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Sample records for chebyshev propagator transition-state

  1. Cosmographic analysis with Chebyshev polynomials

    Science.gov (United States)

    Capozziello, Salvatore; D'Agostino, Rocco; Luongo, Orlando

    2018-05-01

    The limits of standard cosmography are here revised addressing the problem of error propagation during statistical analyses. To do so, we propose the use of Chebyshev polynomials to parametrize cosmic distances. In particular, we demonstrate that building up rational Chebyshev polynomials significantly reduces error propagations with respect to standard Taylor series. This technique provides unbiased estimations of the cosmographic parameters and performs significatively better than previous numerical approximations. To figure this out, we compare rational Chebyshev polynomials with Padé series. In addition, we theoretically evaluate the convergence radius of (1,1) Chebyshev rational polynomial and we compare it with the convergence radii of Taylor and Padé approximations. We thus focus on regions in which convergence of Chebyshev rational functions is better than standard approaches. With this recipe, as high-redshift data are employed, rational Chebyshev polynomials remain highly stable and enable one to derive highly accurate analytical approximations of Hubble's rate in terms of the cosmographic series. Finally, we check our theoretical predictions by setting bounds on cosmographic parameters through Monte Carlo integration techniques, based on the Metropolis-Hastings algorithm. We apply our technique to high-redshift cosmic data, using the Joint Light-curve Analysis supernovae sample and the most recent versions of Hubble parameter and baryon acoustic oscillation measurements. We find that cosmography with Taylor series fails to be predictive with the aforementioned data sets, while turns out to be much more stable using the Chebyshev approach.

  2. Shifted-modified Chebyshev filters

    OpenAIRE

    ŞENGÜL, Metin

    2013-01-01

    This paper introduces a new type of filter approximation method that utilizes shifted-modified Chebyshev filters. Construction of the new filters involves the use of shifted-modified Chebyshev polynomials that are formed using the roots of conventional Chebyshev polynomials. The study also includes 2 tables containing the shifted-modified Chebyshev polynomials and the normalized element values for the low-pass prototype filters up to degree 6. The transducer power gain, group dela...

  3. and chebyshev functions

    Directory of Open Access Journals (Sweden)

    Mohsen Razzaghi

    2000-01-01

    Full Text Available A direct method for finding the solution of variational problems using a hybrid function is discussed. The hybrid functions which consist of block-pulse functions plus Chebyshev polynomials are introduced. An operational matrix of integration and the integration of the cross product of two hybrid function vectors are presented and are utilized to reduce a variational problem to the solution of an algebraic equation. Illustrative examples are included to demonstrate the validity and applicability of the technique.

  4. A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H.

    Science.gov (United States)

    Cvitaš, Marko T; Althorpe, Stuart C

    2013-08-14

    We extend a recently developed wave packet method for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] to include the Chebyshev propagator. The method uses the further partitioned approach to reactant-product decoupling, which uses artificial decoupling potentials to partition the coordinate space of the reaction into separate reactant, product, and transition-state regions. Separate coordinates and basis sets can then be used that are best adapted to each region. We derive improved Chebyshev partitioning formulas which include Mandelshtam-and-Taylor-type decoupling potentials, and which are essential for the non-unitary discrete variable representations that must be used in 4-atom reactive scattering calculations. Numerical tests on the fully dimensional OH + H2 → H2O + H reaction for J = 0 show that the new version of the method is as efficient as the previously developed split-operator version. The advantages of the Chebyshev propagator (most notably the ease of parallelization for J > 0) can now be fully exploited in state-to-state reactive scattering calculations on 4-atom reactions.

  5. Variational Transition State Theory

    Energy Technology Data Exchange (ETDEWEB)

    Truhlar, Donald G. [Univ. of Minnesota, Minneapolis, MN (United States)

    2016-09-29

    This is the final report on a project involving the development and applications of variational transition state theory. This project involved the development of variational transition state theory for gas-phase reactions, including optimized multidimensional tunneling contributions and the application of this theory to gas-phase reactions with a special emphasis on developing reaction rate theory in directions that are important for applications to combustion. The development of variational transition state theory with optimized multidimensional tunneling as a useful computational tool for combustion kinetics involved eight objectives.

  6. Chebyshev and Fourier spectral methods

    CERN Document Server

    Boyd, John P

    2001-01-01

    Completely revised text focuses on use of spectral methods to solve boundary value, eigenvalue, and time-dependent problems, but also covers Hermite, Laguerre, rational Chebyshev, sinc, and spherical harmonic functions, as well as cardinal functions, linear eigenvalue problems, matrix-solving methods, coordinate transformations, methods for unbounded intervals, spherical and cylindrical geometry, and much more. 7 Appendices. Glossary. Bibliography. Index. Over 160 text figures.

  7. Variational transition state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1986-01-01

    This project is concerned with the development and applications of generalized transition state theory and multidimensional tunneling approximations to chemical reaction rates. They have developed and implemented several practical versions of variational transition state theory (VTST), namely canonical variational theory (CVT), improved canonical variational theory (ICVT), and microcanonical variational theory (μVT). They have also developed and implemented several accurate multidimensional semiclassical tunneling approximations, the most accurate of which are the small-curvature semiclassical adiabatic (SCSA), large-curvature version-3 (LC3), and least-action (LA) approximations. They have applied the methods to thermal rate constants, using transmission coefficients based on ground-state tunneling, and they have also presented and applied adiabatic and diabatic extensions to calculated rate constants for vibrationally excited reactants. Their general goal is to develop accurate methods for calculating chemical reaction rate constants that remain practical even for reasonably complicated molecules. The approximations mentioned above yield rate constants for systems whose potential energy surface is known or assumed. Thus a second, equally important aspect of their work is the determination or modeling, semi-empirically and/or from electronic structure calculations, of potential energy surfaces

  8. Variational transition-state theory

    International Nuclear Information System (INIS)

    Truhlar, D.G.; Garrett, B.C.

