximal gauged SUGRA. We use this to prove that all D ≥ 4 half-maximal warped AdS{sub D} and Minkowski{sub D} vacua of type II / 11-dimensional SUGRA admit a consistent truncation keeping only the gravitational supermultiplet. We also show to obtain heterotic double field theory from exceptional field theory and comment on the M-theory / heterotic duality. In five dimensions, we find a new SO(5, N) double field theory with a (6 + N)-dimensional extended space. Its section condition has one solution corresponding to 10-dimensional N = 1 supergravity and another yielding six-dimensional N = (2, 0) SUGRA. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Theoretical investigation of cyromazine tautomerism using density functional theory and Møller–Plesset perturbation theory methods

Science.gov (United States)

A computational chemistry analysis of six unique tautomers of cyromazine, a pesticide used for fly control, was performed with density functional theory (DFT) and canonical second order Møller–Plesset perturbation theory (MP2) methods to gain insight into the contributions of molecular structure to ...

Introduction to unified theories of weak, electromagnetic and strong interactions - SU(5)

International Nuclear Information System (INIS)

Billoire, Alain; Morel, Andre.

1980-11-01

These notes correspond to a series of lectures given at Salay during winter 1979-1980. They are meant to be an introduction to the so-called grand unified theories of weak, electromagnetic and strong interactions. In a first part, we recall in a very elementary way the standard SU(2) model of electroweak interactions, putting the emphasis on the questions which are left open by this model and which unified theories help to answer. In part II, we explain in a systematic way how unified theories can be constructed, and develop the SU(5) model in great detail. Other models, like SO(10) and E 6 , are not presented, because SU(5) is the simplest one and has been subject to the deepest investigations up to now. Also it appears that most concepts and general results are not specific to any particular symmetry group [fr

An Opponent-Process Theory of Motivation: II. Cigarette Addiction

Science.gov (United States)

Solomon, Richard L.; Corbit, John D.

1973-01-01

Methods suggested by opponent-process theory of acquired motivation in helping smokers to quit the habit include use of antagonistic drugs, total cessation from tobacco, and decrease in intensity and frequency of tobacco use. (DS)

Nonlinear scattering from a plasma column. I - Theory. II Special cases

Science.gov (United States)

Crawford, F. W.; Harker, K. J.

1983-01-01

The scattered signal excited by nonlinear mixing of two plane waves normally incident on an infinitely long column of plasma is investigated. A general solution is obtained for the polarization in which the electric field vectors of the waves are perpendicular to the column axis and the column is assumed to be radically inhomogeneous. This general theory is then applied to the special cases of the inhomogeneous column in the long-wavelength limit, and the homogeneous column both for the general case and in the long-wavelength limit. It is determined that dipole and quadrupole components should predominate in the polar radiation pattern for the long-wavelength case. The special case of second harmonic generation due to a single incident wave is analyzed in detail. Nonlinear scattering coefficients are computed, and the corresponding polar radiation patterns are determined. The findings of this study are employed to evaluate the feasibility of observing nonlinear scattering from meteor trails.

Chaos Theory and International Relations

Science.gov (United States)

2016-12-01

King Oscar II 12 James E. Glenn, Chaos Theory: The Essentials for Military Applications (Newport, RI...Adolf Hitler in Germany, Alexander’s conquest of the Persian Empire, the arrival of Attila to Europe, the onset of the two Gulf Wars, the Arab Spring

Partial Differential Equations and Solitary Waves Theory

CERN Document Server

Wazwaz, Abdul-Majid

2009-01-01

"Partial Differential Equations and Solitary Waves Theory" is a self-contained book divided into two parts: Part I is a coherent survey bringing together newly developed methods for solving PDEs. While some traditional techniques are presented, this part does not require thorough understanding of abstract theories or compact concepts. Well-selected worked examples and exercises shall guide the reader through the text. Part II provides an extensive exposition of the solitary waves theory. This part handles nonlinear evolution equations by methods such as Hirota’s bilinear method or the tanh-coth method. A self-contained treatment is presented to discuss complete integrability of a wide class of nonlinear equations. This part presents in an accessible manner a systematic presentation of solitons, multi-soliton solutions, kinks, peakons, cuspons, and compactons. While the whole book can be used as a text for advanced undergraduate and graduate students in applied mathematics, physics and engineering, Part II w...

A phenomenological theory of transient creep

International Nuclear Information System (INIS)

Ajaja, O.; Ardell, A.J.

1979-01-01

A new creep theory is proposed which takes into account the strain generated during the annihilation of dislocations. This contribution is found to be very significant when recovery is appreciable, and is mainly responsible for the decreasing creep rate associated with the normal primary creep of class II materials. The theory provides excellent semiquantitative rationalization for the types of creep curves presented in the preceding paper. In particular, the theory predicts a change in the shape of the primary creep curve from normal to inverted as recovery becomes less important, i.e. as the applied stress and/or temperature decrease(s). It also predicts a minimum creep rate under certain circumstances, hence pseudo-tertiary behaviour. These different types of creep curves are predicted even though the net dislocation density decreases monotonically with time in all cases. Qualitative rationalization is presented for the inverted transient which always follows a stress drop in class II materials, as well as for the inverted primary and sigmoidal creep behaviour of class I solid solutions. (author)

Generalizability Theory and Classical Test Theory

Science.gov (United States)

Brennan, Robert L.

2011-01-01

Broadly conceived, reliability involves quantifying the consistencies and inconsistencies in observed scores. Generalizability theory, or G theory, is particularly well suited to addressing such matters in that it enables an investigator to quantify and distinguish the sources of inconsistencies in observed scores that arise, or could arise, over…

Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application.

Science.gov (United States)

Li, Zhendong; Liu, Wenjian; Zhang, Yong; Suo, Bingbing

2011-04-07

The excited states of open-shell systems calculated by unrestricted Kohn-Sham-based time-dependent density functional theory (U-TD-DFT) are often heavily spin-contaminated and hence meaningless. This is solved ultimately by the recently proposed spin-adapted time-dependent density functional theory (TD-DFT) (S-TD-DFT) [J. Chem. Phys. 133, 064106 (2010)]. Unlike the standard restricted open-shell Kohn-Sham-based TD-DFT (R-TD-DFT) which can only access the singlet-coupled single excitations, the S-TD-DFT can capture both the singlet- and triplet-coupled single excitations with the same computational effort as the U-TD-DFT. The performances of the three approaches (U-TD-DFT, R-TD-DFT, and S-TD-DFT) are compared for both the spin-conserving and spin-flip excitations of prototypical open-shell systems, the nitrogen (N(2)(+)) and naphthalene (C(10)H(8)(+)) cations. The results show that the S-TD-DFT gives rise to balanced descriptions of excited states of open-shell systems.

Transients from initial conditions based on Lagrangian perturbation theory in N-body simulations II: the effect of the transverse mode

International Nuclear Information System (INIS)

Tatekawa, Takayuki

2014-01-01

We study the initial conditions for cosmological N-body simulations for precision cosmology. In general, Zel'dovich approximation has been applied for the initial conditions of N-body simulations for a long time. These initial conditions provide incorrect higher-order growth. These error caused by setting up the initial conditions by perturbation theory is called transients. We investigated the impact of transient on non-Gaussianity of density field by performing cosmological N-body simulations with initial conditions based on first-, second-, and third-order Lagrangian perturbation theory in previous paper. In this paper, we evaluates the effect of the transverse mode in the third-order Lagrangian perturbation theory for several statistical quantities such as power spectrum and non-Gaussianty. Then we clarified that the effect of the transverse mode in the third-order Lagrangian perturbation theory is quite small

Theory analysis of the Dental Hygiene Human Needs Conceptual Model.

Science.gov (United States)

MacDonald, L; Bowen, D M

2017-11-01

Theories provide a structural knowing about concept relationships, practice intricacies, and intuitions and thus shape the distinct body of the profession. Capturing ways of knowing and being is essential to any professions' practice, education and research. This process defines the phenomenon of the profession - its existence or experience. Theory evaluation is a systematic criterion-based assessment of a specific theory. This study presents a theory analysis of the Dental Hygiene Human Needs Conceptual Model (DH HNCM). Using the Walker and Avant Theory Analysis, a seven-step process, the DH HNCM, was analysed and evaluated for its meaningfulness and contribution to dental hygiene. The steps include the following: (i) investigate the origins; (ii) examine relationships of the theory's concepts; (iii) assess the logic of the theory's structure; (iv) consider the usefulness to practice; (v) judge the generalizability; (vi) evaluate the parsimony; and (vii) appraise the testability of the theory. Human needs theory in nursing and Maslow's Hierarchy of Need Theory prompted this theory's development. The DH HNCM depicts four concepts based on the paradigm concepts of the profession: client, health/oral health, environment and dental hygiene actions, and includes validated eleven human needs that evolved overtime to eight. It is logical, simplistic, allows scientific predictions and testing, and provides a unique lens for the dental hygiene practitioner. With this model, dental hygienists have entered practice, knowing they enable clients to meet their human needs. For the DH HNCM, theory analysis affirmed that the model is reasonable and insightful and adds to the dental hygiene professions' epistemology and ontology. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

Intelligence: Pre-Theory and Post-Theory

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James R. Flynn

2014-02-01

Full Text Available Defining “intelligence” exemplifies a mistake that has historical precedent: confusing the role of pre-theory and post-theory definitions. In every area, pre-theory concepts give broad directions for investigation: are the movements of heavenly bodies affected by the existence of other heavenly bodies? Post-theory concepts add precision and predictability. The mistake occurs when a successful theory like Newton’s demands that its peculiar and precise theory-imbedded concept forbids competing theories: Einstein was impossible (warping of space so long as it was assumed that all theories must be in accord with Newton’s concept (attraction across space. In psychology, Arthur Jensen made the same mistake. He gave his theory-embedded concept of g the role of executioner: the significance of every phenomenon had to be interpreted by its compatibility with g; and thus trivialized the significance of IQ gains over time. This is only one instance of a perennial demand: give us a precise definition of “intelligence” to guide our research. However, precision comes after research has generated a theory and its very precision stifles competing research. Be happy with a broad definition on the pre-theory level that lets many competing theories bloom: pre-theory precision equals post-theory poverty.

Brane worlds theories with one or two extra dimensions

CERN Document Server

Salvio, Alberto

2013-01-01

This book is roughly divided in three parts. The first one is a general introduction to theories with extra dimensions and, more specifically, to brane worlds. Both old-fashioned topics (such as Kaluza-Klein theories) and more modern aspects (e.g. Large Extra Dimensions and Randall-Sundrum models) are discussed. The second and third parts (which we refer to as Part I and II respectively) are essentially two monographs. There, the reader is guided through the construction of the 4D effective field theory derived from higher dimensional (in particular five-dimensional and six-dimensional) models. Part I is devoted to the study of how the heavy Kaluza-Klein modes contribute to the low energy dynamics of the light modes. Part II concerns instead the analysis of the spectrum arising from non-standard compactifications of six-dimensional (supersymmetric) theories, involving a warp factor and conical defects in the internal manifold. Several applications of the above mentioned topics are discussed, providing an up t...

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…

Aspects of the quantization of theories with a gauge invariance

International Nuclear Information System (INIS)

Siopsis, G.

1987-01-01

First, we identify the Gribov problem that is encountered when the Faddeev-Popov procedure of fixing the gauge is employed to define a perturbation expansion. The author propose a modification of the procedure that takes this problem into account. We then apply this method to two-dimensional gauge theories where the exact answer is known. Second, we try to build chiral theories that are consistent in the presence of anomalies, without making use of additional degrees of freedom. We are able to solve the model exactly in two dimensions, arriving at a gauge-invariant theory. We discuss the four-dimensional case and also the application of this method to string theory. In the latter, we obtain a model that lives in arbitrary dimensions. However, we do not compute the spectrum of the model. Third, we investigate the possibility of compactifying the unwanted dimensions of superstrings on a group manifold. We give a complete list of conformally invariant models. We also discuss one-loop modular invariance. We consider both type-II and heterotic superstring theories. Fourth, we discuss quantization of string field theory. We start by presenting the lagrangian approach, to demonstrate the non-uniqueness of the measure in the path- integral. It is fixed by demanding unitarity, which manifests itself in the hamiltonian formulation, studied next

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.

Synthesis, crystal structure of and DFT calculations on bisglycinato-bis[p-(hydroxymethylpyridine]nickel(II

Directory of Open Access Journals (Sweden)

FANG FANG JIAN

2010-09-01

Full Text Available The main aim of this study was to investigate the relationship between mIn tA new Ni(II complex of bisglycinato-bis[p-(hydroxylmethylpy-ridine] was synthesized and characterized by elemental analysis, IR, UV–Vis spectroscopy and X-ray single crystal diffraction analysis. The thermal stability of the title complex was also determined. The complex adopts a distorted octahedral geometry and possesses inversion symmetry with the Ni(II ion as the center of inversion. Density function theory (DFT calculations of the structure, electronic absorption spectra, electron structure and natural population analysis (NPA at the B3LYP/LANL2DZ level of theory were performed. The predicted geometric parameters and electronic spectra were compared with the experimental values and they supported each other. The NPA results indicate that the electronic transitions were mainly derived from the contribution of an intra-ligand (IL transition, a ligand-to-metal charge transfer (LMCT transition and a d-d transition. The electron structure calculations suggest that the central Ni(II ion uses its 4s and 3d orbitals to form covalent bonds with coordinated N and O atoms. The calculated bond orders are also consistent with the thermal decomposition results. Based on vibrational analysis, the thermodynamic properties of the title complex were predicted and the correlative equations between these thermodynamic properties and temperature are also reported.

Average [O II] nebular emission associated with Mg II absorbers: dependence on Fe II absorption

Science.gov (United States)

Joshi, Ravi; Srianand, Raghunathan; Petitjean, Patrick; Noterdaeme, Pasquier

2018-05-01

We investigate the effect of Fe II equivalent width (W2600) and fibre size on the average luminosity of [O II] λλ3727, 3729 nebular emission associated with Mg II absorbers (at 0.55 ≤ z ≤ 1.3) in the composite spectra of quasars obtained with 3 and 2 arcsec fibres in the Sloan Digital Sky Survey. We confirm the presence of strong correlations between [O II] luminosity (L_{[O II]}) and equivalent width (W2796) and redshift of Mg II absorbers. However, we show L_{[O II]} and average luminosity surface density suffer from fibre size effects. More importantly, for a given fibre size, the average L_{[O II]} strongly depends on the equivalent width of Fe II absorption lines and found to be higher for Mg II absorbers with R ≡W2600/W2796 ≥ 0.5. In fact, we show the observed strong correlations of L_{[O II]} with W2796 and z of Mg II absorbers are mainly driven by such systems. Direct [O II] detections also confirm the link between L_{[O II]} and R. Therefore, one has to pay attention to the fibre losses and dependence of redshift evolution of Mg II absorbers on W2600 before using them as a luminosity unbiased probe of global star formation rate density. We show that the [O II] nebular emission detected in the stacked spectrum is not dominated by few direct detections (i.e. detections ≥3σ significant level). On an average, the systems with R ≥ 0.5 and W2796 ≥ 2 Å are more reddened, showing colour excess E(B - V) ˜ 0.02, with respect to the systems with R < 0.5 and most likely trace the high H I column density systems.

Quantum field theory III. Gauge theory. A bridge between mathematicians and physicists

International Nuclear Information System (INIS)

Zeidler, Eberhard

2011-01-01

In this third volume of his modern introduction to quantum field theory, Eberhard Zeidler examines the mathematical and physical aspects of gauge theory as a principle tool for describing the four fundamental forces which act in the universe: gravitative, electromagnetic, weak interaction and strong interaction. Volume III concentrates on the classical aspects of gauge theory, describing the four fundamental forces by the curvature of appropriate fiber bundles. This must be supplemented by the crucial, but elusive quantization procedure. The book is arranged in four sections, devoted to realizing the universal principle force equals curvature: Part I: The Euclidean Manifold as a Paradigm Part II: Ariadne's Thread in Gauge Theory Part III: Einstein's Theory of Special Relativity Part IV: Ariadne's Thread in Cohomology For students of mathematics the book is designed to demonstrate that detailed knowledge of the physical background helps to reveal interesting interrelationships among diverse mathematical topics. Physics students will be exposed to a fairly advanced mathematics, beyond the level covered in the typical physics curriculum. Quantum Field Theory builds a bridge between mathematicians and physicists, based on challenging questions about the fundamental forces in the universe (macrocosmos), and in the world of elementary particles (microcosmos). (orig.)