    1980-01-01

    A general introduction to and some results from studies of a procedure called variational transition-state theory are presented. A fundamental assumption of this theory is that the net rate of forward reaction at equilibrium equals the equilibrium flux in the product direction through the transition state where the transition state is a surface in phase space dividing reactants from products. Classical generalized-transition-state-theory calculations for nine collinear systems are compared to classical trajectory calculations. This new technique should provide useful insight into the successes and failures of the conventional theory and useful quantitative estimates of possible errors on the predictions of conventional transition-state theory. This should also contribute to a more accurate theory now available for the practical calculations of chemical reaction rates and thermochemical and structural interpretations of rate processes

  9. Superiority of legendre polynomials to Chebyshev polynomial in ...

    African Journals Online (AJOL)

    In this paper, we proved the superiority of Legendre polynomial to Chebyshev polynomial in solving first order ordinary differential equation with rational coefficient. We generated shifted polynomial of Chebyshev, Legendre and Canonical polynomials which deal with solving differential equation by first choosing Chebyshev ...

  10. Rational Chebyshev spectral transform for the dynamics of broad-area laser diodes

    International Nuclear Information System (INIS)

    Javaloyes, J.; Balle, S.

    2015-01-01

    This manuscript details the use of the rational Chebyshev transform for describing the transverse dynamics of broad-area laser diodes and amplifiers. This spectral method can be used in combination with the delay algebraic equations approach developed in [1], which substantially reduces the computation time. The theory is presented in such a way that it encompasses the case of the Fourier spectral transform presented in [2] as a particular case. It is also extended to the consideration of index guiding with an arbitrary transverse profile. Because their domain of definition is infinite, the convergence properties of the Chebyshev rational functions allow handling the boundary conditions with higher accuracy than with the previously studied Fourier transform method. As practical examples, we solve the beam propagation problem with and without index guiding: we obtain excellent results and an improvement of the integration time between one and two orders of magnitude as compared with a fully distributed two dimensional model

  11. Transition state structures in solution

    International Nuclear Information System (INIS)

    Bertran, J.; Lluch, J. M.; Gonzalez-Lafont, A.; Dillet, V.; Perez, V.

    1995-01-01

    In the present paper the location of transition state structures for reactions in solution has been studied. Continuum model calculations have been carried out on the Friedel-Crafts alkylation reaction and a proton transfer through a water molecule between two oxygen atoms in formic acid. In this model the separation between the chemical system and the solvent has been introduced. On the other hand, the discrete Monte Carlo methodology has also been used to simulate the solvent effect on dissociative electron transfer processes. In this model, the hypothesis of separability is not assumed. Finally, the validity of both approaches is discussed

  12. Modeling Belt-Servomechanism by Chebyshev Functional Recurrent Neuro-Fuzzy Network

    Science.gov (United States)

    Huang, Yuan-Ruey; Kang, Yuan; Chu, Ming-Hui; Chang, Yeon-Pun

    A novel Chebyshev functional recurrent neuro-fuzzy (CFRNF) network is developed from a combination of the Takagi-Sugeno-Kang (TSK) fuzzy model and the Chebyshev recurrent neural network (CRNN). The CFRNF network can emulate the nonlinear dynamics of a servomechanism system. The system nonlinearity is addressed by enhancing the input dimensions of the consequent parts in the fuzzy rules due to functional expansion of a Chebyshev polynomial. The back propagation algorithm is used to adjust the parameters of the antecedent membership functions as well as those of consequent functions. To verify the performance of the proposed CFRNF, the experiment of the belt servomechanism is presented in this paper. Both of identification methods of adaptive neural fuzzy inference system (ANFIS) and recurrent neural network (RNN) are also studied for modeling of the belt servomechanism. The analysis and comparison results indicate that CFRNF makes identification of complex nonlinear dynamic systems easier. It is verified that the accuracy and convergence of the CFRNF are superior to those of ANFIS and RNN by the identification results of a belt servomechanism.

  13. Modified Chebyshev Collocation Method for Solving Differential Equations

    Directory of Open Access Journals (Sweden)

    M Ziaul Arif

    2015-05-01

    Full Text Available This paper presents derivation of alternative numerical scheme for solving differential equations, which is modified Chebyshev (Vieta-Lucas Polynomial collocation differentiation matrices. The Scheme of modified Chebyshev (Vieta-Lucas Polynomial collocation method is applied to both Ordinary Differential Equations (ODEs and Partial Differential Equations (PDEs cases. Finally, the performance of the proposed method is compared with finite difference method and the exact solution of the example. It is shown that modified Chebyshev collocation method more effective and accurate than FDM for some example given.

  14. Pseudo-random bit generator based on Chebyshev map

    Science.gov (United States)

    Stoyanov, B. P.

    2013-10-01

    In this paper, we study a pseudo-random bit generator based on two Chebyshev polynomial maps. The novel derivative algorithm shows perfect statistical properties established by number of statistical tests.

  15. On the Connection Coefficients of the Chebyshev-Boubaker Polynomials

    Directory of Open Access Journals (Sweden)

    Paul Barry

    2013-01-01

    Full Text Available The Chebyshev-Boubaker polynomials are the orthogonal polynomials whose coefficient arrays are defined by ordinary Riordan arrays. Examples include the Chebyshev polynomials of the second kind and the Boubaker polynomials. We study the connection coefficients of this class of orthogonal polynomials, indicating how Riordan array techniques can lead to closed-form expressions for these connection coefficients as well as recurrence relations that define them.

  16. The algebra of two dimensional generalized Chebyshev-Koornwinder oscillator

    International Nuclear Information System (INIS)

    Borzov, V. V.; Damaskinsky, E. V.

    2014-01-01

    In the previous works of Borzov and Damaskinsky [“Chebyshev-Koornwinder oscillator,” Theor. Math. Phys. 175(3), 765–772 (2013)] and [“Ladder operators for Chebyshev-Koornwinder oscillator,” in Proceedings of the Days on Diffraction, 2013], the authors have defined the oscillator-like system that is associated with the two variable Chebyshev-Koornwinder polynomials. We call this system the generalized Chebyshev-Koornwinder oscillator. In this paper, we study the properties of infinite-dimensional Lie algebra that is analogous to the Heisenberg algebra for the Chebyshev-Koornwinder oscillator. We construct the exact irreducible representation of this algebra in a Hilbert space H of functions that are defined on a region which is bounded by the Steiner hypocycloid. The functions are square-integrable with respect to the orthogonality measure for the Chebyshev-Koornwinder polynomials and these polynomials form an orthonormalized basis in the space H. The generalized oscillator which is studied in the work can be considered as the simplest nontrivial example of multiboson quantum system that is composed of three interacting oscillators

  17. Bifurcations of transition states: Morse bifurcations

    International Nuclear Information System (INIS)

    MacKay, R S; Strub, D C

    2014-01-01

    A transition state for a Hamiltonian system is a closed, invariant, oriented, codimension-2 submanifold of an energy level that can be spanned by two compact codimension-1 surfaces of unidirectional flux whose union, called a dividing surface, locally separates the energy level into two components and has no local recrossings. For this to happen robustly to all smooth perturbations, the transition state must be normally hyperbolic. The dividing surface then has locally minimal geometric flux through it, giving an upper bound on the rate of transport in either direction. Transition states diffeomorphic to S 2m−3 are known to exist for energies just above any index-1 critical point of a Hamiltonian of m degrees of freedom, with dividing surfaces S 2m−2 . The question addressed here is what qualitative changes in the transition state, and consequently the dividing surface, may occur as the energy or other parameters are varied? We find that there is a class of systems for which the transition state becomes singular and then regains normal hyperbolicity with a change in diffeomorphism class. These are Morse bifurcations. Various examples are considered. Firstly, some simple examples in which transition states connect or disconnect, and the dividing surface may become a torus or other. Then, we show how sequences of Morse bifurcations producing various interesting forms of transition state and dividing surface are present in reacting systems, by considering a hypothetical class of bimolecular reactions in gas phase. (paper)

  18. Antireflection coatings with Chebyshev or Butterworth response - Design

    Science.gov (United States)

    Baumeister, Philip

    1986-12-01

    The approximation of Kard (1971) is used to find values for the refractive indices of nonabsorbing layers with equal optical thickness to produce an antireflection (AR) coating for a dielectric substrate that has a Chebyshev spectral response, with application to the design of bandpass filters. The method is numerically demonstrated with the example of four-layer Chebyshev AR coatings with narrow, medium and wide bandwidths, and substrates of indices 2, 5, and 10. Approximate indices are also given for the case when the radiant reflectance/transmittance of the coating vs frequency is maximally flat (Butterworth response).

  19. Chebyshev super spectral viscosity method for water hammer analysis

    Directory of Open Access Journals (Sweden)

    Hongyu Chen

    2013-09-01

    Full Text Available In this paper, a new fast and efficient algorithm, Chebyshev super spectral viscosity (SSV method, is introduced to solve the water hammer equations. Compared with standard spectral method, the method's advantage essentially consists in adding a super spectral viscosity to the equations for the high wave numbers of the numerical solution. It can stabilize the numerical oscillation (Gibbs phenomenon and improve the computational efficiency while discontinuities appear in the solution. Results obtained from the Chebyshev super spectral viscosity method exhibit greater consistency with conventional water hammer calculations. It shows that this new numerical method offers an alternative way to investigate the behavior of the water hammer in propellant pipelines.

  20. Chebyshev Finite Difference Method for Fractional Boundary Value Problems

    Directory of Open Access Journals (Sweden)

    Boundary

    2015-09-01

    Full Text Available This paper presents a numerical method for fractional differential equations using Chebyshev finite difference method. The fractional derivatives are described in the Caputo sense. Numerical results show that this method is of high accuracy and is more convenient and efficient for solving boundary value problems involving fractional ordinary differential equations. AMS Subject Classification: 34A08 Keywords and Phrases: Chebyshev polynomials, Gauss-Lobatto points, fractional differential equation, finite difference 1. Introduction The idea of a derivative which interpolates between the familiar integer order derivatives was introduced many years ago and has gained increasing importance only in recent years due to the development of mathematical models of a certain situations in engineering, materials science, control theory, polymer modelling etc. For example see [20, 22, 25, 26]. Most fractional order differential equations describing real life situations, in general do not have exact analytical solutions. Several numerical and approximate analytical methods for ordinary differential equation Received: December 2014; Accepted: March 2015 57 Journal of Mathematical Extension Vol. 9, No. 3, (2015, 57-71 ISSN: 1735-8299 URL: http://www.ijmex.com Chebyshev Finite Difference Method for Fractional Boundary Value Problems H. Azizi Taft Branch, Islamic Azad University Abstract. This paper presents a numerical method for fractional differential equations using Chebyshev finite difference method. The fractional derivative

  1. Explicitly solvable complex Chebyshev approximation problems related to sine polynomials

    Science.gov (United States)

    Freund, Roland

    1989-01-01

    Explicitly solvable real Chebyshev approximation problems on the unit interval are typically characterized by simple error curves. A similar principle is presented for complex approximation problems with error curves induced by sine polynomials. As an application, some new explicit formulae for complex best approximations are derived.

  2. Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

    Science.gov (United States)

    Temel, Burcin; Mills, Greg; Metiu, Horia

    2008-03-27

    We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

  3. Transition state theory for enzyme kinetics

    Science.gov (United States)

    Truhlar, Donald G.

    2015-01-01

    This article is an essay that discusses the concepts underlying the application of modern transition state theory to reactions in enzymes. Issues covered include the potential of mean force, the quantization of vibrations, the free energy of activation, and transmission coefficients to account for nonequilibrium effect, recrossing, and tunneling. PMID:26008760

  4. Chebyshev super spectral viscosity method for a fluidized bed model

    International Nuclear Information System (INIS)

    Sarra, Scott A.