STAKEHOLDER THEORY DAN KARYA KESELAMATAN SCHINDLER

Directory of Open Access Journals (Sweden)

Edward Nicodemus Lontah

2015-04-01

Donaldson and Peterson studies have shown that stakeholder theory has a more solid foundation than the epistemology of shareholder theory to analyze the performance of business ethics and moral duty of a company. This article discussed the business activities of Oskar Schindler, an industrialist war-profiteer during World War II. Schindler's business which was originally run by the government under the Nazi regime, eventually opposed the mission of economic and legal liability imposed by the regime. Schindler's transformation of vision and business mission in this article demonstrate the characteristics and connection of layers in descriptive, instrumental and normative stakeholder theory in the concept of "normative, instrumental and descriptive stakeholder theory" according to Donaldson and Peterson.

Two-loop string theory on null compactifications

International Nuclear Information System (INIS)

Cove, Henry C.D.; Szabo, Richard J.

2006-01-01

We compute the two-loop contributions to the free energy in the null compactification of perturbative string theory at finite temperature. The cases of bosonic, type II and heterotic strings are all treated. The calculation exploits an explicit reductive parametrization of the moduli space of infinite-momentum frame string worldsheets in terms of branched cover instantons. Various arithmetic and physical properties of the instanton sums are described. Applications to symmetric product orbifold conformal field theories and to the matrix string theory conjecture are also briefly discussed

Electronic structure and electric fields gradients of crystalline Sn(II) and Sn(IV) compounds

International Nuclear Information System (INIS)

Terra, J.; Guenzburger, D.

1991-01-01

The electronic structures of clusters representing crystalline compounds of Sn(II) and Sn(IV) were investigated, employing the first-principles Discrete Variational method and Local Density theory. Densities of states and related parameters were obtained and compared with experimental measurements and with results from band structure calculations. Effects of cluster size and of cluster truncated bonds are discussed. Electric field gradients at the Sn nucleus were calculated; results are analysed in terms of charge distribution and chemical bonding in the crystals. (author)

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 ...

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…

Pecan nutshell as biosorbent to remove Cu(II), Mn(II) and Pb(II) from aqueous solutions.

Science.gov (United States)

Vaghetti, Julio C P; Lima, Eder C; Royer, Betina; da Cunha, Bruna M; Cardoso, Natali F; Brasil, Jorge L; Dias, Silvio L P

2009-02-15

In the present study we reported for the first time the feasibility of pecan nutshell (PNS, Carya illinoensis) as an alternative biosorbent to remove Cu(II), Mn(II) and Pb(II) metallic ions from aqueous solutions. The ability of PNS to remove the metallic ions was investigated by using batch biosorption procedure. The effects such as, pH, biosorbent dosage on the adsorption capacities of PNS were studied. Four kinetic models were tested, being the adsorption kinetics better fitted to fractionary-order kinetic model. Besides that, the kinetic data were also fitted to intra-particle diffusion model, presenting three linear regions, indicating that the kinetics of adsorption should follow multiple sorption rates. The equilibrium data were fitted to Langmuir, Freundlich, Sips and Redlich-Peterson isotherm models. Taking into account a statistical error function, the data were best fitted to Sips isotherm model. The maximum biosorption capacities of PNS were 1.35, 1.78 and 0.946mmolg(-1) for Cu(II), Mn(II) and Pb(II), respectively.

Social theory and the everyday

DEFF Research Database (Denmark)

Hermansen, Jens Christian

2017-01-01

The article argues for the relevance of rediscovering Wittgenstein in social theory with particular focus on his philosophical method. The article is divided into three parts. Part I gives a brief overview of Wittgenstein’s role in the coming of age of the influential 1980s generation of European...... social theory. Parts II and III discuss Wittgenstein’s method and its significance for social theory. In Wittgenstein’s late philosophy, there are deep and unique insights to be gained about doing theoretical research. These insights can be extended to the social sciences. The article argues...... that the tradition of social theory can benefit from being linked to Wittgenstein’s method which suggests a way of theorizing on the basis of detailed case-knowledge; that it can profit from bringing this method into an explicit relation to existing approaches, styles and tools in social theory. Despite its sketchy...

Investigation of mosaicity of epitaxic multilayers by the statistical theory of X-ray dynamical diffraction

International Nuclear Information System (INIS)

Li Ming; Mai Zhenhong; Li Jianhua; Li Chaorong; Cui Shufan

1995-01-01

Based on the statistical theory of X-ray dynamical diffraction for thin films, the mosaicity of three types of semiconductor epitaxic layers has been investigated by analyzing their rocking curves by the X-ray double-crystal diffraction method. It is shown that the statistical theory can provide quantitative information on the mosaicity of the epitaxic layers such as the mean size and the mean disorientation of mosaic blocks in the layers. Some misunderstandings in interpreting experimental data are cleared up by taking into account the effect of diffuse scattering. It is emphasized that attempts to obtain structural parameters of specimens from their rocking curves by means of the Takagi-Taupin equations for coherent fields only are not strictly correct since diffuse scattering causes additional changes in the tails of the rocking curves. (orig.)

Co-sequestration of Zn(II) and phosphate by γ-Al{sub 2}O{sub 3}: From macroscopic to microscopic investigation

Energy Technology Data Exchange (ETDEWEB)

Ren, Xuemei [School of Environment and Chemical Engineering, North China Electric Power University, Beijing 102206 (China); Institute of Plasma Physics, Chinese Academy of Sciences, P.O. Box 1126, 230031, Hefei (China); Tan, Xiaoli [Institute of Plasma Physics, Chinese Academy of Sciences, P.O. Box 1126, 230031, Hefei (China); Hayat, Tasawar [Department of Mathematics, Quaid-I-Azam University, Islamabad 44000 (Pakistan); NAAM Research Group, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Alsaedi, Ahmed [NAAM Research Group, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Wang, Xiangke, E-mail: xkwang@ipp.ac.cn [School of Environment and Chemical Engineering, North China Electric Power University, Beijing 102206 (China); NAAM Research Group, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions (China)

2015-10-30

Highlights: • How the Zn and phosphate behave in each other’s presence is elucidated. • Surface speciation of Zn(II) is affected by the presence of phosphate. • Combining macroscopic study with EXAFS can determine the Zn(II) surface speciation. • The enhanced Zn(II) sorption is mainly due to ternary surface complexation at 0.19 mmol P/L and pH 6.5. • Phosphate ions prevent the formation of an Zn–Al LDH phase at pH 8.0. - Abstract: Little information is available concerning co-sorbing oxyanion and metal contaminants in the environment, yet in most metal-contaminated areas, co-contamination by phosphate is common. In this study, the mutual effects of phosphate and Zn(II) on their interaction with γ-Al{sub 2}O{sub 3} are investigated by batch experiments and X-ray absorption fine structure spectroscopy (XAFS) technique. The results show that the co-sorption of phosphate on γ-Al{sub 2}O{sub 3} modifies both the extent of Zn(II) sorption and the local atomic structures of sorbed Zn(II) ions. Multiple mechanisms are involved in Zn(II) retention in the presence of phosphate, including electrostatic interaction, binary and ternary surface complexation, and the formation of Zn(II)-phosphate polynuclear complexes. At pH 6.5, type III ternary surface complexation occurs concurrently with binary Zn-alumina surface complexation at low phosphate concentrations, whereas the formation of type III ternary surface complexes is promoted as the phosphate concentration increases. With further increasing phosphate concentration, Zn(II)-phosphate polynuclear complexes are formed. At pH 8.0, Zn dominantly forms type III ternary surface complexes in the presence of phosphate. The results of this study indicate the variability of Zn complexation on oxide surface and the importance of combining macroscopic observations with XAFS capable of determining metal complex formation mechanism for ternary system.

Kaluza-Klein theories without truncation

International Nuclear Information System (INIS)

Becker, Katrin; Becker, Melanie; Robbins, Daniel

2015-01-01

In this note we will present a closed expression for the space-time effective action for all bosonic fields (massless and massive) obtained from the compactification of gravity or supergravity theories (such as type II or eleven-dimensional supergravities) from D to d space-time dimensions.

Kaluza-Klein theories without truncation

Energy Technology Data Exchange (ETDEWEB)

Becker, Katrin; Becker, Melanie; Robbins, Daniel [George P. and Cynthia W. Mitchell Institute for Fundamental Physics and Astronomy,Texas A& M University, College Station, TX 77843-4242 (United States)

2015-02-23

In this note we will present a closed expression for the space-time effective action for all bosonic fields (massless and massive) obtained from the compactification of gravity or supergravity theories (such as type II or eleven-dimensional supergravities) from D to d space-time dimensions.

Role of dust in H II regions

International Nuclear Information System (INIS)

Sarazin, C.L.

1975-01-01

The purpose of this dissertation is to determine quantitatively the effects of U.V. absorbing dust on H II regions, and compare these effects with observations. Many observations indicate that dust grains are present within H II regions. An analytic theory is presented which describes all three of the effects of dust in H II regions. Although this model is relatively crude, it is useful in determining the approximate size of the modifications due to dust. In order to explore this problem more carefully, detailed numerical models of H II regions with dust were constructed. The ionization and thermal structure of these model H II regions is discussed. The observational consequences of the presence of dust are explored; the optical line intensities, radio continuum and line fluxes, and infrared emission of model H II regions with dust are given. These numerical models are compared with observations of diffuse nebulae. The optical line ratios are compared to several nearby bright H II regions, and it is found that the dust models may explain several anomalies in their spectrum

Serum insulin-like growth factor II (IGF-II) in chronic heart failure

International Nuclear Information System (INIS)

Tong Lijun; Chen Donghai; Ji Naijun; Fan Bifu; Wang Chengyao; Mei Yibin; Li Fuyuan; Kao Yan

2004-01-01

Objective: To investigate the clinical significance of changes of serum insulin-like growth factor II (IGF-II) levels in patients with chronic heart failure. Methods: Serum IGF-II levels were measured with RIA in 132 cases of chronic heart failure and 45 controls. Results: Serum IGF-II levels were significantly higher in patients with chronic heart failure than those in the controls (t=0.033, P<0.001). IGF-II levels were highest in grade IV CHF patients (vs grade II t=3.963, P<0.01; vs grade III, t=3.578, P<0.01). In the twelve patients died in hospital, the serum IGF-II levels were significantly higher than those patients recovered (t=7.141, P<0.01). Conclusion: Serum IGF-II levels were increased in CHF patients and were highest in the most severe cases. (authors)

The S-matrix of superstring field theory

International Nuclear Information System (INIS)

Konopka, Sebastian

2015-01-01

We show that the classical S-matrix calculated from the recently proposed superstring field theories give the correct perturbative S-matrix. In the proof we exploit the fact that the vertices are obtained by a field redefinition in the large Hilbert space. The result extends to include the NS-NS subsector of type II superstring field theory and the recently found equations of motions for the Ramond fields. In addition, our proof implies that the S-matrix obtained from Berkovits’ WZW-like string field theory then agrees with the perturbative S-matrix to all orders.

Lamb shift in muonic hydrogen-II. Analysis of the discrepancy of theory and experiment

International Nuclear Information System (INIS)

Jentschura, U.D.

2011-01-01

Research highlights: → Various theoretical explanation for the recently observed experimental-theoretical discrepancy in the muonic hydrogen Lamb shift are explored. → These include a dip in the proton form factor slope, nonperturbative vacuum polarization and millicharged virtual particles, as well as process-dependent screening corrections. → Screening corrections may need to be explored further. → The need for an alternative determination of the Rydberg constant is highlighted. - Abstract: Currently, both the g factor measurement of the muon as well as the Lamb shift 2S-2P measurement in muonic hydrogen are in disagreement with theory. Here, we investigate possible theoretical explanations, including proton structure effects and small modifications of the vacuum polarization potential. In particular, we investigate a conceivable small modification of the spectral function of vacuum polarization in between the electron and muon energy scales due to a virtual millicharged particle and due to an unstable vector boson originating from a hidden sector of an extended standard model. We find that a virtual millicharged particle which could explain the muonic Lamb shift discrepancy alters theoretical predictions for the muon anomalous magnetic moment by many standard deviations and therefore is in conflict with experiment. Also, we find no parameterizations of an unstable virtual vector boson which could simultaneously explain both 'muonic' discrepancies without significantly altering theoretical predictions for electronic hydrogen, where theory and experiment currently are in excellent agreement. A process-dependent correction involving electron screening is evaluated to have the right sign and order-of-magnitude to explain the observed effect in muonic hydrogen. Additional experimental evidence from light muonic atoms and ions is needed in order to reach further clarification.

Experimental and theoretical investigation of vibrational spectra of coordination polymers based on TCE-TTF.

Science.gov (United States)

Olejniczak, Iwona; Lapiński, Andrzej; Swietlik, Roman; Olivier, Jean; Golhen, Stéphane; Ouahab, Lahcène

2011-08-01

The room-temperature infrared and Raman spectra of a series of four isostructural polymeric salts of 2,3,6,7-tetrakis(2-cyanoethylthio)-tetrathiafulvalene (TCE-TTF) with paramagnetic (Co(II), Mn(II)) and diamagnetic (Zn(II), Cd(II)) ions, together with BF(4)(-) or ClO(4)(-) anions are reported. Infrared and Raman-active modes are identified and assigned based on theoretical calculations for neutral and ionized TCE-TTF using density functional theory (DFT) methods. It is confirmed that the TCE-TTF molecules in all the materials investigated are fully ionized and interact in the crystal structure through cyanoethylthio groups. The vibrational modes related to the C=C stretching vibrations of TCE-TTF are analyzed assuming the occurrence of electron-molecular vibration coupling (EMV). The presence of the antisymmetric C=C dimeric mode provides evidence that charge transfer takes place between TCE-TTF molecules belonging to neighboring polymeric networks. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Experimental and theoretical investigations on the dynamic response of EBR-II ducts under pressure pulse loading

International Nuclear Information System (INIS)

Chopra, P.S.; Srinivas, S.

1975-01-01

In order to assess the potential damage to hexagonal subassembly ducts (cans) that may result from rapid gas release from a failed element the EBR-II project has conducted experiments and analyses. Additional experimental and analytical investigations are now being conducted to assure fail-safety of the ducts. Fail-safety is defined as the ability of a duct to withstand pressure pulses from failed elements during all reactor conditions without damage to adjacent ducts or any other problems in fuel handling. The results of 93 EBR-II duct tests conducted primarily by Koenig have been reported previously. The results of empirical correlations of some of these tests to determine the influence of several variables on the pressure pulse experienced by a duct and on the duct deformation are presented. The variables include the type of gas contained in the simulated element (tube), the element and duct materials, the presence or absence of flow restrictors in the element, and the way gas was released. 8 references. (auth)

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.

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.

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

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...

Rational Solutions of the Painlevé-II Equation Revisited

Science.gov (United States)

Miller, Peter D.; Sheng, Yue

2017-08-01

The rational solutions of the Painlevé-II equation appear in several applications and are known to have many remarkable algebraic and analytic properties. They also have several different representations, useful in different ways for establishing these properties. In particular, Riemann-Hilbert representations have proven to be useful for extracting the asymptotic behavior of the rational solutions in the limit of large degree (equivalently the large-parameter limit). We review the elementary properties of the rational Painlevé-II functions, and then we describe three different Riemann-Hilbert representations of them that have appeared in the literature: a representation by means of the isomonodromy theory of the Flaschka-Newell Lax pair, a second representation by means of the isomonodromy theory of the Jimbo-Miwa Lax pair, and a third representation found by Bertola and Bothner related to pseudo-orthogonal polynomials. We prove that the Flaschka-Newell and Bertola-Bothner Riemann-Hilbert representations of the rational Painlevé-II functions are explicitly connected to each other. Finally, we review recent results describing the asymptotic behavior of the rational Painlevé-II functions obtained from these Riemann-Hilbert representations by means of the steepest descent method.

Investigation of the local component of power-reactor noise via diffusion theory

International Nuclear Information System (INIS)

Kosaly, G.

1975-03-01

The aim of the paper is to provide a theoretical background for the phenomenological model, which postulates the existence of a local component in the neutron noise of a light water cooled boiling water reactor. After the introductory review of the phenomenological model, noise calculation are performed by help of the one-group and two-group diffusion theory. Only in the two-group diffusion model it is succeeded to find a term in the response to a propagating disturbance of density which results in a small volume of neutrons physical sensivity around the point of observation. The problem, whether this local component can be a dominating term in the solution or not, is investigated in the Appenix. (Sz.Z.)