    2003-01-01

    A Chebyshev super spectral viscosity method and operator splitting are used to solve a hyperbolic system of conservation laws with a source term modeling a fluidized bed. The fluidized bed displays a slugging behavior which corresponds to shocks in the solution. A modified Gegenbauer postprocessing procedure is used to obtain a solution which is free of oscillations caused by the Gibbs-Wilbraham phenomenon in the spectral viscosity solution. Conservation is maintained by working with unphysical negative particle concentrations

  5. CHEBYSHEV ACCELERATION TECHNIQUE FOR SOLVING FUZZY LINEAR SYSTEM

    Directory of Open Access Journals (Sweden)

    S.H. Nasseri

    2011-07-01

    Full Text Available In this paper, Chebyshev acceleration technique is used to solve the fuzzy linear system (FLS. This method is discussed in details and followed by summary of some other acceleration techniques. Moreover, we show that in some situations that the methods such as Jacobi, Gauss-Sidel, SOR and conjugate gradient is divergent, our proposed method is applicable and the acquired results are illustrated by some numerical examples.

  6. CHEBYSHEV ACCELERATION TECHNIQUE FOR SOLVING FUZZY LINEAR SYSTEM

    Directory of Open Access Journals (Sweden)

    S.H. Nasseri

    2009-10-01

    Full Text Available In this paper, Chebyshev acceleration technique is used to solve the fuzzy linear system (FLS. This method is discussed in details and followed by summary of some other acceleration techniques. Moreover, we show that in some situations that the methods such as Jacobi, Gauss-Sidel, SOR and conjugate gradient is divergent, our proposed method is applicable and the acquired results are illustrated by some numerical examples.

  7. An Efficient Algorithm for Perturbed Orbit Integration Combining Analytical Continuation and Modified Chebyshev Picard Iteration

    Science.gov (United States)

    Elgohary, T.; Kim, D.; Turner, J.; Junkins, J.

    2014-09-01

    Several methods exist for integrating the motion in high order gravity fields. Some recent methods use an approximate starting orbit, and an efficient method is needed for generating warm starts that account for specific low order gravity approximations. By introducing two scalar Lagrange-like invariants and employing Leibniz product rule, the perturbed motion is integrated by a novel recursive formulation. The Lagrange-like invariants allow exact arbitrary order time derivatives. Restricting attention to the perturbations due to the zonal harmonics J2 through J6, we illustrate an idea. The recursively generated vector-valued time derivatives for the trajectory are used to develop a continuation series-based solution for propagating position and velocity. Numerical comparisons indicate performance improvements of ~ 70X over existing explicit Runge-Kutta methods while maintaining mm accuracy for the orbit predictions. The Modified Chebyshev Picard Iteration (MCPI) is an iterative path approximation method to solve nonlinear ordinary differential equations. The MCPI utilizes Picard iteration with orthogonal Chebyshev polynomial basis functions to recursively update the states. The key advantages of the MCPI are as follows: 1) Large segments of a trajectory can be approximated by evaluating the forcing function at multiple nodes along the current approximation during each iteration. 2) It can readily handle general gravity perturbations as well as non-conservative forces. 3) Parallel applications are possible. The Picard sequence converges to the solution over large time intervals when the forces are continuous and differentiable. According to the accuracy of the starting solutions, however, the MCPI may require significant number of iterations and function evaluations compared to other integrators. In this work, we provide an efficient methodology to establish good starting solutions from the continuation series method; this warm start improves the performance of the

  8. Simulation of electrically driven jet using Chebyshev collocation method

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    The model of electrically driven jet is governed by a series of quasi 1D dimensionless partial differential equations(PDEs).Following the method of lines,the Chebyshev collocation method is employed to discretize the PDEs and obtain a system of differential-algebraic equations(DAEs).By differentiating constrains in DAEs twice,the system is transformed into a set of ordinary differential equations(ODEs) with invariants.Then the implicit differential equations solver "ddaskr" is used to solve the ODEs and ...

  9. A new Identity Based Encryption (IBE) scheme using extended Chebyshev polynomial over finite fields Zp

    International Nuclear Information System (INIS)

    Benasser Algehawi, Mohammed; Samsudin, Azman

    2010-01-01

    We present a method to extract key pairs needed for the Identity Based Encryption (IBE) scheme from extended Chebyshev polynomial over finite fields Z p . Our proposed scheme relies on the hard problem and the bilinear property of the extended Chebyshev polynomial over Z p . The proposed system is applicable, secure, and reliable.

  10. Vibrational nonadiabaticity and tunneling effects in transition state theory

    International Nuclear Information System (INIS)

    Marcus, R.A.

    1979-01-01

    The usual quantum mechanical derivation of transition state theory is a statistical one (a quasi-equilibrium is assumed) or dynamical. The typical dynamical one defines a set of internal states and assumes vibrational adiabaticity. Effects of nonadiabaticity before and after the transition state are included in the present derivation, assuming a classical treatment of the reaction coordinate. The relation to a dynamical derivation of classical mechanical transition state theory is described, and tunneling effects are considered

  11. A Quantum Version of Wigner's Transition State Theory

    NARCIS (Netherlands)

    Schubert, R.; Waalkens, H.; Wiggins, S.

    A quantum version of a recent realization of Wigner's transition state theory in phase space is presented. The theory developed builds on a quantum normal form which locally decouples the quantum dynamics near the transition state to any desired order in (h) over bar. This leads to an explicit

  12. A Quantum Version of Wigner’s Transition State Theory

    NARCIS (Netherlands)

    Schubert, R.; Waalkens, H.; Wiggins, S.

    2009-01-01

    A quantum version of a recent realization of Wigner’s transition state theory in phase space is presented. The theory developed builds on a quantum normal form which locally decouples the quantum dynamics near the transition state to any desired order in ħ. This leads to an explicit algorithm to

  13. Periodic-orbit formula for quantum reactions through transition states

    NARCIS (Netherlands)

    Schubert, Roman; Waalkens, Holger; Goussev, Arseni; Wiggins, Stephen

    2010-01-01

    Transition state theory forms the basis of computing reaction rates in chemical and other systems. Recently, it has been shown how transition state theory can rigorously be realized in phase space by using an explicit algorithm. The quantization has been demonstrated to lead to an efficient

  14. The Variable Transition State in Polar Additions to Pi Bonds

    Science.gov (United States)

    Weiss, Hilton M.