Clifford theory for group representations

CERN Document Server

Karpilovsky, G

1989-01-01

Let N be a normal subgroup of a finite group G and let F be a field. An important method for constructing irreducible FG-modules consists of the application (perhaps repeated) of three basic operations: (i) restriction to FN. (ii) extension from FN. (iii) induction from FN. This is the `Clifford Theory' developed by Clifford in 1937. In the past twenty years, the theory has enjoyed a period of vigorous development. The foundations have been strengthened and reorganized from new points of view, especially from the viewpoint of graded rings and crossed products.The purpos

Micellar effect on metal-ligand complexes of Co(II, Ni(II, Cu(II and Zn(II with citric acid

Directory of Open Access Journals (Sweden)

Nageswara Rao Gollapalli

2009-12-01

Full Text Available 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 computer program MINIQUAD75. Alkalimetric titrations were carried out in different relative concentrations (M:L:X = 1:2:5, 1:3:5, 1:5:3 of metal (M to citric acid. The selection of best chemical models was based on statistical parameters and residual analysis. The species detected were MLH, ML2, ML2H and ML2H2. The trend in variation of stability constants with change in mole fraction of the medium is explained on the basis of electrostatic and non-electrostatic forces. Distributions of the species with pH at different compositions of micellar media are also presented.

Calculation of exchange coupling constants in triply-bridged dinuclear Cu(II) compounds based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Seidu, Issaka; Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2012-03-08

The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.

Applying psychological theories to evidence-based clinical practice: identifying factors predictive of placing preventive fissure sealants.

Science.gov (United States)

Bonetti, Debbie; Johnston, Marie; Clarkson, Jan E; Grimshaw, Jeremy; Pitts, Nigel B; Eccles, Martin; Steen, Nick; Thomas, Ruth; Maclennan, Graeme; Glidewell, Liz; Walker, Anne

2010-04-08

Psychological models are used to understand and predict behaviour in a wide range of settings, but have not been consistently applied to health professional behaviours, and the contribution of differing theories is not clear. This study explored the usefulness of a range of models to predict an evidence-based behaviour -- the placing of fissure sealants. Measures were collected by postal questionnaire from a random sample of general dental practitioners (GDPs) in Scotland. Outcomes were behavioural simulation (scenario decision-making), and behavioural intention. Predictor variables were from the Theory of Planned Behaviour (TPB), Social Cognitive Theory (SCT), Common Sense Self-regulation Model (CS-SRM), Operant Learning Theory (OLT), Implementation Intention (II), Stage Model, and knowledge (a non-theoretical construct). Multiple regression analysis was used to examine the predictive value of each theoretical model individually. Significant constructs from all theories were then entered into a 'cross theory' stepwise regression analysis to investigate their combined predictive value. Behavioural simulation - theory level variance explained was: TPB 31%; SCT 29%; II 7%; OLT 30%. Neither CS-SRM nor stage explained significant variance. In the cross theory analysis, habit (OLT), timeline acute (CS-SRM), and outcome expectancy (SCT) entered the equation, together explaining 38% of the variance. Behavioural intention - theory level variance explained was: TPB 30%; SCT 24%; OLT 58%, CS-SRM 27%. GDPs in the action stage had significantly higher intention to place fissure sealants. In the cross theory analysis, habit (OLT) and attitude (TPB) entered the equation, together explaining 68% of the variance in intention. The study provides evidence that psychological models can be useful in understanding and predicting clinical behaviour. Taking a theory-based approach enables the creation of a replicable methodology for identifying factors that may predict clinical behaviour

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

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

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

Unbounded representations of symmetry groups in gauge quantum field theory. II. Integration

International Nuclear Information System (INIS)

Voelkel, A.H.

1986-01-01

Within the gauge quantum field theory of the Wightman--Garding type, the integration of representations of Lie algebras is investigated. By means of the covariance condition (substitution rules) for the basic fields, it is shown that a form skew-symmetric representation of a Lie algebra can be integrated to a form isometric and in general unbounded representation of the universal covering group of a corresponding Lie group provided the conditions (Nelson, Sternheimer, etc.), which are well known for the case of Hilbert or Banach representations, hold. If a form isometric representation leaves the subspace from which the physical Hilbert space is obtained via factorization and completion invariant, then the same is proved to be true for its differential. Conversely, a necessary and sufficient condition is derived for the transmission of the invariance of this subspace under a form skew-symmetric representation of a Lie algebra to its integral

Identifying and applying psychological theory to setting and achieving rehabilitation goals.

Science.gov (United States)

Scobbie, Lesley; Wyke, Sally; Dixon, Diane

2009-04-01

Goal setting is considered to be a fundamental part of rehabilitation; however, theories of behaviour change relevant to goal-setting practice have not been comprehensively reviewed. (i) To identify and discuss specific theories of behaviour change relevant to goal-setting practice in the rehabilitation setting. (ii) To identify 'candidate' theories that that offer most potential to inform clinical practice. The rehabilitation and self-management literature was systematically searched to identify review papers or empirical studies that proposed a specific theory of behaviour change relevant to setting and/or achieving goals in a clinical context. Data from included papers were extracted under the headings of: key constructs, clinical application and empirical support. Twenty-four papers were included in the review which proposed a total of five theories: (i) social cognitive theory, (ii) goal setting theory, (iii) health action process approach, (iv) proactive coping theory, and (v) the self-regulatory model of illness behaviour. The first three of these theories demonstrated most potential to inform clinical practice, on the basis of their capacity to inform interventions that resulted in improved patient outcomes. Social cognitive theory, goal setting theory and the health action process approach are theories of behaviour change that can inform clinicians in the process of setting and achieving goals in the rehabilitation setting. Overlapping constructs within these theories have been identified, and can be applied in clinical practice through the development and evaluation of a goal-setting practice framework.

Queuing theory and telecommunications networks and applications

CERN Document Server

Giambene, Giovanni

2014-01-01

This book provides a basic description of current networking technologies and protocols as well as important tools for network performance analysis based on queuing theory. The second edition adds selected contents in the first part of the book for what concerns: (i) the token bucket regulator and traffic shaping issues; (ii) the TCP protocol congestion control that has a significant part in current networking; (iii) basic satellite networking issues; (iv) adding details on QoS support in IP networks. The book is organized so that networking technologies and protocols (Part I) are first and are then followed by theory and exercises with applications to the different technologies and protocols (Part II). This book is intended as a textbook for master level courses in networking and telecommunications sectors.

Healing and relaxation in flows of helium II. Part II. First, second, and fourth sound

International Nuclear Information System (INIS)

Hills, R.N.; Roberts, P.H.

1978-01-01

In Part I of this series, a theory of helium II incorporating the effects of quantum healing and relaxation was developed. In this paper, the propagation of first, second, and fourth sound is discussed. Particular attention is paid to sound propagation in the vicinity of the lambda point where the effects of relaxation and quantum healing become important

Basic conservation laws in the electromagnetic theory of cyclotron radiation: further analysis

International Nuclear Information System (INIS)

Lieu, R.; Leahy, D.A.

1984-01-01

The conflict of basic conservation laws in cyclotron radiation is considered in more general terms, taking into account relativistic effects of the electron. Also investigated are the effects due to the most important approximation in cyclotron theory, viz the omission of radiation back reaction. The conclusions are (i) the disagreement is of a magnitude considerably larger than any errors introduced by the approximation; (ii) the 'degree of conflict' attains its maximum in relativistic velocities, when the energy loss to radiation can approach the total energy of the electron. (author)

Theoretical Investigation of Vibrational Frequencies for Tetrabromopalladate (II Ion

Directory of Open Access Journals (Sweden)

Metin Bilge

2010-11-01

Full Text Available The normal mode frequencies and corresponding vibrational assignments of tetrabromopalladate (II ion ([Pd(Br4]2- have been theoretically examined by means of standard quantum chemical technique. All normal modes have been successfully assigned utilizing the D4h symmetry of [Pd(Br4]2-. Calculation has been performed at the Becke-3-Lee-Yang-Parr (B3LYP density functional method using the Lanl2dz basis set. Infrared intensities and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against available experimental data. Key words: [Pd(Br4]2-, DFT, vibrational assignment, normal mode frequency, Lanl2dz Tetrabromopaladyum (II İyonunun Titreşim Frekanslarının Teorik Olarak İncelenmesi Tetrabromopaladyum (II iyonunun ([Pd(Br4]2- normal mod frekansları ve bunlara karşılık gelen titreşim işaretlemeleri standart kuantum kimyasal teknik yardımıyla teorik olarak incelenmektedir. Tüm normal modlar [Pd(Br4]2- iyonunun D4h nokta grubu kullanılarak başarılı bir şekilde işaretlenmiştir. Hesaplama Lanl2dz baz seti kullanılarak B3LYP (Becke-3-Lee-Yang-Parr yoğunluk fonksiyonel metoduyla gerçekleştirilmiş ve infrared intensiteleri ile Raman aktiviteleri de hesaplanmıştır. Teorik sonuçlar mevcut deneysel değerler ile başarılı bir şekilde karşılaştırılmaktadır. Anahtar kelimeler: [Pd(Br4]2-, DFT, titreşim işaretlemesi, normal mod frekansı, Lanl2dz

Sociological theory and social reality

Directory of Open Access Journals (Sweden)

J Díez Nicolás

2014-12-01

Full Text Available This paper pretends to demonstrate the complementary relations between three relatively recent sociological theories, each one of which explains a different aspect of the same social object: the origin, diffusion and change of social and cultural values, aiming at demonstrating that there is not such a thing as a sociological theory that explains all, but rather diverse theories that offer partial explanations of social reality. To that effect, and on the basis of the necessary relationship between theory and research, three different theories are evaluated separately: Hawley’s and Duncan’s theory of the social ecosystem, Galtung’s centre-periphery theory, and Inglehart’s theory of values’ change in modern-industrial societies, offering theoretical and empirical evidence of their complementary relations, based on Spanish and international data. Social ecosystem and centre-periphery theories show a high level of generalization (through space and time and a high level of abstraction, though both can easily operationalize their main concepts through valid and reliable indicators. The theory of values’ change, however, though showing a high level of generalization, is limited in time to the historical period after World War II, and also shows a high level of abstraction. Centre-periphery theory and values’ change theory use individual and collective units of analysis, but social ecosystem theory only uses collective units, by definition. The three theories lead to the conclusion that ‘security’ values will gain a growing importance in present societies.

Strong Coupling Dynamics of Four-Dimensional N=1 Gauge Theories from M Theory Fivebrane

International Nuclear Information System (INIS)

Hori, K.; Ooguri, H.; Oz, Y.

1997-01-01

It has been known that the fivebrane of type IIA theory can be used to give an exact low energy description of N=2 supersymmetric gauge theories in four dimensions. We follow the recent M theory description by Witten and show that it can be used to study theories with N=1 supersymmetry. The N=2 supersymmetry can be broken to N=1 by turning on a mass for the adjoint chiral superfield in the N=2 vector multiplet. We construct the configuration of the fivebrane for both finite and infinite values of the adjoint mass. The fivebrane describes strong coupling dynamics of N=1 theory with SU(N c ) gauge group and N f quarks. For N c > N f , we show how the brane configuration encodes the information of the Affleck-Dine-Seiberg superpotential. For N c and f , we study the deformation space of the brane configuration and compare it with the moduli space of the N=1 theory. We find agreement with field theory results, including the quantum deformation of the moduli space at N c = N f . We also prove the type II s-rule in M theory and find new non-renormalization theorems for N = 1 superpotentials

Quantum field theory III. Gauge theory. A bridge between mathematicians and physicists

Energy Technology Data Exchange (ETDEWEB)

Zeidler, Eberhard [Max Planck Institute for Mathematics in the Sciences, Leipzig (Germany)

2011-07-01

In this third volume of his modern introduction to quantum field theory, Eberhard Zeidler examines the mathematical and physical aspects of gauge theory as a principle tool for describing the four fundamental forces which act in the universe: gravitative, electromagnetic, weak interaction and strong interaction. Volume III concentrates on the classical aspects of gauge theory, describing the four fundamental forces by the curvature of appropriate fiber bundles. This must be supplemented by the crucial, but elusive quantization procedure. The book is arranged in four sections, devoted to realizing the universal principle force equals curvature: Part I: The Euclidean Manifold as a Paradigm Part II: Ariadne's Thread in Gauge Theory Part III: Einstein's Theory of Special Relativity Part IV: Ariadne's Thread in Cohomology For students of mathematics the book is designed to demonstrate that detailed knowledge of the physical background helps to reveal interesting interrelationships among diverse mathematical topics. Physics students will be exposed to a fairly advanced mathematics, beyond the level covered in the typical physics curriculum. Quantum Field Theory builds a bridge between mathematicians and physicists, based on challenging questions about the fundamental forces in the universe (macrocosmos), and in the world of elementary particles (microcosmos). (orig.)

Theory and experiments in general relativity and other metric theories of gravity

International Nuclear Information System (INIS)

Ciufolini, I.

1984-01-01

In Chapter I, after an introduction to theories of gravity alternative to general relativity, metric theories, and the post-Newtonian parameterized (PNN) formalism, a new class of metric theories of gravity is defined. As a result the post-Newtonian approximation of the new theories is not described by the PPN formalism. In fact under the weak field and slow motion hypothesis, the post-Newtonian expression of the metric tensor contains an infinite set of new terms and correspondingly an infinite set of new PPN parameters. Chapter II, III, and IV are devoted to new experiments to test general relativity and other metric theories of gravity. In particular, in chapter IV, it is shown that two general relativistics effects, the Lense-Thirring and De Sitter-Fokker precessions of the nodal lines of an Earth artificial satellite are today detectable using high altitude laser ranged artificial satellites such as Lageos. The orbit of this satellite is known with unprecedented accuracy. The author then describes a method of measuring these relativistic precessions using Lageos together with another high altitude laser ranged similar satellite with appropriately chosen orbital parameters

A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum

International Nuclear Information System (INIS)

David, Melanie; Roman, Tanglaw; Nakanishi, Hiroshi; Kasai, Hideaki; Ando, Naoki; Naritomi, Masanori

2006-01-01

We investigate the adhesion of PBT on aluminum using density functional theory-based calculations. The geometric structure of the PBT monomer is first relaxed then an aluminum atom is connected to the monomer in different orientations. We calculate their total energies and determine the orientation that gives the strongest binding between the monomer and the aluminum atom. Binding is strongest when the Al connects linearly with the carbonyl oxygen in the ester group. We present binding mechanisms and total energy relationships for the different orientations

New Analysis and Theory of Deployable Folded Structures, Phase II

Data.gov (United States)

National Aeronautics and Space Administration — A recently developed mathematical folding theory has great value for deployable space structures and in situ manufacture of large beams, panels and cylinders. The...

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.

Grassmann phase space methods for fermions. II. Field theory

International Nuclear Information System (INIS)

Dalton, B.J.; Jeffers, J.; Barnett, S.M.

2017-01-01

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.

Algebraic K-theory

CERN Document Server

Srinivas, V

1996-01-01

Algebraic K-Theory has become an increasingly active area of research. With its connections to algebra, algebraic geometry, topology, and number theory, it has implications for a wide variety of researchers and graduate students in mathematics. The book is based on lectures given at the author's home institution, the Tata Institute in Bombay, and elsewhere. A detailed appendix on topology was provided in the first edition to make the treatment accessible to readers with a limited background in topology. The second edition also includes an appendix on algebraic geometry that contains the required definitions and results needed to understand the core of the book; this makes the book accessible to a wider audience. A central part of the book is a detailed exposition of the ideas of Quillen as contained in his classic papers "Higher Algebraic K-Theory, I, II." A more elementary proof of the theorem of Merkujev--Suslin is given in this edition; this makes the treatment of this topic self-contained. An application ...

Parametric investigation of fracture of EBR-II ducts

International Nuclear Information System (INIS)

Chopra, P.S.; Moustakakis, B.

1977-01-01

Results of preliminary static and dynamic finite element fracture mechanics analyses that were conducted to analytically simulate the dynamic fracture behavior of EBR-II ducts are presented. The loads considered are those that may arise because of rapid release of fission gases from a failed fuel element inside a duct, obtained from some previous tests and a recent analytical model. In spite of the motivation for the present work, the analytical procedures described may have a wider general application in the fail-safe design of structures

Model building with a dynamical volume element in gravity, particle theory and theories of extended object

International Nuclear Information System (INIS)

Guendelman, E.

2004-01-01

Full Text:The Volume Element of Space Time can be considered as a geometrical object which can be independent of the metric. The use in the action of a volume element which is metric independent leads to the appearance of a measure of integration which is metric independent. This can be applied to all known generally coordinate invariant theories, we will discuss three very important cases: 1. 4-D theories describing gravity and matter fields, 2. Parametrization invariant theories of extended objects and 3. Higher dimensional theories including gravity and matter fields. In case 1, a large number of new effects appear: (i) spontaneous breaking of scale invariance associated to integration of degrees of freedom related to the measure, (ii) under normal particle physics laboratory conditions fermions split into three families, but when matter is highly diluted, neutrinos increase their mass and become suitable candidates for dark matter, (iii) cosmic coincidence between dark energy and dark matter is natural, (iv) quintessence scenarios with automatic decoupling of the quintessence scalar to ordinary matter, but not dark matter are obtained (2) For theories or extended objects, the use of a measure of integration independent of the metric leads to (i) dynamical tension, (ii) string models of non abelian confinement (iii) The possibility of new Weyl invariant light-like branes (WTT.L branes). These Will branes dynamically adjust themselves to sit at black hole horizons and in the context of higher dimensional theories can provide examples of massless 4-D particles with nontrivial Kaluza Klein quantum numbers, (3) In Bronx and Kaluza Klein scenarios, the use of a measure independent of the metric makes it possible to construct naturally models where only the extra dimensions get curved and the 4-D observable space-time remain flat

Macroscopic theory of superconductors

International Nuclear Information System (INIS)

Carr, W.J. Jr.