    2010-01-01

    A vast majority of polar additions of Bronsted acids to alkynes involve a termolecular transition state. With strong acids, considerable positive charge is developed on carbon and Markovnikov addition predominates. In less acidic solutions, however, the reaction is much slower and the transition state more closely resembles the olefinic product.…

  15. Spectral element method for wave propagation on irregular domains

    Indian Academy of Sciences (India)

    Yan Hui Geng

    2018-03-14

    Mar 14, 2018 ... Abstract. A spectral element approximation of acoustic propagation problems combined with a new mapping method on irregular domains is proposed. Following this method, the Gauss–Lobatto–Chebyshev nodes in the standard space are applied to the spectral element method (SEM). The nodes in the ...

  16. Spectral element method for wave propagation on irregular domains

    Indian Academy of Sciences (India)

    A spectral element approximation of acoustic propagation problems combined with a new mapping method on irregular domains is proposed. Following this method, the Gauss–Lobatto–Chebyshev nodes in the standard space are applied to the spectral element method (SEM). The nodes in the physical space are ...

  17. A Fast, Simple, and Stable Chebyshev--Legendre Transform Using an Asymptotic Formula

    KAUST Repository

    Hale, Nicholas; Townsend, Alex

    2014-01-01

    -known asymptotic formula for Legendre polynomials of large degree as a weighted linear combination of Chebyshev polynomials, which can then be evaluated by using the discrete cosine transform. Numerical results are provided to demonstrate the efficiency

  18. Solution of linear transport equation using Chebyshev polynomials and Laplace transform

    International Nuclear Information System (INIS)

    Cardona, A.V.; Vilhena, M.T.M.B. de

    1994-01-01

    The Chebyshev polynomials and the Laplace transform are combined to solve, analytically, the linear transport equation in planar geometry, considering isotropic scattering and the one-group model. Numerical simulation is presented. (author)

  19. A Fast, Simple, and Stable Chebyshev--Legendre Transform Using an Asymptotic Formula

    KAUST Repository

    Hale, Nicholas

    2014-02-06

    A fast, simple, and numerically stable transform for converting between Legendre and Chebyshev coefficients of a degree N polynomial in O(N(log N)2/ log log N) operations is derived. The fundamental idea of the algorithm is to rewrite a well-known asymptotic formula for Legendre polynomials of large degree as a weighted linear combination of Chebyshev polynomials, which can then be evaluated by using the discrete cosine transform. Numerical results are provided to demonstrate the efficiency and numerical stability. Since the algorithm evaluates a Legendre expansion at an N +1 Chebyshev grid as an intermediate step, it also provides a fast transform between Legendre coefficients and values on a Chebyshev grid. © 2014 Society for Industrial and Applied Mathematics.

  20. Some Identities Involving the Derivative of the First Kind Chebyshev Polynomials

    Directory of Open Access Journals (Sweden)

    Tingting Wang

    2015-01-01

    Full Text Available We use the combinatorial method and algebraic manipulations to obtain several interesting identities involving the power sums of the derivative of the first kind Chebyshev polynomials. This solved an open problem proposed by Li (2015.

  1. Quality Parameters Defined by Chebyshev Polynomials in Cold Rolling Process Chain

    International Nuclear Information System (INIS)

    Judin, Mika; Nylander, Jari; Larkiola, Jari; Verho, Martti

    2011-01-01

    The thickness profile of hot strip is of importance to profile, flatness and shape of the final cold rolled product. In this work, strip thickness and flatness profiles are decomposed into independent components by solving Chebyshev polynomials coefficients using matrix calculation. Four terms are used to characterize most common shapes of thickness and flatness profile. The calculated Chebyshev coefficients from different line measurements are combined together and analysed using neural network tools. The most common types of shapes are classified.

  2. Quantifying the limits of transition state theory in enzymatic catalysis.

    Science.gov (United States)

    Zinovjev, Kirill; Tuñón, Iñaki

    2017-11-21

    While being one of the most popular reaction rate theories, the applicability of transition state theory to the study of enzymatic reactions has been often challenged. The complex dynamic nature of the protein environment raised the question about the validity of the nonrecrossing hypothesis, a cornerstone in this theory. We present a computational strategy to quantify the error associated to transition state theory from the number of recrossings observed at the equicommittor, which is the best possible dividing surface. Application of a direct multidimensional transition state optimization to the hydride transfer step in human dihydrofolate reductase shows that both the participation of the protein degrees of freedom in the reaction coordinate and the error associated to the nonrecrossing hypothesis are small. Thus, the use of transition state theory, even with simplified reaction coordinates, provides a good theoretical framework for the study of enzymatic catalysis. Copyright © 2017 the Author(s). Published by PNAS.

  3. Quantum catalysis : the modelling of catalytic transition states

    NARCIS (Netherlands)

    Hall, M.B.; Margl, P.; Naray-Szabo, G.; Schramm, Vern; Truhlar, D.G.; Santen, van R.A.; Warshel, A.; Whitten, J.L.; Truhlar, D.G.; Morokuma, K.

    1999-01-01

    A review with 101 refs.; we present an introduction to the computational modeling of transition states for catalytic reactions. We consider both homogeneous catalysis and heterogeneous catalysis, including organometallic catalysts, enzymes, zeolites and metal oxides, and metal surfaces. We summarize

  4. Discrete Chebyshev nets and a universal permutability theorem

    International Nuclear Information System (INIS)

    Schief, W K

    2007-01-01

    The Pohlmeyer-Lund-Regge system which was set down independently in the contexts of Lagrangian field theories and the relativistic motion of a string and which played a key role in the development of a geometric interpretation of soliton theory is known to appear in a variety of important guises such as the vectorial Lund-Regge equation, the O(4) nonlinear σ-model and the SU(2) chiral model. Here, it is demonstrated that these avatars may be discretized in such a manner that both integrability and equivalence are preserved. The corresponding discretization procedure is geometric and algebraic in nature and based on discrete Chebyshev nets and generalized discrete Lelieuvre formulae. In connection with the derivation of associated Baecklund transformations, it is shown that a generalized discrete Lund-Regge equation may be interpreted as a universal permutability theorem for integrable equations which admit commuting matrix Darboux transformations acting on su(2) linear representations. Three-dimensional coordinate systems and lattices of 'Lund-Regge' type related to particular continuous and discrete Zakharov-Manakov systems are obtained as a by-product of this analysis