1981-01-01

A macroscopic theory for bulk superconductors is developed in the framework of the theory for other magnetic materials, where ''magnetization'' current is separated from ''free'' current on the basis of scale. This contrasts with the usual separation into equilibrium and nonequilibrium currents. In the present approach magnetization, on a large macroscopic scale, results from the vortex current, while the Meissner current and other surface currents are surface contributions to the Maxwell j. The results are important for the development of thermodynamics in type-II superconductors. The advantage of the description developed here is that magnetization becomes a local concept and its associated magnetic field can be given physical meaning

Toward finite quantum field theories

International Nuclear Information System (INIS)

Rajpoot, S.; Taylor, J.G.

1986-01-01

The properties that make the N=4 super Yang-Mills theory free from ultraviolet divergences are (i) a universal coupling for gauge and matter interactions, (ii) anomaly-free representations, (iii) no charge renormalization, and (iv) if masses are explicitly introduced into the theory, then these are required to satisfy the mass-squared supertrace sum rule Σsub(s=0.1/2)(-1)sup(2s+1)(2s+1)M 2 sub(s)=O. Finite N=2 theories are found to satisfy the above criteria. The missing member in this class of field theories are finite field theories consisting of N=1 superfields. These theories are discussed in the light of the above finiteness properties. In particular, the representations of all simple classical groups satisfying the anomaly-free and no-charge renormalization conditions for finite N=1 field theories are discussed. A consequence of these restrictions on the allowed representations is that an N=1 finite SU(5)-based model of strong and electroweak interactions can contain at most five conventional families of quarks and leptons, a constraint almost compatible with the one deduced from cosmological arguments. (author)

Exactly renormalizable model in quantum field theory. II. The physical-particle representation

NARCIS (Netherlands)

Ruijgrok, Th.W.

1958-01-01

For the simplified model of quantum field theory discussed in a previous paper it is shown how the physical particles can be properly described by means of the so-called asymptotically stationary (a.s.) states. It is possible by formulating the theory in terms of these a.s. states to express it

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

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

Investigation of possible observable e ects in a proposed theory of physics

Energy Technology Data Exchange (ETDEWEB)

Freidan, Daniel [State Univ. of New Jersey, Piscataway, NJ (United States)

2015-03-31

The work supported by this grant produced rigorous mathematical results on what is possible in quantum field theory. Quantum field theory is the well-established mathematical language for fundamental particle physics, for critical phenomena in condensed matter physics, and for Physical Mathematics (the numerous branches of Mathematics that have benefitted from ideas, constructions, and conjectures imported from Theoretical Physics). Proving rigorous constraints on what is possible in quantum field theories thus guides the field, puts actual constraints on what is physically possible in physical or mathematical systems described by quantum field theories, and saves the community the effort of trying to do what is proved impossible. Results were obtained in two dimensional qft (describing, e.g., quantum circuits) and in higher dimensional qft. Rigorous bounds were derived on basic quantities in 2d conformal field theories, i.e., in 2d critical phenomena. Conformal field theories are the basic objects in quantum field theory, the scale invariant theories describing renormalization group fixed points from which all qfts flow. The first known lower bounds on the 2d boundary entropy were found. This is the entropy- information content- in junctions in critical quantum circuits. For dimensions d > 2, a no-go theorem was proved on the possibilities of Cauchy fields, which are the analogs of the holomorphic fields in d = 2 dimensions, which have had enormously useful applications in Physics and Mathematics over the last four decades. This closed o the possibility of finding analogously rich theories in dimensions above 2. The work of two postdoctoral research fellows was partially supported by this grant. Both have gone on to tenure track positions.

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.

Covariant field theory of closed superstrings

International Nuclear Information System (INIS)

Siopsis, G.

1989-01-01

The authors construct covariant field theories of both type-II and heterotic strings. Toroidal compactification is also considered. The interaction vertices are based on Witten's vertex representing three strings interacting at the mid-point. For closed strings, the authors thus obtain a bilocal interaction

Introduction to modern theoretical physics. Volume II. Quantum theory and statistical physics

International Nuclear Information System (INIS)

Harris, E.G.

1975-01-01

The topics discussed include the history and principles, some solvable problems, and symmetry in quantum mechanics, interference phenomena, approximation methods, some applications of nonrelativistic quantum mechanics, relativistic wave equations, quantum theory of radiation, second quantization, elementary particles and their interactions, thermodynamics, equilibrium statistical mechanics and its applications, the kinetic theory of gases, and collective phenomena

Prediction of CMEs and Type II Bursts from Sun to Earth

Science.gov (United States)

Cairns, I. H.; Schmidt, J. M.; Gopalswamy, N.; van der Holst, B.

2017-12-01

Most major space weather events are due to fast CMEs and their shocks interacting with Earth's magnetosphere. SImilarly, type II solar radio bursts are well-known signatures of CMEs and their shocks moving through the corona and solar wind. The properties of the space weather events and the type II radio bursts depend sensitively on the CME velocity, shape, and evolution as functions of position and time, as well as on the magnetic field vector in the coronal and solar wind plasma, downstream of the CME shock, and inside the CME. We report simulations of CMEs and type II bursts from the Sun to Earth with the Space Weather Modelling Framework (2015 and 2016 versions), set up carefully using relevant data, and a kinetic radio emission theory. Excellent agreement between observations, simulations, and theory are found for the coronal (metric) type II burst of 7 September 2014 and associated CME, including the lack of radio emission in the solar wind beyond about 10 solar radii. Similarly, simulation of a CME and type II burst from the Sun to 1 AU over the period 29 November - 1 December 2013 yield excellent agreement for the radio burst from 10 MHz to 30 kHz for STEREO A and B and Wind, arrival of the CME at STEREO A within 1 hour reported time, deceleration of the CME in agreement with the Gopalswamy et al. [2011] observational analyses, and Bz rotations at STEREO A from upstream of the CME shock to within the CME. These results provide strong support for the type II theory and also that the Space WeatherModeling Framework can accurately predict the properties and evolution of CMEs and the interplanetary magnetic field and plasma from the Sun to 1 AU when sufficiently carefully initialized.

αII-spectrin and βII-spectrin do not affect TGFβ1-induced myofibroblast differentiation.

Science.gov (United States)

Piersma, Bram; Wouters, Olaf Y; Bank, Ruud A

2018-05-03

Mechanosensing of fibroblasts plays a key role in the development of fibrosis. So far, no effective treatments are available to treat this devastating disorder. Spectrins regulate cell morphology and are potential mechanosensors in a variety of non-erythroid cells, but little is known about the role of spectrins in fibroblasts. We investigate whether αII- and βII-spectrin are required for the phenotypic properties of adult human dermal (myo)fibroblasts. Knockdown of αII- or βII-spectrin in fibroblasts did not affect cell adhesion, cell size and YAP nuclear/cytosolic localization. We further investigated whether αII- and βII-spectrin play a role in the phenotypical switch from fibroblasts to myofibroblasts under the influence of the pro-fibrotic cytokine TGFβ1. Knockdown of spectrins did not affect myofibroblast formation, nor did we observe changes in the organization of αSMA stress fibers. Focal adhesion assembly was unaffected by spectrin deficiency, as was collagen type I mRNA expression and protein deposition. Wound closure was unaffected as well, showing that important functional properties of myofibroblasts are unchanged without αII- or βII-spectrin. In fact, fibroblasts stimulated with TGFβ1 demonstrated significantly lower endogenous mRNA levels of αII- and βII-spectrin. Taken together, despite the diverse roles of spectrins in a variety of other cells, αII- and βII-spectrin do not regulate cell adhesion, cell size and YAP localization in human dermal fibroblasts and are not required for the dermal myofibroblast phenotypical switch.

A succession of theories: purging redundancy from disturbance theory.

Science.gov (United States)

Pulsford, Stephanie A; Lindenmayer, David B; Driscoll, Don A

2016-02-01

The topics of succession and post-disturbance ecosystem recovery have a long and convoluted history. There is extensive redundancy within this body of theory, which has resulted in confusion, and the links among theories have not been adequately drawn. This review aims to distil the unique ideas from the array of theory related to ecosystem change in response to disturbance. This will help to reduce redundancy, and improve communication and understanding between researchers. We first outline the broad range of concepts that have developed over the past century to describe community change in response to disturbance. The body of work spans overlapping succession concepts presented by Clements in 1916, Egler in 1954, and Connell and Slatyer in 1977. Other theories describing community change include state and transition models, biological legacy theory, and the application of functional traits to predict responses to disturbance. Second, we identify areas of overlap of these theories, in addition to highlighting the conceptual and taxonomic limitations of each. In aligning each of these theories with one another, the limited scope and relative inflexibility of some theories becomes apparent, and redundancy becomes explicit. We identify a set of unique concepts to describe the range of mechanisms driving ecosystem responses to disturbance. We present a schematic model of our proposed synthesis which brings together the range of unique mechanisms that were identified in our review. The model describes five main mechanisms of transition away from a post-disturbance community: (i) pulse events with rapid state shifts; (ii) stochastic community drift; (iii) facilitation; (iv) competition; and (v) the influence of the initial composition of a post-disturbance community. In addition, stabilising processes such as biological legacies, inhibition or continuing disturbance may prevent a transition between community types. Integrating these six mechanisms with the functional

Molecular structure, spectroscopic studies, and coppersbnd oxygen bond strength of α-methyl and α-ethyl derivatives of copper (II) acetylacetonate; Experimental and theoretical approach

Science.gov (United States)

Seyedkatouli, Seyedabdollah; Vakili, Mohammad; Tayyari, Sayyed Faramarz; Afzali, Raheleh

2018-05-01

This paper presents a combined experimental and theoretical study on the Cusbnd O bond strength of copper (II) α-methylacetylacetonate, Cu(3-Meacac)2, and copper (II) α-ethylacetylacetonate, Cu(3-Etacac)2, complexes in comparison to that in copper (II) acetylacetonate, Cu(acac)2. For this purpose, the molecular structure, UV spectra, and complete vibrational assignment of target molecules were investigated by DFT, Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis at the B3LYP/6-311G* level of theory. The mentioned results are compared with those in Cu(acac)2. Fourier transform-Raman, IR, and UV spectra of these complexes have been also recorded. A complete assignment of the observed band frequencies has been done. All theoretical and experimental spectroscopic results are consisting with a stronger metal-oxygen bond in Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes compared with Cu(acac)2. In addition, these results confirm that there is no significant difference between the Cusbnd O bond strength of the Cu(3-Meacac)2 and Cu(3-Etacac)2 complexes.

Investigation of the metal binding site in methionine aminopeptidase by density functional theory

DEFF Research Database (Denmark)

Jørgensen, Anne Techau; Norrby, Per-Ola; Liljefors, Tommy

2002-01-01

All methionine aminopeptidases exhibit the same conserved metal binding site. The structure of this site with either Co2+ ions or Zn2+ ions was investigated using density functional theory. The calculations showed that the structure of the site was not influenced by the identity of the metal ions....... This was the case for both of the systems studied; one based on the X-ray structure of the human methionine aminopeptidase type 2 (hMetAP-2) and the other based on the X-ray structure of the E. coli methionine aminopeptidase type 1 (eMetAP-1). Another important structural issue is the identity of the bridging...

String field theory. Algebraic structure, deformation properties and superstrings

International Nuclear Information System (INIS)

Muenster, Korbinian

2013-01-01

This thesis discusses several aspects of string field theory. The first issue is bosonic open-closed string field theory and its associated algebraic structure - the quantum open-closed homotopy algebra. We describe the quantum open-closed homotopy algebra in the framework of homotopy involutive Lie bialgebras, as a morphism from the loop homotopy Lie algebra of closed string to the involutive Lie bialgebra on the Hochschild complex of open strings. The formulation of the classical/quantum open-closed homotopy algebra in terms of a morphism from the closed string algebra to the open string Hochschild complex reveals deformation properties of closed strings on open string field theory. In particular, we show that inequivalent classical open string field theories are parametrized by closed string backgrounds up to gauge transformations. At the quantum level the correspondence is obstructed, but for other realizations such as the topological string, a non-trivial correspondence persists. Furthermore, we proof the decomposition theorem for the loop homotopy Lie algebra of closed string field theory, which implies uniqueness of closed string field theory on a fixed conformal background. Second, the construction of string field theory can be rephrased in terms of operads. In particular, we show that the formulation of string field theory splits into two parts: The first part is based solely on the moduli space of world sheets and ensures that the perturbative string amplitudes are recovered via Feynman rules. The second part requires a choice of background and determines the real string field theory vertices. Each of these parts can be described equivalently as a morphism between appropriate cyclic and modular operads, at the classical and quantum level respectively. The algebraic structure of string field theory is then encoded in the composition of these two morphisms. Finally, we outline the construction of type II superstring field theory. Specific features of the

Minimal string theories and integrable hierarchies

Science.gov (United States)

Iyer, Ramakrishnan

-perturbative definition for the first time. Notably, we discover that the Painleve IV equation plays a key role in organizing the string theory physics, joining its siblings, Painleve I and II, whose roles have previously been identified in this minimal string context. We then present evidence that the conjectured type II theories have smooth non-perturbative solutions, connecting two perturbative asymptotic regimes, in a 't Hooft limit. Our technique also demonstrates evidence for new minimal string theories that are not apparent in a perturbative analysis.

Induced QCD I: theory

Energy Technology Data Exchange (ETDEWEB)

Brandt, Bastian B. [Institute for Theoretical Physics, Goethe-University of Frankfurt,60438 Frankfurt (Germany); Institute for Theoretical Physics, University of Regensburg,93040 Regensburg (Germany); Lohmayer, Robert; Wettig, Tilo [Institute for Theoretical Physics, University of Regensburg,93040 Regensburg (Germany)

2016-11-14

We explore an alternative discretization of continuum SU(N{sub c}) Yang-Mills theory on a Euclidean spacetime lattice, originally introduced by Budzcies and Zirnbauer. In this discretization the self-interactions of the gauge field are induced by a path integral over N{sub b} auxiliary boson fields, which are coupled linearly to the gauge field. The main progress compared to earlier approaches is that N{sub b} can be as small as N{sub c}. In the present paper we (i) extend the proof that the continuum limit of the new discretization reproduces Yang-Mills theory in two dimensions from gauge group U(N{sub c}) to SU(N{sub c}), (ii) derive refined bounds on N{sub b} for non-integer values, and (iii) perform a perturbative calculation to match the bare parameter of the induced gauge theory to the standard lattice coupling. In follow-up papers we will present numerical evidence in support of the conjecture that the induced gauge theory reproduces Yang-Mills theory also in three and four dimensions, and explore the possibility to integrate out the gauge fields to arrive at a dual formulation of lattice QCD.

Macroscopic and microscopic investigation of Ni(II) sequestration on diatomite by batch, XPS, and EXAFS techniques.

Science.gov (United States)

Sheng, Guodong; Yang, Shitong; Sheng, Jiang; Hu, Jun; Tan, Xiaoli; Wang, Xiangke

2011-09-15

Sequestration of Ni(II) on diatomite as a function of time, pH, and temperature was investigated by batch, XPS, and EXAFS techniques. The ionic strength-dependent sorption at pH < 7.0 was consistent with outer-sphere surface complexation, while the ionic strength-independent sorption at pH = 7.0-8.6 was indicative of inner-sphere surface complexation. EXAFS results indicated that the adsorbed Ni(II) consisted of ∼6 O at R(Ni-O) ≈ 2.05 Å. EXAFS analysis from the second shell suggested that three phenomena occurred at the diatomite/water interface: (1) outer-sphere and/or inner-sphere complexation; (2) dissolution of Si which is the rate limiting step during Ni uptake; and (3) extensive growth of surface (co)precipitates. Under acidic conditions, outer-sphere complexation is the main mechanism controlling Ni uptake, which is in good agreement with the macroscopic results. At contact time of 1 h or 1 day or pH = 7.0-8.0, surface coprecipitates occur concurrently with inner-sphere complexes on diatomite surface, whereas at contact time of 1 month or pH = 10.0, surface (co)precipitates dominate Ni uptake. Furthermore, surface loading increases with temperature increasing, and surface coprecipitates become the dominant mechanism at elevated temperature. The results are important to understand Ni interaction with minerals at the solid-water interface, which is helpful to evaluate the mobility of Ni(II) in the natural environment.

Theory of mind for processing unexpected events across contexts.

Science.gov (United States)

Dungan, James A; Stepanovic, Michael; Young, Liane

2016-08-01

Theory of mind, or mental state reasoning, may be particularly useful for making sense of unexpected events. Here, we investigated unexpected behavior across both social and non-social contexts in order to characterize the precise role of theory of mind in processing unexpected events. We used functional magnetic resonance imaging to examine how people respond to unexpected outcomes when initial expectations were based on (i) an object's prior behavior, (ii) an agent's prior behavior and (iii) an agent's mental states. Consistent with prior work, brain regions for theory of mind were preferentially recruited when people first formed expectations about social agents vs non-social objects. Critically, unexpected vs expected outcomes elicited greater activity in dorsomedial prefrontal cortex, which also discriminated in its spatial pattern of activity between unexpected and expected outcomes for social events. In contrast, social vs non-social events elicited greater activity in precuneus across both expected and unexpected outcomes. Finally, given prior information about an agent's behavior, unexpected vs expected outcomes elicited an especially robust response in right temporoparietal junction, and the magnitude of this difference across participants correlated negatively with autistic-like traits. Together, these findings illuminate the distinct contributions of brain regions for theory of mind for processing unexpected events across contexts. © The Author (2016). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Theory of Moxon-Rae type detectors. II

International Nuclear Information System (INIS)

Malik, S.S.; Majkrzak, C.F.

1975-01-01

Theoretical development of the Moxon-Rae detector's detection mechanism has been extended to include photoelectric effect and pair production for (γ,e) processes in addition to the previously considered Compton scattering. Further the converters now include Al and Pb along with C that was treated in the earlier theory. Quantitative calculations of the electron production probability, fsup((1)) (E,t) and the electron transmission probability, fsup((2)) (E,t) have been made for C, Al and Pb converters for photon energy Esub(γ) up to 10 MeV. A comparison of the fsup((1)) (E,t) fsup((2)) (E,t) values with the recently published Monte Carlo calculations of the response of Moxon-Rae detectors indicates that the two sets of values agree rather well. Various parameters useful for similar calculations, employing other converters, are also included. (Auth.)

Weak Quantum Theory: Formal Framework and Selected Applications

International Nuclear Information System (INIS)

Atmanspacher, Harald; Filk, Thomas; Roemer, Hartmann

2006-01-01

Two key concepts of quantum theory, complementarity and entanglement, are considered with respect to their significance in and beyond physics. An axiomatically formalized, weak version of quantum theory, more general than the ordinary quantum theory of physical systems, is described. Its mathematical structure generalizes the algebraic approach to ordinary quantum theory. The crucial formal feature leading to complementarity and entanglement is the non-commutativity of observables.The ordinary Hilbert space quantum mechanics can be recovered by stepwise adding the necessary features. This provides a hierarchy of formal frameworks of decreasing generality and increasing specificity. Two concrete applications, more specific than weak quantum theory and more general than ordinary quantum theory, are discussed: (i) complementarity and entanglement in classical dynamical systems, and (ii) complementarity and entanglement in the bistable perception of ambiguous stimuli

Investigating the effect of ascorbate on the Fe(II)-catalyzed transformation of the poorly crystalline iron mineral ferrihydrite.

Science.gov (United States)

Xiao, Wei; Jones, Adele M; Collins, Richard N; Waite, T David

2018-05-09

The inorganic core of the iron storage protein, ferritin, is recognized as being analogous to the poorly crystalline iron mineral, ferrihydrite (Fh). Fh is also abundant in soils where it is central to the redox cycling of particular soil contaminants and trace elements. In geochemical circles, it is recognized that Fh can undergo Fe(II)-catalyzed transformation to form more crystalline iron minerals, vastly altering the reactivity of the iron oxide and, in some cases, the redox poise of the system. Of relevance to both geochemical and biological systems, we investigate here if the naturally occurring reducing agent, ascorbate, can effect such an Fe(II)-catalyzed transformation of Fh at 25 °C and circumneutral pH. The transformation of ferrihydrite to possible secondary Fe(III) mineralization products was quantified using Fourier transform infrared (FTIR) spectroscopy, with supporting data obtained using X-ray absorbance spectroscopy (XAS) and X-ray diffraction (XRD). Whilst the amount of Fe(II) formed in the presence of ascorbate has resulted in Fh transformation in previous studies, no transformation of Fh to more crystalline Fe(III) (oxyhydr)oxides was observed in this study. Further experiments indicated this was due to the ability of ascorbate to inhibit the formation of goethite, lepidocrocite and magnetite. The manner in which ascorbate associated with Fh was investigated using FTIR and total organic carbon (TOC) analysis. The majority of ascorbate was found to adsorb to the Fh surface under anoxic conditions but, under oxic conditions, ascorbate was initially adsorbed then became incorporated within the Fe(III) (oxyhydr)oxide structure (i.e., co-precipitated) over time. Copyright © 2018 Elsevier B.V. All rights reserved.

New Mn(II, Ni(II, Cd(II, Pb(II complexes with 2-methylbenzimidazole and other ligands. Synthesis, spectroscopic characterization, crystal structure, magnetic susceptibility and biological activity studies

Directory of Open Access Journals (Sweden)

Shayma A. Shaker

2016-11-01

Full Text Available Synthesis and characterization of Mn(II, Ni(II, Cd(II and Pb(II mixed ligand complexes of 2-methylbenzimidazole with other ligands have been reported. The structure of the ligands and their complexes was investigated using elemental analysis, IR, UV–Vis, (1H, 13C NMR spectroscopy, molar conductivity and magnetic susceptibility measurements. In all the studies of complexes, the 2-methylbenzimidazole behaves as a neutral monodentate ligand which is coordinated with the metal ions through the N atom. While benzotriazole behaves as a neutral bidentate ligand which is coordinated with the Ni(II ion through the two N atoms. Moreover, the N-acetylglycine behaves as a bidentate ligand which is coordinated with the Mn(II, Ni(II and Pb(II ions through the N atom and the terminal carboxyl oxygen atom. The magnetic and spectral data indicate the tetrahedral geometry for Mn(II complex, irregular tetrahedral geometry for Pb(II complex and octahedral geometry for Ni(II complex. The X-ray single crystal diffraction method was used to confirm a centrosymmetric dinuclear Cd(II complex as each two metal ions are linked by a pair of thiocyanate N = S bridge. Two 2-methylbenzimidazole N-atom donors and one terminal thiocyanate N atom complete a highly distorted square pyramid geometry around the Cd atom. Besides, different cell types were used to determine the inhibitory effect of Mn(II, Ni(II, Cd(II and Pb(II complexes on cell growth using MTT assay. Cd(II complex showed cytotoxic effect on various types of cancer cell lines with different EC50 values.

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…

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

Science.gov (United States)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

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.

Levels of Cd (II, Mn (II, Pb (II, Cu (II, and Zn (II in Common Buzzard (Buteo buteo from Sicily (Italy by Derivative Stripping Potentiometry

Directory of Open Access Journals (Sweden)

P. Licata

2010-01-01

Full Text Available The purpose of this study was to determine the concentrations of heavy metals (Cd, Pb, Cu, Mn, and Zn in different organs (liver, kidney, muscle, lung, skin, and feathers of buzzards (Buteo buteo, utilized as a “biological indicator” for environmental contamination, from different areas of Sicily and to investigate the relationships between birds sex, age, and weight and metal levels in these samples. All samples of common buzzards were collected at the “Recovery Center of Wild Fauna” of Palermo, through the Zooprophilactic Institute. Potentiometric stripping analysis (PSA was used to determine the content of Cd(II, Cu(II, Mn(II, Pb(II, and Zn(II in bird tissues. For toxic metals, the highest levels of Pb were in liver and those of Cd in lung; Zn levels were higher than Cu and Mn in all tissues analyzed. The concentrations in liver, lung, kidney, and muscle could be considered as an indicative of chronic exposure to metals while the presence of metals in skin could be consequential to storing and elimination processes. The found concentrations of metals in the studied matrices required a highly sensitive method for their determination and a simple sample preparation procedure, and the proposed method was well suited for this purpose.

Optical investigations and control of spindynamics in Mn doped II-VI quantum dots

International Nuclear Information System (INIS)

Schmidt, Thomas

2009-01-01

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.)

Could reggeon field theory be an effective theory for QCD in the Regge limit?

Energy Technology Data Exchange (ETDEWEB)

Bartels, Jochen [II. Institut für Theoretische Physik, Universität Hamburg, Luruper Chaussee 149, D-22761 Hamburg (Germany); Contreras, Carlos [Departamento de Fisica, Universidad Tecnica Federico Santa Maria, Avda. España 1680, Casilla 110-V, Valparaiso (Chile); Vacca, G.P. [INFN Sezione di Bologna, DIFA, Via Irnerio 46, I-40126 Bologna (Italy)

2016-03-30

In this paper we investigate the possibility whether, in the extreme limit of high energies and large transverse distances, reggeon field theory might serve as an effective theory of high energy scattering for strong interactions. We analyse the functional renormalization group equations (flow equations) of reggeon field theory and search for fixed points in the space of (local) reggeon field theories. We study in complementary ways the candidate for the scaling solution, investigate its main properties and briefly discuss possible physical interpretations.

A course in mathematical statistics and large sample theory

CERN Document Server

Bhattacharya, Rabi; Patrangenaru, Victor

2016-01-01

This graduate-level textbook is primarily aimed at graduate students of statistics, mathematics, science, and engineering who have had an undergraduate course in statistics, an upper division course in analysis, and some acquaintance with measure theoretic probability. It provides a rigorous presentation of the core of mathematical statistics. Part I of this book constitutes a one-semester course on basic parametric mathematical statistics. Part II deals with the large sample theory of statistics — parametric and nonparametric, and its contents may be covered in one semester as well. Part III provides brief accounts of a number of topics of current interest for practitioners and other disciplines whose work involves statistical methods. Large Sample theory with many worked examples, numerical calculations, and simulations to illustrate theory Appendices provide ready access to a number of standard results, with many proofs Solutions given to a number of selected exercises from Part I Part II exercises with ...

Shedding light on the photophysical properties of newly designed platinum(II) complexes by adding substituents on functionalized ligands as highly efficient OLED emitters from a theoretical viewpoint

Energy Technology Data Exchange (ETDEWEB)

Li, Jieqiong [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Wang, Li, E-mail: chemwangl@henu.edu.cn [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); Wang, Xin [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China); He, Chaozheng, E-mail: hecz2013@nynu.edu.cn [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Zhang, Jinglai, E-mail: zhangjinglai@henu.edu.cn [Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan 475004 (China)

2015-08-01

The phosphorescent properties of three synthesized and three new designed platinum(II) complexes are focused on in this work. To reveal their structure–property relationships, a density functional theory/time-dependent density functional theory (DFT/TDDFT) investigation is performed on the geometric and electronic structures, absorption and emission spectra. The electroluminescent (EL) properties are evaluated by the ionization potential (IP), electron affinity (EA), and reorganization energy (λ). Furthermore, the radiative rate constant (k{sub r}) is qualitatively elucidated by various factors including the strength of the SOC interaction between the higher-lying singlet excited states (S{sub n}) and the T{sub 1} state, the oscillator strength (f) of the S{sub n} states that can couple with the T{sub 1} state, and the energy separation between the coupled states. A combined analysis of various elements that could affect the phosphorescent efficiency is beneficial to exploring efficient triplet phosphors in OLEDs. Consequently, complexes Pt-1 and 1 would be more suitable blue-emitting phosphorescent materials with balance of EL properties and acceptable quantum yields. - Graphical abstract: Display Omitted - Highlights: • The absorption and phosphorescence spectra of Pt(II) complexes are investigated. • Their Φ{sub em}, IP, EA, and reorganization energy are compared. • Three new Pt(II) complexes are designed.

String theory and water waves

International Nuclear Information System (INIS)

Iyer, Ramakrishnan; Johnson, Clifford V; Pennington, Jeffrey S

2011-01-01

We uncover a remarkable role that an infinite hierarchy of nonlinear differential equations plays in organizing and connecting certain c-hat <1 string theories non-perturbatively. We are able to embed the type 0A and 0B (A, A) minimal string theories into this single framework. The string theories arise as special limits of a rich system of equations underpinned by an integrable system known as the dispersive water wave hierarchy. We observe that there are several other string-like limits of the system, and conjecture that some of them are type IIA and IIB (A, D) minimal string backgrounds. We explain how these and several string-like special points arise and are connected. In some cases, the framework endows the theories with a non-perturbative definition for the first time. Notably, we discover that the Painleve IV equation plays a key role in organizing the string theory physics, joining its siblings, Painleve I and II, whose roles have previously been identified in this minimal string context.

Contemporary theories of democracy

Directory of Open Access Journals (Sweden)

Mladenović Ivan

2008-01-01

Full Text Available The aim of this paper is two-fold: first, to analyze several contemporary theories of democracy, and secondly, to propose a theoretical framework for further investigations based on analyzed theories. The following four theories will be analyzed: pluralism, social choice theory, deliberative democracy and participatory democracy.

Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization

International Nuclear Information System (INIS)

Lobello, Maria Grazia; Fantacci, Simona; Manfredi, Norberto; Coluccini, Carmine; Abbotto, Alessandro; Nazeeruddin, Mohammed K.; De Angelis, Filippo

2014-01-01

We report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensitizer by three carboxylic groups, yet allowing for tunable optimization of their electronic and optical properties by selective substitution at one of the 4-4′ positions of a single bipyridine ligand with π-excessive heteroaromatic groups. We used Density Functional Theory/Time Dependent Density Functional Theory calculations to analyze the electronic structure and optical properties of the dye and to investigate the dye adsorption mode on a TiO 2 nanoparticle model. Our results show that we are effectively able to introduce three carboxylic anchoring units into the dye and achieve at the same time an enhanced dye light harvesting, demonstrating the design concept. As a drawback of this type of dyes, the synthesis leads to a mixture of dye isomers, which are rather tedious to separate. - Highlights: • We designed heteroleptic Ru(II) sensitizers with three carboxylic anchoring groups. • The three carboxylic anchoring groups are essential for high open circuit potentials. • Introduction of the mixed bipyridine ligand increases the dye light absorption. • Computational simulations confirm the three anchoring sites on TiO 2

Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization

Energy Technology Data Exchange (ETDEWEB)

Lobello, Maria Grazia; Fantacci, Simona [Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Via elce di Sotto 8, I-06213 Perugia (Italy); Manfredi, Norberto; Coluccini, Carmine [Department of Materials Science and Milano-Bicocca Solar Energy Research Center-MIB-Solar, University of Milano-Bicocca and INSTM, Via Cozzi 53, I-20125 Milano (Italy); Abbotto, Alessandro, E-mail: alessandro.abbotto@unimib.it [Department of Materials Science and Milano-Bicocca Solar Energy Research Center-MIB-Solar, University of Milano-Bicocca and INSTM, Via Cozzi 53, I-20125 Milano (Italy); Nazeeruddin, Mohammed K., E-mail: mdkhaja.nazeeruddin@epfl.ch [Laboratory for Photonics and Interfaces, Station 6, Institute of Chemical Sciences and Engineering, School of Basic Sciences, Swiss Federal Institute of Technology, CH-1015 Lausanne (Switzerland); De Angelis, Filippo, E-mail: filippo@thch.unipg.it [Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari, Via elce di Sotto 8, I-06213 Perugia (Italy)

2014-06-02

We report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensitizer by three carboxylic groups, yet allowing for tunable optimization of their electronic and optical properties by selective substitution at one of the 4-4′ positions of a single bipyridine ligand with π-excessive heteroaromatic groups. We used Density Functional Theory/Time Dependent Density Functional Theory calculations to analyze the electronic structure and optical properties of the dye and to investigate the dye adsorption mode on a TiO{sub 2} nanoparticle model. Our results show that we are effectively able to introduce three carboxylic anchoring units into the dye and achieve at the same time an enhanced dye light harvesting, demonstrating the design concept. As a drawback of this type of dyes, the synthesis leads to a mixture of dye isomers, which are rather tedious to separate. - Highlights: • We designed heteroleptic Ru(II) sensitizers with three carboxylic anchoring groups. • The three carboxylic anchoring groups are essential for high open circuit potentials. • Introduction of the mixed bipyridine ligand increases the dye light absorption. • Computational simulations confirm the three anchoring sites on TiO{sub 2}.