  5. High-performance implementation of Chebyshev filter diagonalization for interior eigenvalue computations

    Energy Technology Data Exchange (ETDEWEB)

    Pieper, Andreas [Ernst-Moritz-Arndt-Universität Greifswald (Germany); Kreutzer, Moritz [Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany); Alvermann, Andreas, E-mail: alvermann@physik.uni-greifswald.de [Ernst-Moritz-Arndt-Universität Greifswald (Germany); Galgon, Martin [Bergische Universität Wuppertal (Germany); Fehske, Holger [Ernst-Moritz-Arndt-Universität Greifswald (Germany); Hager, Georg [Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany); Lang, Bruno [Bergische Universität Wuppertal (Germany); Wellein, Gerhard [Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany)

    2016-11-15

    We study Chebyshev filter diagonalization as a tool for the computation of many interior eigenvalues of very large sparse symmetric matrices. In this technique the subspace projection onto the target space of wanted eigenvectors is approximated with filter polynomials obtained from Chebyshev expansions of window functions. After the discussion of the conceptual foundations of Chebyshev filter diagonalization we analyze the impact of the choice of the damping kernel, search space size, and filter polynomial degree on the computational accuracy and effort, before we describe the necessary steps towards a parallel high-performance implementation. Because Chebyshev filter diagonalization avoids the need for matrix inversion it can deal with matrices and problem sizes that are presently not accessible with rational function methods based on direct or iterative linear solvers. To demonstrate the potential of Chebyshev filter diagonalization for large-scale problems of this kind we include as an example the computation of the 10{sup 2} innermost eigenpairs of a topological insulator matrix with dimension 10{sup 9} derived from quantum physics applications.

  6. Chebyshev blossoming in Müntz spaces: Toward shaping with Young diagrams

    KAUST Repository

    Ait-Haddou, Rachid

    2013-08-01

    The notion of a blossom in extended Chebyshev spaces offers adequate generalizations and extra-utilities to the tools for free-form design schemes. Unfortunately, such advantages are often overshadowed by the complexity of the resulting algorithms. In this work, we show that for the case of Müntz spaces with integer exponents, the notion of a Chebyshev blossom leads to elegant algorithms whose complexities are embedded in the combinatorics of Schur functions. We express the blossom and the pseudo-affinity property in Müntz spaces in terms of Schur functions. We derive an explicit expression for the Chebyshev-Bernstein basis via an inductive argument on nested Müntz spaces. We also reveal a simple algorithm for dimension elevation. Free-form design schemes in Müntz spaces with Young diagrams as shape parameters are discussed. © 2013 Elsevier Ltd. All rights reserved.

  7. Chebyshev blossoming in Müntz spaces: Toward shaping with Young diagrams

    KAUST Repository

    Ait-Haddou, Rachid; Sakane, Yusuke; Nomura, Taishin

    2013-01-01

    The notion of a blossom in extended Chebyshev spaces offers adequate generalizations and extra-utilities to the tools for free-form design schemes. Unfortunately, such advantages are often overshadowed by the complexity of the resulting algorithms. In this work, we show that for the case of Müntz spaces with integer exponents, the notion of a Chebyshev blossom leads to elegant algorithms whose complexities are embedded in the combinatorics of Schur functions. We express the blossom and the pseudo-affinity property in Müntz spaces in terms of Schur functions. We derive an explicit expression for the Chebyshev-Bernstein basis via an inductive argument on nested Müntz spaces. We also reveal a simple algorithm for dimension elevation. Free-form design schemes in Müntz spaces with Young diagrams as shape parameters are discussed. © 2013 Elsevier Ltd. All rights reserved.

  8. Further development of Chebyshev type inequalities for Sugeno integrals and T-(S-)evaluators

    Czech Academy of Sciences Publication Activity Database

    Agahi, H.; Mesiar, Radko; Ouyang, Y.

    2010-01-01

    Roč. 46, č. 1 (2010), s. 83-95 ISSN 0023-5954 R&D Projects: GA ČR GA402/08/0618 Institutional research plan: CEZ:AV0Z10750506 Keywords : Sugeno integral * fuzzy measure * comonotone functions * Chebyshev's inequality Subject RIV: BA - General Mathematics Impact factor: 0.461, year: 2010 http://library.utia.cas.cz/separaty/2010/E/mesiar-further development of chebyshev type inequalities for sugeno integrals and t-(s-)evaluators.pdf

  9. Non-standard finite difference and Chebyshev collocation methods for solving fractional diffusion equation

    Science.gov (United States)

    Agarwal, P.; El-Sayed, A. A.

    2018-06-01

    In this paper, a new numerical technique for solving the fractional order diffusion equation is introduced. This technique basically depends on the Non-Standard finite difference method (NSFD) and Chebyshev collocation method, where the fractional derivatives are described in terms of the Caputo sense. The Chebyshev collocation method with the (NSFD) method is used to convert the problem into a system of algebraic equations. These equations solved numerically using Newton's iteration method. The applicability, reliability, and efficiency of the presented technique are demonstrated through some given numerical examples.

  10. Analytical theory for artificial satellites. [nominal orbit expressed by means of Chebyshev polynomials

    Science.gov (United States)

    Deprit, A.

    1975-01-01

    A theory for generating segmented ephemerides is discussed as a means for fast generation and simple retrieval of nominal orbit data. Over a succession of finite intervals of time, the orbit is represented by a best approximation expressed by Chebyshev polynomials. Storage of coefficients tables for Chebyshev polynomials is seen as a method to reduce data and decrease transmission costs. A general algorithm was constructed and computer programs were designed. The possibility of storing an ephemeris for a few days in the on-board computer, or in microprocessors attached to the data collectors is suggested.

  11. SOLUTION OF A MULTIVARIATE STRATIFIED SAMPLING PROBLEM THROUGH CHEBYSHEV GOAL PROGRAMMING

    Directory of Open Access Journals (Sweden)

    Mohd. Vaseem Ismail

    2010-12-01

    Full Text Available In this paper, we consider the problem of minimizing the variances for the various characters with fixed (given budget. Each convex objective function is first linearised at its minimal point where it meets the linear cost constraint. The resulting multiobjective linear programming problem is then solved by Chebyshev goal programming. A numerical example is given to illustrate the procedure.