Building Theory for Management Science and Practice

DEFF Research Database (Denmark)

Sanchez, Ron; Heene, Aimé

2017-01-01

In this paper we examine some fundamental epistemological issues in building theory for applied management science, by which we mean theory that can be usefully applied in a scientific approach to management research and practice. We first define and distinguish “grand theory” from “mid......-range theory” in the social and management sciences. We then elaborate and contrast epistemologies for (i) building “grand theory” intended to be applicable to all cases and contexts, and (ii) building “mid-range theory” intended to apply to specific kinds of contexts. We illustrate the epistemological...... challenges in building grand theory in management science by considering important differences in the abilities of two “grand theories” in strategic management – industry structure theory and firm resources theory – to support development of conceptually consistent models and propositions for empirical...

Abelian 2-form gauge theory: special features

International Nuclear Information System (INIS)

Malik, R P

2003-01-01

It is shown that the four (3 + 1)-dimensional (4D) free Abelian 2-form gauge theory provides an example of (i) a class of field theoretical models for the Hodge theory, and (ii) a possible candidate for the quasi-topological field theory (q-TFT). Despite many striking similarities with some of the key topological features of the two (1 + 1)-dimensional (2D) free Abelian (and self-interacting non-Abelian) gauge theories, it turns out that the 4D free Abelian 2-form gauge theory is not an exact TFT. To corroborate this conclusion, some of the key issues are discussed. In particular, it is shown that the (anti-)BRST and (anti-)co-BRST invariant quantities of the 4D 2-form Abelian gauge theory obey recursion relations that are reminiscent of the exact TFTs but the Lagrangian density of this theory is not found to be able to be expressed as the sum of (anti-)BRST and (anti-)co-BRST exact quantities as is the case with the topological 2D free Abelian (and self-interacting non-Abelian) gauge theories

Constructive tensorial group field theory II: the {U(1)-T^4_4} model

Science.gov (United States)

Lahoche, Vincent

2018-05-01

In this paper, we continue our program of non-pertubative constructions of tensorial group field theories (TGFT). We prove analyticity and Borel summability in a suitable domain of the coupling constant of the simplest super-renormalizable TGFT which contains some ultraviolet divergencies, namely the color-symmetric quartic melonic rank-four model with Abelian gauge invariance, nicknamed . We use a multiscale loop vertex expansion. It is an extension of the loop vertex expansion (the basic constructive technique for non-local theories) which is required for theories that involve non-trivial renormalization.

P value and the theory of hypothesis testing: an explanation for new researchers.

Science.gov (United States)

Biau, David Jean; Jolles, Brigitte M; Porcher, Raphaël

2010-03-01

In the 1920s, Ronald Fisher developed the theory behind the p value and Jerzy Neyman and Egon Pearson developed the theory of hypothesis testing. These distinct theories have provided researchers important quantitative tools to confirm or refute their hypotheses. The p value is the probability to obtain an effect equal to or more extreme than the one observed presuming the null hypothesis of no effect is true; it gives researchers a measure of the strength of evidence against the null hypothesis. As commonly used, investigators will select a threshold p value below which they will reject the null hypothesis. The theory of hypothesis testing allows researchers to reject a null hypothesis in favor of an alternative hypothesis of some effect. As commonly used, investigators choose Type I error (rejecting the null hypothesis when it is true) and Type II error (accepting the null hypothesis when it is false) levels and determine some critical region. If the test statistic falls into that critical region, the null hypothesis is rejected in favor of the alternative hypothesis. Despite similarities between the two, the p value and the theory of hypothesis testing are different theories that often are misunderstood and confused, leading researchers to improper conclusions. Perhaps the most common misconception is to consider the p value as the probability that the null hypothesis is true rather than the probability of obtaining the difference observed, or one that is more extreme, considering the null is true. Another concern is the risk that an important proportion of statistically significant results are falsely significant. Researchers should have a minimum understanding of these two theories so that they are better able to plan, conduct, interpret, and report scientific experiments.

The cosmological constant in the brane world of string theory on S{sup 1}/Z{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Wang Anzhong [GCAP-CASPER, Department of Physics, Baylor University, Waco, TX 76798-7316 (United States); Department of Theoretical Physics, State University of Rio de Janeiro, RJ (Brazil); LERMA/CNRS-FRE 2460, Universite Pierre et Marie Curie, ERGA, Boite 142, 4 Place Jussieu, 75005 Paris cedex 05 (France)], E-mail: anzhong_wang@baylor.edu; Santos, N.O. [LERMA/CNRS-FRE 2460, Universite Pierre et Marie Curie, ERGA, Boite 142, 4 Place Jussieu, 75005 Paris cedex 05 (France); School of Mathematical Sciences, Queen Mary, University of London, London E1 4NS (United Kingdom); Laboratorio Nacional de Computacao Cientifica, 25651-070 Petropolis RJ (Brazil)

2008-11-06

Orbifold branes in string theory are investigated, and the general field equations both outside and on the branes are given explicitly for type II and heterotic string. The radion stability is studied using the Goldberger-Wise mechanism, and shown explicitly that it is stable. It is also found that the effective cosmological constant on each of the two branes can be easily lowered to its current observational value, using large extra dimensions. This is also true for type I string. Therefore, brane world of string theory provides a viable and built-in mechanism for solving the long-standing cosmological constant problem. Applying the formulas to cosmology, we obtain the generalized Friedmann equations on the branes.

Analysis of Mode II Crack in Bilayered Composite Beam

Science.gov (United States)

Rizov, Victor I.; Mladensky, Angel S.

2012-06-01

Mode II crack problem in cantilever bilayered composite beams is considered. Two configurations are analyzed. In the first configuration the crack arms have equal heights while in the second one the arms have different heights. The modulus of elasticity and the shear modulus of the beam un-cracked part in the former case and the moment of inertia in the latter are derived as functions of the two layers characteristics. The expressions for the strain energy release rate, G are obtained on the basis of the simple beam theory according to the hypotheses of linear elastic fracture mechanics. The validity of these expressions is established by comparison with a known solution. Parametrical investigations for the influence of the moduli of elasticity ratio as well as the moments of inertia ratio on the strain energy release rate are also performed. The present article is a part of comprehensive investigation in Fracture mechanics of composite beams.

Sociological Theory and Social Reality [ENG

Directory of Open Access Journals (Sweden)

JUAN DÍEZ NICOLÁS

2013-01-01

Full Text Available This paper pretends to demonstrate the complementary relations between three relatively recent sociological theories, each one of which explains a different aspect of the same social object: the origin, diffusion and change of social and cultural values, aiming at demonstrating that there is not such a thing as a sociological theory that explains all, but rather diverse theories that offer partial explanations of social reality. To that effect, and on the basis of the necessary relationship between theory and research, three different theories are evaluated separately: Hawley?s and Duncan?s theory of the social ecosystem, Galtung?s centre-periphery theory, and Inglehart?s theory of values? change in modern-industrial societies, offering theoretical and empirical evidence of their complementary relations, based on Spanish and international data. Social ecosystem and centre-periphery theories show a high level of generalization (through space and time and a high level of abstraction, though both can easily operationalize their main concepts through valid and reliable indicators. The theory of values? change, however, though showing a high level of generalization, is limited in time to the historical period after World War II, and also shows a high level of abstraction. Centre-periphery theory and values? change theory use individual and collective units of analysis, but social ecosystem theory only uses collective units, by definition. The three theories lead to the conclusion that ?security? values will gain a growing importance in present societies.

General Open Systems Theory and the Substrata-Factor Theory of Reading.

Science.gov (United States)

Kling, Martin

This study was designed to extend the generality of the Substrata-Factor Theory by two methods of investigation: (1) theoretically, to est"blish the validity of the hypothesis that an isomorphic relationship exists between the Substrata-Factor Theory and the General Open Systems Theory, and (2) experimentally, to disc"ver through a…

Density functional theory investigation of two-dimensional dipolar fermions in a harmonic trap

International Nuclear Information System (INIS)

Ustunel, Hande; Abedinpour, Saeed H; Tanatar, B

2014-01-01

We investigate the behavior of polarized dipolar fermions in a two-dimensional harmonic trap in the framework of the density functional theory (DFT) formalism using the local density approximation. We treat only a few particles interacting moderately. Important results were deduced concerning key characteristics of the system such as total energy and particle density. Our results indicate that, at variance with Coulombic systems, the exchange- correlation component was found to provide a large contribution to the total energy for a large range of interaction strengths and particle numbers. In addition, the density profiles of the dipoles are shown to display important features around the origin that is not possible to capture by earlier, simpler treatments of such systems

Comparing cosmic web classifiers using information theory

Energy Technology Data Exchange (ETDEWEB)

Leclercq, Florent [Institute of Cosmology and Gravitation (ICG), University of Portsmouth, Dennis Sciama Building, Burnaby Road, Portsmouth PO1 3FX (United Kingdom); Lavaux, Guilhem; Wandelt, Benjamin [Institut d' Astrophysique de Paris (IAP), UMR 7095, CNRS – UPMC Université Paris 6, Sorbonne Universités, 98bis boulevard Arago, F-75014 Paris (France); Jasche, Jens, E-mail: florent.leclercq@polytechnique.org, E-mail: lavaux@iap.fr, E-mail: j.jasche@tum.de, E-mail: wandelt@iap.fr [Excellence Cluster Universe, Technische Universität München, Boltzmannstrasse 2, D-85748 Garching (Germany)

2016-08-01

We introduce a decision scheme for optimally choosing a classifier, which segments the cosmic web into different structure types (voids, sheets, filaments, and clusters). Our framework, based on information theory, accounts for the design aims of different classes of possible applications: (i) parameter inference, (ii) model selection, and (iii) prediction of new observations. As an illustration, we use cosmographic maps of web-types in the Sloan Digital Sky Survey to assess the relative performance of the classifiers T-WEB, DIVA and ORIGAMI for: (i) analyzing the morphology of the cosmic web, (ii) discriminating dark energy models, and (iii) predicting galaxy colors. Our study substantiates a data-supported connection between cosmic web analysis and information theory, and paves the path towards principled design of analysis procedures for the next generation of galaxy surveys. We have made the cosmic web maps, galaxy catalog, and analysis scripts used in this work publicly available.

Comparing cosmic web classifiers using information theory

International Nuclear Information System (INIS)

Leclercq, Florent; Lavaux, Guilhem; Wandelt, Benjamin; Jasche, Jens

2016-01-01

We introduce a decision scheme for optimally choosing a classifier, which segments the cosmic web into different structure types (voids, sheets, filaments, and clusters). Our framework, based on information theory, accounts for the design aims of different classes of possible applications: (i) parameter inference, (ii) model selection, and (iii) prediction of new observations. As an illustration, we use cosmographic maps of web-types in the Sloan Digital Sky Survey to assess the relative performance of the classifiers T-WEB, DIVA and ORIGAMI for: (i) analyzing the morphology of the cosmic web, (ii) discriminating dark energy models, and (iii) predicting galaxy colors. Our study substantiates a data-supported connection between cosmic web analysis and information theory, and paves the path towards principled design of analysis procedures for the next generation of galaxy surveys. We have made the cosmic web maps, galaxy catalog, and analysis scripts used in this work publicly available.

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.)

Density-functional theory investigation of Al pitting corrosion in electrolyte containing chloride ions

Energy Technology Data Exchange (ETDEWEB)

Liu, Min [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China); Jin, Ying, E-mail: yjin@ustb.edu.cn [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China); Zhang, Chuanhui [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China); Leygraf, Christofer [Division of Surface and Corrosion Science, Department of Chemistry, KTH Royal Institute of Technology, SE-10044 Stockholm (Sweden); Wen, Lei [National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083 (China)

2015-12-01

Highlights: • Cl{sup −} led to the elongation of Al−O bond and the weakened binding between Al layers in scenario i. • Al−O interaction weakened whereas an intensive hybridization peak at −0.18 Ha between Al-3p with Cl-3p showed in scenario ii. • Substructures such as AlCl{sub 3} and Al{sub 2}Cl{sub 5} formed in scenario iii when the Cl{sup −} coverage was larger than 2/3 ML of a monolayer. - Abstract: The behavior of chloride ions (Cl{sup −}) and oxygen species (the oxygen atom, O or molecular oxygen, O{sub 2}) on Al(1 1 1) surface has been studied by density functional theory calculations in order to deepen the molecular understanding of fundamental processes leading to pitting of aluminum (Al). The adsorption behavior of individual species, Cl{sup −}, O atom and O{sub 2} was determined first. Subsequently, three possible scenarios in different pitting stages were modeled exploring the repassivation and dissolution of Al in neutral electrolyte containing Cl{sup −}. In scenario i, it was found that Cl{sup −} can hardly destroy even an O-monolayer on Al(1 1 1) surface, however may lead to the elongation of Al−O bond and the weakened binding between the first Al layer and subsequent Al layers. Both O{sub 2} and Cl{sup −} were simultaneously introduced onto Al(1 1 1) in scenario ii. The result showed a weakened Al−O interaction and an intensive hybridization peak at −0.18 Ha between Al-3p with Cl-3p suggesting insufficient repassivation behavior of Al under this condition. Finally, scenario iii mimicked different local environmental conditions in pits formed on Al. At low coverage of Cl{sup −}, chloride ions had little effect on surface relaxation. The interaction among chloride ions and Al surface became stronger as Cl{sup −} coverage increased. Surface Al atoms dissolved gradually and substructures such as AlCl{sub 3} and Al{sub 2}Cl{sub 5} formed when the coverage was larger than 2/3 ML of a monolayer.

Topics in field theory

International Nuclear Information System (INIS)

Velasco, E.S.

1986-01-01

This dissertation deals with several topics of field theory. Chapter I is a brief outline of the work presented in the next chapters. In chapter II, the Gauss-Bonnet-Chern theorem for manifolds with boundary is computed using the path integral representation of the Witten index for supersymmetric quantum mechanical systems. In chapter III the action of N = 2 (Poincare) supergravity is obtained in terms of N = 1 superfields. In chapter IV, N = 2 supergravity coupled to the (abelian) vector multiplet is projected into N - 1 superspace. There, the resulting set of constraints is solved in terms of unconstrained prepotential and the action in terms of N = 1 superfields is constructed. In chapter V the set of constraints for N = 2 conformal supergravity is projected into N = 1 superspace and solved in terms of N = 1 conformal supergravity fields a d matter prepotentials. In chapter VI the role of magnetic monopoles in the phase structure of the change one fixed length abelian Higgs model ins the latticer is investigated using analytic and numerical methods. The technique of monopole suppression is used to determine the phase transition lines that are monopole driven. Finally in chapter VII, the role of the charge of the Higgs field in the abelian Higgs model in the lattice is investigated

Investigating the little rip and other future singularities of the universe, and validity of the second law of thermodynamics in F(R theory

Directory of Open Access Journals (Sweden)

M Aghaei Abchouyeh

2015-01-01

Full Text Available The future singularities are possible in a universe that is described by F(R theory. In previous studies the occurrence of the singularities in F(R theory have been considered by using a special function for the Hubble parameter and calculating the F(R function for each of the singularities. Using the specified Hubble parameter causes some difficulties in the study of the second law of thermodynamics. In this paper by using the scale factor, the behavior of F(R function near each type of the singularities is considered. We can check the validity of the second law of thermodynamics near the singularities. At first we study the Little Rip and then the other types of singularities are considered. The results show that the second law of thermodynamics is satisfied near the singularity type (I with some special conditions and is violated with some other conditions. it is satisfied near the Little Rip, type (II, (III and (IV singularities

Derivation of electron density and temperature from (S II) and (O II) line intensity ratios

Energy Technology Data Exchange (ETDEWEB)

Canto, J; Meaburn, J; Theokas, A C [Manchester Univ. (UK). Dept of Astronomy; Elliott, K H [Anglo-Australian Observatory, Epping (Australia)

1980-12-01

Line intensity ratios for (S II) and (O II) due to collisional de-excitation are briefly discussed. Comparison is made between various reaction rate parameters presented by separate investigators. Included are observations of ratios obtained from the Orion nebula which experimentally confirm the reaction rates of Pradhan as best representing the observed distribution of these ratios. (O II) and (S II) contour plots are also presented, which allow effective electron temperatures and densities to be estimated from pairs of line ratios.