  12. Derivation of reduced model for control system design using Chebyshev techniques

    International Nuclear Information System (INIS)

    Bistritz, Y.

    1978-07-01

    New methods are developed for reduced-order modelling of high-order, linear, time-invariant systems characterized by a transfer function. The first method is based on manipulating two Chebyshev polynomial series, one representing the frequency characteristics of the high-order system and the other representing the approximating low-order model. The proposed method can be viewed as generalizing the classical Pade approximation problem, with Chebyshev polynomial series being over a desired frequency interval instead of a power series about a single frequency point. The second method is based on approximating the high-order transfer function in terms of best Chebyshev approximation on a desired domain in the complex plane. An algorithm to find for a complex function best Chebyshev rational approximations in the complex plane is suggested and its theoretical basis confirmed. The algorithm is based on a complex version of Lawson algorithm that is applied to a complex version of a rational least square approximation program. (author)

  13. A multidomain chebyshev pseudo-spectral method for fluid flow and heat transfer from square cylinders

    KAUST Repository

    Wang, Zhiheng; Huang, Zhu; Zhang, Wei; Xi, Guang

    2015-01-01

    of the computational domain. The velocities and pressure are discretized with the same order of Chebyshev polynomials, i.e., the PN-PN method. The Projection method is applied in coupling the pressure with the velocity. The present method is first validated

  14. Communication: Electronic flux induced by crossing the transition state

    Science.gov (United States)

    Jia, Dongming; Manz, Jörn; Yang, Yonggang

    2018-01-01

    We present a new effect of chemical reactions, e.g., isomerizations, that occurs when the reactants pass along the transition state, on the way to products. It is based on the well-known fact that at the transition state, the electronic structure of one isomer changes to the other. We discover that this switch of electronic structure causes a strong electronic flux that is well distinguishable from the usual flux of electrons that travel with the nuclei. As a simple but clear example, the effect is demonstrated here for bond length isomerization of Na2 (21Σu+), with adiabatic crossing the barrier between the inner and outer wells of the double minimum potential that support different "Rydberg" and "ionic" type electronic structures, respectively.

  15. Application of Rational Second Kind Chebyshev Functions for System of Integrodifferential Equations on Semi-Infinite Intervals

    Directory of Open Access Journals (Sweden)

    M. Tavassoli Kajani

    2012-01-01

    Full Text Available Rational Chebyshev bases and Galerkin method are used to obtain the approximate solution of a system of high-order integro-differential equations on the interval [0,∞. This method is based on replacement of the unknown functions by their truncated series of rational Chebyshev expansion. Test examples are considered to show the high accuracy, simplicity, and efficiency of this method.

  16. Transitional states of central serotonin receptors in Parkinson's disease

    International Nuclear Information System (INIS)

    Kienzl, E.; Riederer, P.; Jellinger, K.; Wesemann, W.; Marburg Univ.

    1981-01-01

    Crude membrane preparations from the frontal cortex of controls and pakinsonian patients were used to demonstrate affinity changes of the specific 3 H-5-hydroxytryptamine (5-HT) binding sites. Two such sites were noteable in controls, a finding consistent with earlier observations. In Parkinson's disease, both high- and low-affinity sites are significantly decreased. Additional experiments either with prolonged incubation times or pre-incubation with N-ethylmaleimide change the two affinities to a single high-affinity or low-affinity constant. The concept of transitional states of 5-HT receptors is discussed and seems to have important implications in the treatment of parkinsonism. (author)

  17. Transitional states of central serotonin receptors in Parkinson's disease

    Energy Technology Data Exchange (ETDEWEB)

    Kienzl, E; Riederer, P; Jellinger, K; Wesemann, W [Krankenhaus der Stadt Wien-Lainz (Austria). Ludwig Boltzmann Inst. fuer Neurobiologie; Marburg Univ. (Germany, F.R.). Inst. fuer Physiologie II, Abt. fuer Neurochemie)

    1981-01-01

    Crude membrane preparations from the frontal cortex of controls and pakinsonian patients were used to demonstrate affinity changes of the specific /sup 3/H-5-hydroxytryptamine (5-HT) binding sites. Two such sites were noteable in controls, a finding consistent with earlier observations. In Parkinson's disease, both high- and low-affinity sites are significantly decreased. Additional experiments either with prolonged incubation times or pre-incubation with N-ethylmaleimide change the two affinities to a single high-affinity or low-affinity constant. The concept of transitional states of 5-HT receptors is discussed and seems to have important implications in the treatment of parkinsonism.

  18. Efficient Galerkin solution of stochastic fractional differential equations using second kind Chebyshev wavelets

    Directory of Open Access Journals (Sweden)

    Fakhrodin Mohammadi

    2017-10-01

    Full Text Available ‎Stochastic fractional differential equations (SFDEs have been used for modeling many physical problems in the fields of turbulance‎, ‎heterogeneous‎, ‎flows and matrials‎, ‎viscoelasticity and electromagnetic theory‎. ‎In this paper‎, ‎an‎ efficient wavelet Galerkin method based on the second kind Chebyshev wavelets are proposed for approximate solution of SFDEs‎. ‎In ‎this ‎app‎roach‎‎, ‎o‎perational matrices of the second kind Chebyshev wavelets ‎are used ‎for reducing SFDEs to a linear system of algebraic equations that can be solved easily‎. ‎C‎onvergence and error analysis of the proposed method is ‎considered‎.‎ ‎Some numerical examples are performed to confirm the applicability and efficiency of the proposed method‎.

  19. A multidomain chebyshev pseudo-spectral method for fluid flow and heat transfer from square cylinders

    KAUST Repository

    Wang, Zhiheng

    2015-01-01

    A simple multidomain Chebyshev pseudo-spectral method is developed for two-dimensional fluid flow and heat transfer over square cylinders. The incompressible Navier-Stokes equations with primitive variables are discretized in several subdomains of the computational domain. The velocities and pressure are discretized with the same order of Chebyshev polynomials, i.e., the PN-PN method. The Projection method is applied in coupling the pressure with the velocity. The present method is first validated by benchmark problems of natural convection in a square cavity. Then the method based on multidomains is applied to simulate fluid flow and heat transfer from square cylinders. The numerical results agree well with the existing results. © Taylor & Francis Group, LLC.