Applying psychological theories to evidence-based clinical practice: identifying factors predictive of placing preventive fissure sealants

Directory of Open Access Journals (Sweden)

Maclennan Graeme

2010-04-01

Full Text Available Abstract Background Psychological models are used to understand and predict behaviour in a wide range of settings, but have not been consistently applied to health professional behaviours, and the contribution of differing theories is not clear. This study explored the usefulness of a range of models to predict an evidence-based behaviour -- the placing of fissure sealants. Methods Measures were collected by postal questionnaire from a random sample of general dental practitioners (GDPs in Scotland. Outcomes were behavioural simulation (scenario decision-making, and behavioural intention. Predictor variables were from the Theory of Planned Behaviour (TPB, Social Cognitive Theory (SCT, Common Sense Self-regulation Model (CS-SRM, Operant Learning Theory (OLT, Implementation Intention (II, Stage Model, and knowledge (a non-theoretical construct. Multiple regression analysis was used to examine the predictive value of each theoretical model individually. Significant constructs from all theories were then entered into a 'cross theory' stepwise regression analysis to investigate their combined predictive value Results Behavioural simulation - theory level variance explained was: TPB 31%; SCT 29%; II 7%; OLT 30%. Neither CS-SRM nor stage explained significant variance. In the cross theory analysis, habit (OLT, timeline acute (CS-SRM, and outcome expectancy (SCT entered the equation, together explaining 38% of the variance. Behavioural intention - theory level variance explained was: TPB 30%; SCT 24%; OLT 58%, CS-SRM 27%. GDPs in the action stage had significantly higher intention to place fissure sealants. In the cross theory analysis, habit (OLT and attitude (TPB entered the equation, together explaining 68% of the variance in intention. Summary The study provides evidence that psychological models can be useful in understanding and predicting clinical behaviour. Taking a theory-based approach enables the creation of a replicable methodology for

A numerical assessment of rough surface scattering theories. I - Horizontal polarization. II - Vertical polarization

Science.gov (United States)

Rodriguez, Ernesto; Kim, Yunjin; Durden, Stephen L.

1992-01-01

A numerical evaluation is presented of the regime of validity for various rough surface scattering theories against numerical results obtained by employing the method of moments. The contribution of each theory is considered up to second order in the perturbation expansion for the surface current. Considering both vertical and horizontal polarizations, the unified perturbation method provides best results among all theories weighed.

Theoretical investigation of flute modes in a magnetic quadrupole

International Nuclear Information System (INIS)

Wu, H.S.

1988-01-01

This research developed theories and conducted numerical investigations of electrostatic flute modes in a plasma confined in a magnetic quadrupole. Chapter I presents the discussion of relevant background. Chapter II contains a brief discussion of the basic flute-mode operator L 0 for intermediate- and low-frequency regimes. Chapter III develops a simple theory for a flute mode with frequency between the electron and ion bounce frequencies in the uniform density and temperature regions of a magnetic quadrupole. The frequency is predicted to be inversely proportional to the wave number. Chapter IV describes the kinetic approach. Chapter V contains the derivation of an eigenvalue equation for electrostatic waves with frequencies below the ion frequency in the private flux region of a magnetic quadrupole. Chapter VI develops a theory for electrostatic waves with frequency below the ion bounce frequency in the shared flux region of a magnetic quadrupole. Chapter VII contains the derivation of a dispersion equation for flute modes with frequencies between the electron and ion bounce frequencies in a plasma confined to a magnetic quadrupole. Chapter VIII presents a summary of the research described

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.

Adsorption characteristics of Pb(II) and Cu(II) ions by domestic clays

International Nuclear Information System (INIS)

Kwon, Ee Yol; Noh, Hea Ran

1990-01-01

This investigation was carried out to study the adsorption characteristics of Pb(II) and Cu(II) ions in aqueous solution by using clays of Gampo 35, Bentonite (chulwon) and Mangwoon 95 which were dug in the country. As the results, the adsorption of metal ions clays were reached equilibrium by shaking for about 40-60 minutes. In acidic solution, the adsorptivity of clays was increased as pH increased, however, Gampo 35 showed the high adsorptivity over 90% even at pH2-3. Pb(II) ion showed better removal efficiency than Cu(II) ion. The adsorptivities of adsorbents showed following order: Gampo 35>Bentonite> Mangwoon 95. The adsorption isotherms of Pb(II) ion on clays were well fitted in Freundlich's equation. Freundlich constantstion isotherms of Pb(II) ion on clays were well fitted in Freundlich's equation. Freundlich constants (1/n) of Gampo 35, Bentonite and Mangwoon 95 were 0.195, 0.271 and 0.314, respectively.(Author)

String theory compactifications with fluxes, and generalized geometry

International Nuclear Information System (INIS)

Cassani, D.

2009-06-01

The topic of this thesis is compactifications in string theory and supergravity. We study dimensional reductions of type II theories on backgrounds with fluxes, using the techniques of Hitchin's generalized geometry. We start with an introduction of the needed mathematical tools, focusing on SU(3)xSU(3) structures on the generalized tangent bundle T+T * , and analyzing their deformations. Next we study the four dimensional N equals 2 gauged supergravity which can be defined reducing type II theories on SU(3)*SU(3) structure backgrounds with general NSNS and RR fluxes: we establish the complete bosonic action, and we show how its data are related to the generalized geometry formalism on T+T * . In particular, we derive a geometric expression for the full N = 2 scalar potential. Then we focus on the relations between the 10d and 4d descriptions of supersymmetric flux backgrounds: we spell out the N = 1 vacuum conditions within the 4d N = 2 theory, as well as from its N = 1 truncation, and we establish a precise matching with the equations characterizing the N = 1 backgrounds at the ten dimensional level. We conclude by presenting some concrete examples, based on coset spaces with SU(3) structure. We establish for these spaces the consistency of the truncation based on left-invariance, and we explore the landscape of vacua of the corresponding theory, taking string loop corrections into account. (author)

Magnetic confinement theory summary

International Nuclear Information System (INIS)

Connor, J.W.

2005-01-01

A total of 93 papers under the theory, TH, heading were presented at the conference, although a number of experimental papers also contained significant theory elements: only the former are reviewed here. A novel development was the inclusion of a Theory Overview paper, presented by P H Diamond, on the subject of zonal flows, currently a topic of great interest to the fusion community. The remainder of the theory papers were distributed amongst oral presentations (32, with 11 rapporteured and one a post-deadline submission) and 58 posters, one of which was post-deadline. A number of themes, or trends, are evident, all springing from the growing use of numerical approaches to plasma theory. These are: (i) the use of direct numerical simulations to calculate and provide insights into turbulent transport (indeed there were about 30 papers with contributions on this topic), although analytic modelling plays a role in interpreting these 'numerical experiments'; (ii) increasing realism in modelling of geometry and physics in areas such as macroscopic MHD phenomena and radio-frequency heating and current drive, both of which involve modelling of fast-particle distributions; and (iii) a growing emphasis on integrated modelling, bringing together modules that describe interacting aspects of plasma behaviour

The group theory of oxidation II: cosets of non-split groups

International Nuclear Information System (INIS)

Keurentjes, Arjan

2003-01-01

The oxidation program given in the first article of this series (see preceding article in this issue) is extended to cover oxidation of 3d sigma model theories on a coset G/H, with G non-compact (but not necessarily split), and H the maximal compact subgroup. We recover the matter content, the equations of motion and Bianchi identities from group lattice and Cartan involution. Satake diagrams provide an elegant tool for the computations, the maximal oxidation dimension, and group disintegration chains can be directly read off. We give a complete list of theories that can be recovered from oxidation of a 3-dimensional coset sigma model on G/H, where G is a simple non-compact group

Optical photon transport in powdered-phosphor scintillators. Part II. Calculation of single-scattering transport parameters

Energy Technology Data Exchange (ETDEWEB)

Poludniowski, Gavin G. [Joint Department of Physics, Division of Radiotherapy and Imaging, Institute of Cancer Research and Royal Marsden NHS Foundation Trust, Downs Road, Sutton, Surrey SM2 5PT, United Kingdom and Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Evans, Philip M. [Centre for Vision Speech and Signal Processing (CVSSP), Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom)

2013-04-15

Purpose: Monte Carlo methods based on the Boltzmann transport equation (BTE) have previously been used to model light transport in powdered-phosphor scintillator screens. Physically motivated guesses or, alternatively, the complexities of Mie theory have been used by some authors to provide the necessary inputs of transport parameters. The purpose of Part II of this work is to: (i) validate predictions of modulation transform function (MTF) using the BTE and calculated values of transport parameters, against experimental data published for two Gd{sub 2}O{sub 2}S:Tb screens; (ii) investigate the impact of size-distribution and emission spectrum on Mie predictions of transport parameters; (iii) suggest simpler and novel geometrical optics-based models for these parameters and compare to the predictions of Mie theory. A computer code package called phsphr is made available that allows the MTF predictions for the screens modeled to be reproduced and novel screens to be simulated. Methods: The transport parameters of interest are the scattering efficiency (Q{sub sct}), absorption efficiency (Q{sub abs}), and the scatter anisotropy (g). Calculations of these parameters are made using the analytic method of Mie theory, for spherical grains of radii 0.1-5.0 {mu}m. The sensitivity of the transport parameters to emission wavelength is investigated using an emission spectrum representative of that of Gd{sub 2}O{sub 2}S:Tb. The impact of a grain-size distribution in the screen on the parameters is investigated using a Gaussian size-distribution ({sigma}= 1%, 5%, or 10% of mean radius). Two simple and novel alternative models to Mie theory are suggested: a geometrical optics and diffraction model (GODM) and an extension of this (GODM+). Comparisons to measured MTF are made for two commercial screens: Lanex Fast Back and Lanex Fast Front (Eastman Kodak Company, Inc.). Results: The Mie theory predictions of transport parameters were shown to be highly sensitive to both grain size

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.

Phenomenology of unified gauge theories

International Nuclear Information System (INIS)

Ellis, J.

1983-01-01

Part I of these lectures treats the standard Glashow-Weinberg-Salam model of weak and electromagnetic interactions, discussing in turn its basic structure and weak neutral currents, charged currents, mixing angles and CP violation, and the phenomenology of weak vector and Higgs bosons. Part II of the lectures discusses the structure of theories of dynamical symmetry breaking such as technicolour, phenomenological consequences, frustrations and alternatives. The third part of these lectures offers the standard menu of grand unified theories (GUTs) of the strong, weak and electromagnetic interactions, including an hors d'oeuvre of constraints on the parameters of the standard model, a main course of baryon number violating processes, and desserts which violate lepton number and CP. The fourth and final part goes through different attempts to remedy the inadequacies of previous theories by invoking supersymmetry and reaching out towards gravitation. (orig./HSI)

Theory of elastic thin shells solid and structural mechanics

CERN Document Server

Gol'Denveizer, A L; Dryden, H L

1961-01-01

Theory of Elastic Thin Shells discusses the mathematical foundations of shell theory and the approximate methods of solution. The present volume was originally published in Russian in 1953, and remains the only text which formulates as completely as possible the different sets of basic equations and various approximate methods of shell analysis emphasizing asymptotic integration. The book is organized into five parts. Part I presents the general formulation and equations of the theory of shells, which are based on the well-known hypothesis of the preservation of the normal element. Part II is

Galois and simple current symmetries in conformal field theory

International Nuclear Information System (INIS)

Schweigert, C.

1995-01-01

In this thesis various aspects of rational field theories are studied. In part I explicit examples for N=2 superconformal field theories are constructed by means of the coset approach. By means of these models string vacua are constructed, and the massless spectra of the string compactifications based on these models are computed. The symmetry of the S matrix, which implements the modular transformation on the space of characters is the subject of Part II. The developed methods are applied to the fusion rings of WZW theories. (HSI)

Geospatial Big Data Handling Theory and Methods: A Review and Research Challenges

DEFF Research Database (Denmark)

Li, Songnian; Dragicevic, Suzana; Anton, François

2016-01-01

Big data has now become a strong focus of global interest that is increasingly attracting the attention of academia, industry, government and other organizations. Big data can be situated in the disciplinary area of traditional geospatial data handling theory and methods. The increasing volume...... for Photogrammetry and Remote Sensing (ISPRS) Technical Commission II (TC II) revisits the existing geospatial data handling methods and theories to determine if they are still capable of handling emerging geospatial big data. Further, the paper synthesises problems, major issues and challenges with current...... developments as well as recommending what needs to be developed further in the near future....

Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

Energy Technology Data Exchange (ETDEWEB)

Jain, Amber; Subotnik, Joseph E., E-mail: subotnik@sas.upenn.edu [Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104 (United States)

2015-10-07

We investigate a simple approach to compute a non-adiabatic thermal rate constant using the fewest switches surface hopping (FSSH) dynamics. We study the effects of both decoherence (using our augmented-FSSH (A-FSSH) algorithm) and forbidden hops over a large range of parameters, including high and low friction regimes, and weak and strong electronic coupling regimes. Furthermore, when possible, we benchmark our results against exact hierarchy equations of motion results, where we usually find a maximum error of roughly a factor of two (at reasonably large temperatures). In agreement with Hammes-Schiffer and Tully, we find that a merger of transition state theory and surface hopping can be both accurate and efficient when performed correctly. We further show that detailed balance is followed approximately by A-FSSH dynamics.

Enhanced removal of Cd(II) and Pb(II) by composites of mesoporous carbon stabilized alumina

Energy Technology Data Exchange (ETDEWEB)

Yang, Weichun [Department of Environmental Engineering, School of Metallurgy and Environment, Central South University, Lushan South Road 932, Changsha 410017 (China); Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Lushan South Road 932, Changsha 410017 (China); Tang, Qiongzhi; Wei, Jingmiao; Ran, Yajun [Department of Environmental Engineering, School of Metallurgy and Environment, Central South University, Lushan South Road 932, Changsha 410017 (China); Chai, Liyuan [Department of Environmental Engineering, School of Metallurgy and Environment, Central South University, Lushan South Road 932, Changsha 410017 (China); Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Lushan South Road 932, Changsha 410017 (China); Wang, Haiying, E-mail: haiyw25@163.com [Department of Environmental Engineering, School of Metallurgy and Environment, Central South University, Lushan South Road 932, Changsha 410017 (China); Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Lushan South Road 932, Changsha 410017 (China)

2016-04-30

Graphical abstract: - Highlights: • Mesoporous carbon stabilized alumina was prepared by one-pot hard-templating method. • MC/Al{sub 2}O{sub 3} showed excellent performance for Cd(II) and Pb(II) adsorption. • Enhanced adsorption was due to the high surface area and special functional groups. - Abstract: A novel adsorbent of mesoporous carbon stabilized alumina (MC/Al{sub 2}O{sub 3}) was synthesized through one-pot hard-templating method. The adsorption potential of MC/Al{sub 2}O{sub 3} for Cd(II) and Pb(II) from aqueous solution was investigated compared with the mesoporous carbon. The results indicated the MC/Al{sub 2}O{sub 3} showed excellent performance for Cd(II) and Pb(II) removal, the adsorption capacity reached 49.98 mg g{sup −1} for Cd(II) with initial concentration of 50 mg L{sup −1} and reached 235.57 mg g{sup −1} for Pb(II) with initial concentration of 250 mg L{sup −1}, respectively. The kinetics data of Cd(II) adsorption demonstrated that the Cd(II) adsorption rate was fast, and the removal efficiencies with initial concentration of 10 and 50 mg L{sup −1} can reach up 99% within 5 and 20 min, respectively. The pseudo-second-order kinetic model could describe the kinetics of Cd(II) adsorption well, indicating the chemical reaction was the rate-controlling step. The mechanism for Cd(II) and Pb(II) adsorption by MC/Al{sub 2}O{sub 3} was investigated by X-ray photoelectron spectroscopy (XPS) and Fourier transformed infrared spectroscopy (FTIR), and the results indicated that the excellent performance for Cd(II) and Pb(II) adsorption of MC/Al{sub 2}O{sub 3} was mainly attributed to its high surface area and the special functional groups of hydroxy-aluminum, hydroxyl, carboxylic through the formation of strong surface complexation or ion-exchange. It was concluded that MC/Al{sub 2}O{sub 3} can be recognized as an effective adsorbent for removal of Cd(II) and Pb(II) in aqueous solution.

Development of Smart Active Layer Sensor (I) : Theory and Concept Study

International Nuclear Information System (INIS)

Yoon, Dong Jin; Lee, Young Sup; Kwon, Jae Hwa; Lee, Sang Il

2004-01-01

This paper is the first part of the study on the development of a smart active layer (SAL) sensor, which consists of two parts. In this first part, the theory and concept of the SAL sensor is investigated, which is designed for the detection of elastic waves caused by internal cracks and damages in structures. For the development SAL sensor, (i) the basic theory of elastic waves was studied, (ii) the feasible study of the SAL as an elastic waves detection sensor using the finite element analysis (FEA) with respect to a piezoceramic disc was performed. (iii) the comparison of performances between some piezoceramic sensors and a commercial acoustic emission (AE) sensor was accomplished to ensure the applicability by the experimental means, such as a pencil lead break test. Also, the conceptional study for the SAL sensor, which can be utilized for the effective detection and locating of defects by the arrangement of regularly distributed sensors, was discussed

Monopoles and confinement in lattice gauge theory

International Nuclear Information System (INIS)

Singh, V.

1992-01-01

The mechanism by which quarks, believed to be the fundamental constituents of matter, are prevented from existing in the free state is fundamental problems in physics. One of the most viable candidates for a hypothesis of confinement is the dual superconductor mechanism that likens quark confinement to the Meissner effect in superconductors. The peculiarities of quark interactions make a numerical approach to the subject a necessity, and therefore, much of the work in this area has been done through the methods of lattice gauge theory, with the simplicities afforded by putting spacetime on a four-dimensional grid. Over the years a large amount of indirect evidence has accumulated that the dual superconductor hypothesis does indeed lead to quark confinement but unambiguous evidence has eluded research efforts until recently. This work presents the first direct proof of a Meissner-like effect that leads to confinement, using the numerical techniques of lattice gauge theory. It is shown that for a U(1) lattice gauge theory, that serves as a toy model of the real world of quarks, a dual London relation and an electric fluxoid qauntization condition is satisfied, allowing the author to conclude that the vacuum in this case acts like an extreme type-II superconductor, and that quarks are confined. The author also shows that SU(2) lattice gauge theory, which is qualitatively different and another step closer to reality, shows a Meissner-like effect. In contrast to the U(1) case, the author's results are found consistent with a dual version of the Ginsburg-Landau theory of superconductor on the borderline between type-I and type-II. This approach paves the wave for a study of the more complicated theory, quantum chromodynamics, that is believed to describe quarks

Spatial distribution of H II regions in NGC 4321

International Nuclear Information System (INIS)

Anderson, S.; Hodge, P.; Kennicutt, R.C. Jr.

1983-01-01

A catalog of 286 H II regions in the giant Sc Virgo Cluster spiral galaxy NGC 4321 is used to analyze some aspects of this galaxy's spiral structure. The H II region distribution is rectified to face-on by least-squares fitting to a logarithmic spiral, and the radial distribution, the across-arm distribution, and the along-arm distribution of H II regions are determined. Comparison of the circular distribution with a simple shock wave model of the density wave theory does not clearly support the model. Arm 1 shows no obvious structure, and arm 2, although it has a clear peak, does not show the expected asymmetrical distribution. Agreement is reasonably good, however, with the somewhat more elaborate density wave model of Bash. Tests for clumping of the H II regions were negative

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

Science.gov (United States)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-12-01

By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

Energy Technology Data Exchange (ETDEWEB)

Zhao, Jian, E-mail: zhaojian0209@aliyun.com [Institute of Applied Physics and Computational Mathematics, PO Box 8009, Beijing 100088 (China); State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083 (China); He, Man-Chao [State Key Laboratory of Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083 (China)

2014-10-30

Highlights: • We investigated the adsorption of Cd, Cu, Hg, and Ni(II) on kaolinite(0 0 1) surface. • The adsorption capabilities of the kaolinite for HM atoms were Ni > Cu > Cd > Hg(II). • The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms. • The adsorption energy decreases with the coverage for Ni(II) atoms. - Abstract: Heavy metal pollution is currently of great concern because it has been recognized as a potential threat to air, water, and soil. Adsorption was one of the most popular methods for the removal of heavy metal. The adsorption of heavy metal Cd, Cu, Hg, and Ni(II) atoms on the hydroxylated (0 0 1) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics were systematically studied for a wide range of coverage Θ [from 0.11 to 1.0 monolayers (ML)] and adsorption sites. The most stable among all possible adsorption sites for Cd(II) atom was the two-fold bridge site followed by the one-fold top site, and the top site was the most favorite adsorption site for Cu and Ni(II) atoms, while the three-fold hollow site was the most stable adsorption site for Hg(II) atom followed by the two-fold bridge site. The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms, thus indicating the higher stability of surface adsorption and a tendency to the formation of adsorbate islands (clusters) with increasing the coverage. However, the adsorption energy of Ni(II) atoms decreases when increasing the coverage. The adsorption capabilities of the kaolinite clay for the heavy metal atoms were in the order of Ni > Cu > Cd > Hg(II). The other properties of the Cd, Cu, Hg, and Ni(II)/kaolinite(0 0 1) system including the different charge distribution, the lattice relaxation, and the electronic density of states were also studied and discussed in detail.

Theoretical study of heavy metal Cd, Cu, Hg, and Ni(II) adsorption on the kaolinite(0 0 1) surface

International Nuclear Information System (INIS)

Zhao, Jian; He, Man-Chao

2014-01-01

Highlights: • We investigated the adsorption of Cd, Cu, Hg, and Ni(II) on kaolinite(0 0 1) surface. • The adsorption capabilities of the kaolinite for HM atoms were Ni > Cu > Cd > Hg(II). • The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms. • The adsorption energy decreases with the coverage for Ni(II) atoms. - Abstract: Heavy metal pollution is currently of great concern because it has been recognized as a potential threat to air, water, and soil. Adsorption was one of the most popular methods for the removal of heavy metal. The adsorption of heavy metal Cd, Cu, Hg, and Ni(II) atoms on the hydroxylated (0 0 1) surface of kaolinite was investigated using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics were systematically studied for a wide range of coverage Θ [from 0.11 to 1.0 monolayers (ML)] and adsorption sites. The most stable among all possible adsorption sites for Cd(II) atom was the two-fold bridge site followed by the one-fold top site, and the top site was the most favorite adsorption site for Cu and Ni(II) atoms, while the three-fold hollow site was the most stable adsorption site for Hg(II) atom followed by the two-fold bridge site. The adsorption energy increases with the coverage for Cd, Cu, and Hg(II) atoms, thus indicating the higher stability of surface adsorption and a tendency to the formation of adsorbate islands (clusters) with increasing the coverage. However, the adsorption energy of Ni(II) atoms decreases when increasing the coverage. The adsorption capabilities of the kaolinite clay for the heavy metal atoms were in the order of Ni > Cu > Cd > Hg(II). The other properties of the Cd, Cu, Hg, and Ni(II)/kaolinite(0 0 1) system including the different charge distribution, the lattice relaxation, and the electronic density of states were also studied and discussed in detail

An X-ray wave theory for heavily distorted crystals. 1

International Nuclear Information System (INIS)

Ohkawa, T.; Hashimoto, H.

1985-01-01

An X-ray diffraction theory is developed of monochromatic waves having spherical wave front, which is applicable to an interpretation of divergent X-ray diffraction images of crystals containing arbitral types of strain field. The theory is divided into two parts. In part I, Takagi's theory is expanded by introducing amplitude and phase correction functions and a new improved representation for the X-ray diffraction theory is given. In part II dispersion surfaces in heavily distorted crystals are discussed, and in the discussion the resonance shift functions are introduced. These formulations can lead to a complete understanding of the extinction phenomena. (author)

INVESTIGATION OF THE MISCONCEPTION IN NEWTON II LAW

Directory of Open Access Journals (Sweden)

Yudi Kurniawan

2018-04-01

Full Text Available This study aims to provide a comprehensive description of the level of the number of students who have misconceptions about Newton's II Law. This research is located at one State Junior High School in Kab. Pandeglang. The purposive sampling was considering used in this study because it is important to distinguish students who do not know the concept of students who experience misconception. Data were collected using a three tier-test diagnostic test and analyzed descriptively quantitatively. The results showed that the level of misconception was in the two categories of high and medium levels. It needs an innovative teaching technique for subsequent research to treat Newton's Newton misconception.

Numerical algebra, matrix theory, differential-algebraic equations and control theory festschrift in honor of Volker Mehrmann

CERN Document Server

Bollhöfer, Matthias; Kressner, Daniel; Mehl, Christian; Stykel, Tatjana

2015-01-01

This edited volume highlights the scientific contributions of Volker Mehrmann, a leading expert in the area of numerical (linear) algebra, matrix theory, differential-algebraic equations and control theory. These mathematical research areas are strongly related and often occur in the same real-world applications. The main areas where such applications emerge are computational engineering and sciences, but increasingly also social sciences and economics. This book also reflects some of Volker Mehrmann's major career stages. Starting out working in the areas of numerical linear algebra (his first full professorship at TU Chemnitz was in "Numerical Algebra," hence the title of the book) and matrix theory, Volker Mehrmann has made significant contributions to these areas ever since. The highlights of these are discussed in Parts I and II of the present book. Often the development of new algorithms in numerical linear algebra is motivated by problems in system and control theory. These and his later major work on ...

Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

International Nuclear Information System (INIS)

Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil; Bishnoi, Narsi R.; Singh, Namita

2010-01-01

The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R 2 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties ΔG o , ΔH o , ΔE o and ΔS o by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

Biosorption optimization of lead(II), cadmium(II) and copper(II) using response surface methodology and applicability in isotherms and thermodynamics modeling

Energy Technology Data Exchange (ETDEWEB)

Singh, Rajesh; Chadetrik, Rout; Kumar, Rajender; Bishnoi, Kiran; Bhatia, Divya; Kumar, Anil [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Bishnoi, Narsi R., E-mail: nrbishnoi@gmail.com [Department of Environmental Science and Engineering, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India); Singh, Namita [Department of Bio and Nanotechnology, Guru Jambheshwar University of Science and Technology, Hisar 125001, Haryana (India)

2010-02-15

The present study was carried out to optimize the various environmental conditions for biosorption of Pb(II), Cd(II) and Cu(II) by investigating as a function of the initial metal ion concentration, temperature, biosorbent loading and pH using Trichoderma viride as adsorbent. Biosorption of ions from aqueous solution was optimized in a batch system using response surface methodology. The values of R{sup 2} 0.9716, 0.9699 and 0.9982 for Pb(II), Cd(II) and Cu(II) ions, respectively, indicated the validity of the model. The thermodynamic properties {Delta}G{sup o}, {Delta}H{sup o}, {Delta}E{sup o} and {Delta}S{sup o} by the metal ions for biosorption were analyzed using the equilibrium constant value obtained from experimental data at different temperatures. The results showed that biosorption of Pb(II) ions by T. viride adsorbent is more endothermic and spontaneous. The study was attempted to offer a better understating of representative biosorption isotherms and thermodynamics with special focuses on binding mechanism for biosorption using the FTIR spectroscopy.

Relational quadrilateralland II: The Quantum Theory

Science.gov (United States)

Anderson, Edward; Kneller, Sophie

2014-04-01

We provide the quantum treatment of the relational quadrilateral. The underlying reduced configuration spaces are ℂℙ2 and the cone over this. We consider exact free and isotropic HO potential cases and perturbations about these. Moreover, our purely relational kinematical quantization is distinct from the usual one for ℂℙ2, which turns out to carry absolutist connotations instead. Thus, this paper is the first to note absolute-versus-relational motion distinctions at the kinematical rather than dynamical level. It is also an example of value to the discussion of kinematical quantization along the lines of Isham, 1984. The relational quadrilateral is the simplest RPM whose mathematics is not standard in atomic physics (the triangle and four particles on a line are both based on 𝕊2 and ℝ3 mathematics). It is far more typical of the general quantum relational N-a-gon than the previously studied case of the relational triangle. We consider useful integrals as regards perturbation theory and the peaking interpretation of quantum cosmology. We subsequently consider problem of time (PoT) applications of this: quantum Kuchař beables, the Machian version of the semiclassical approach and the timeless naïve Schrödinger interpretation. These go toward extending the combined Machian semiclassical-Histories-Timeless Approach of [Int. J. Mod. Phys. D23 (2014) 1450014] to the case of the quadrilateral, which will be treated in subsequent papers.

An Architecturally-Based Theory of Human Sentence Comprehension

Science.gov (United States)

1993-12-18

inintiedkiacy ’\\lthmipli Iifli11rdiac\\ I" al celinal tenect In a ume u1ilt). 0 1lipoltani cominuherusia theories. tC.It ii ItIL Pi I AI ’I P (hi cI~u1)t II I...te d it dion Is, a liiiict on of d(lontIan kiiowleti~ and Il Wu LAC xWpc I.,n ek wt i iili laylaa 7.2 S~atis\\’Ning the real-time11 Constraint 1) \\ll

Quantum Theory and Beyond

Science.gov (United States)

Bastin, Ted

2009-07-01

List of participants; Preface; Part I. Introduction: 1. The function of the colloquium - editorial; 2. The conceptual problem of quantum theory from the experimentalist's point of view O. R. Frisch; Part II. Niels Bohr and Complementarity: The Place of the Classical Language: 3. The Copenhagen interpretation C. F. von Weizsäcker; 4. On Bohr's views concerning the quantum theory D. Bohm; Part III. The Measurement Problem: 5. Quantal observation in statistical interpretation H. J. Groenewold; 6. Macroscopic physics, quantum mechanics and quantum theory of measurement G. M. Prosperi; 7. Comment on the Daneri-Loinger-Prosperi quantum theory of measurement Jeffrey Bub; 8. The phenomenology of observation and explanation in quantum theory J. H. M. Whiteman; 9. Measurement theory and complex systems M. A. Garstens; Part IV. New Directions within Quantum Theory: What does the Quantum Theoretical Formalism Really Tell Us?: 10. On the role of hidden variables in the fundamental structure of physics D. Bohm; 11. Beyond what? Discussion: space-time order within existing quantum theory C. W. Kilmister; 12. Definability and measurability in quantum theory Yakir Aharonov and Aage Petersen; 13. The bootstrap idea and the foundations of quantum theory Geoffrey F. Chew; Part V. A Fresh Start?: 14. Angular momentum: an approach to combinatorial space-time Roger Penrose; 15. A note on discreteness, phase space and cohomology theory B. J. Hiley; 16. Cohomology of observations R. H. Atkin; 17. The origin of half-integral spin in a discrete physical space Ted Bastin; Part VI. Philosophical Papers: 18. The unity of physics C. F. von Weizsäcker; 19. A philosophical obstacle to the rise of new theories in microphysics Mario Bunge; 20. The incompleteness of quantum mechanics or the emperor's missing clothes H. R. Post; 21. How does a particle get from A to B?; Ted Bastin; 22. Informational generalization of entropy in physics Jerome Rothstein; 23. Can life explain quantum mechanics? H. H

Anderson phase-slip theory and loss mechanism of the motion of vortices in superconductors

International Nuclear Information System (INIS)

Xu, L.K.; Shan, L.; Tang, Y.L.; Wang, F.; Xu, X.N.; Jin, X.; Nanjing Univ.

2001-01-01

The loss mechanism of the super-current is discussed in the frame of Anderson phase-slip theory and G-L theory. In the discussion we also use vortex conservation equations instead of Maxwell equations. It is found that this method is more reasonable to apply the vortex motion induced energy loss in type II superconductors than the traditional deduction in terms of Maxwell equations. Moreover, we propose a new method to determine the effective pinning energy of vortex lines in type II superconductors. (orig.)

Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II ...

Indian Academy of Sciences (India)

Unknown

Synthesis and characterisation of Cu(II), Ni(II), Mn(II), Zn(II) and VO(II) Schiff base complexes derived from o-phenylenediamine and acetoacetanilide. N RAMAN*, Y PITCHAIKANI RAJA and A KULANDAISAMY. Department of Chemistry, VHNSN College, Virudhunagar 626 001, India e-mail: ra_man@123india.com.

Solar Type II Radio Bursts and IP Type II Events

Science.gov (United States)

Cane, H. V.; Erickson, W. C.

2005-01-01

We have examined radio data from the WAVES experiment on the Wind spacecraft in conjunction with ground-based data in order to investigate the relationship between the shocks responsible for metric type II radio bursts and the shocks in front of coronal mass ejections (CMEs). The bow shocks of fast, large CMEs are strong interplanetary (IP) shocks, and the associated radio emissions often consist of single broad bands starting below approx. 4 MHz; such emissions were previously called IP type II events. In contrast, metric type II bursts are usually narrowbanded and display two harmonically related bands. In addition to displaying complete dynamic spectra for a number of events, we also analyze the 135 WAVES 1 - 14 MHz slow-drift time periods in 2001-2003. We find that most of the periods contain multiple phenomena, which we divide into three groups: metric type II extensions, IP type II events, and blobs and bands. About half of the WAVES listings include probable extensions of metric type II radio bursts, but in more than half of these events, there were also other slow-drift features. In the 3 yr study period, there were 31 IP type II events; these were associated with the very fastest CMEs. The most common form of activity in the WAVES events, blobs and bands in the frequency range between 1 and 8 MHz, fall below an envelope consistent with the early signatures of an IP type II event. However, most of this activity lasts only a few tens of minutes, whereas IP type II events last for many hours. In this study we find many examples in the radio data of two shock-like phenomena with different characteristics that occur simultaneously in the metric and decametric/hectometric bands, and no clear example of a metric type II burst that extends continuously down in frequency to become an IP type II event. The simplest interpretation is that metric type II bursts, unlike IP type II events, are not caused by shocks driven in front of CMEs.