  20. An embedded formula of the Chebyshev collocation method for stiff problems

    Science.gov (United States)

    Piao, Xiangfan; Bu, Sunyoung; Kim, Dojin; Kim, Philsu

    2017-12-01

    In this study, we have developed an embedded formula of the Chebyshev collocation method for stiff problems, based on the zeros of the generalized Chebyshev polynomials. A new strategy for the embedded formula, using a pair of methods to estimate the local truncation error, as performed in traditional embedded Runge-Kutta schemes, is proposed. The method is performed in such a way that not only the stability region of the embedded formula can be widened, but by allowing the usage of larger time step sizes, the total computational costs can also be reduced. In terms of concrete convergence and stability analysis, the constructed algorithm turns out to have an 8th order convergence and it exhibits A-stability. Through several numerical experimental results, we have demonstrated that the proposed method is numerically more efficient, compared to several existing implicit methods.

  1. Operation analysis of a Chebyshev-Pantograph leg mechanism for a single DOF biped robot

    Science.gov (United States)

    Liang, Conghui; Ceccarelli, Marco; Takeda, Yukio

    2012-12-01

    In this paper, operation analysis of a Chebyshev-Pantograph leg mechanism is presented for a single degree of freedom (DOF) biped robot. The proposed leg mechanism is composed of a Chebyshev four-bar linkage and a pantograph mechanism. In contrast to general fully actuated anthropomorphic leg mechanisms, the proposed leg mechanism has peculiar features like compactness, low-cost, and easy-operation. Kinematic equations of the proposed leg mechanism are formulated for a computer oriented simulation. Simulation results show the operation performance of the proposed leg mechanism with suitable characteristics. A parametric study has been carried out to evaluate the operation performance as function of design parameters. A prototype of a single DOF biped robot equipped with two proposed leg mechanisms has been built at LARM (Laboratory of Robotics and Mechatronics). Experimental test shows practical feasible walking ability of the prototype, as well as drawbacks are discussed for the mechanical design.

  2. Improvements to the Chebyshev expansion of attenuation correction factors for cylindrical samples

    International Nuclear Information System (INIS)

    Mildner, D.F.R.; Carpenter, J.M.

    1990-01-01

    The accuracy of the Chebyshev expansion coefficients used for the calculation of attenuation correction factors for cylinderical samples has been improved. An increased order of expansion allows the method to be useful over a greater range of attenuation. It is shown that many of these coefficients are exactly zero, others are rational numbers, and others are rational frations of π -1 . The assumptions of Sears in his asymptotic expression of the attenuation correction factor are also examined. (orig.)

  3. Rigorous Integration of Non-Linear Ordinary Differential Equations in Chebyshev Basis

    Czech Academy of Sciences Publication Activity Database

    Dzetkulič, Tomáš

    2015-01-01

    Roč. 69, č. 1 (2015), s. 183-205 ISSN 1017-1398 R&D Projects: GA MŠk OC10048; GA ČR GD201/09/H057 Institutional research plan: CEZ:AV0Z10300504 Keywords : Initial value problem * Rigorous integration * Taylor model * Chebyshev basis Subject RIV: IN - Informatics, Computer Science Impact factor: 1.366, year: 2015

  4. Mapping Landslides in Lunar Impact Craters Using Chebyshev Polynomials and Dem's

    Science.gov (United States)

    Yordanov, V.; Scaioni, M.; Brunetti, M. T.; Melis, M. T.; Zinzi, A.; Giommi, P.

    2016-06-01

    Geological slope failure processes have been observed on the Moon surface for decades, nevertheless a detailed and exhaustive lunar landslide inventory has not been produced yet. For a preliminary survey, WAC images and DEM maps from LROC at 100 m/pixels have been exploited in combination with the criteria applied by Brunetti et al. (2015) to detect the landslides. These criteria are based on the visual analysis of optical images to recognize mass wasting features. In the literature, Chebyshev polynomials have been applied to interpolate crater cross-sections in order to obtain a parametric characterization useful for classification into different morphological shapes. Here a new implementation of Chebyshev polynomial approximation is proposed, taking into account some statistical testing of the results obtained during Least-squares estimation. The presence of landslides in lunar craters is then investigated by analyzing the absolute values off odd coefficients of estimated Chebyshev polynomials. A case study on the Cassini A crater has demonstrated the key-points of the proposed methodology and outlined the required future development to carry out.

  5. The Fundamental Blossoming Inequality in Chebyshev Spaces—I: Applications to Schur Functions

    KAUST Repository

    Ait-Haddou, Rachid

    2016-10-19

    A classical theorem by Chebyshev says how to obtain the minimum and maximum values of a symmetric multiaffine function of n variables with a prescribed sum. We show that, given two functions in an Extended Chebyshev space good for design, a similar result can be stated for the minimum and maximum values of the blossom of the first function with a prescribed value for the blossom of the second one. We give a simple geometric condition on the control polygon of the planar parametric curve defined by the pair of functions ensuring the uniqueness of the solution to the corresponding optimization problem. This provides us with a fundamental blossoming inequality associated with each Extended Chebyshev space good for design. This inequality proves to be a very powerful tool to derive many classical or new interesting inequalities. For instance, applied to Müntz spaces and to rational Müntz spaces, it provides us with new inequalities involving Schur functions which generalize the classical MacLaurin’s and Newton’s inequalities. This work definitely demonstrates that, via blossoms, CAGD techniques can have important implications in other mathematical domains, e.g., combinatorics.

  6. Mapped Chebyshev Pseudo-Spectral Method for Dynamic Aero-Elastic Problem of Limit Cycle Oscillation

    Science.gov (United States)

    Im, Dong Kyun; Kim, Hyun Soon; Choi, Seongim

    2018-05-01

    A mapped Chebyshev pseudo-spectral method is developed as one of the Fourier-spectral approaches and solves nonlinear PDE systems for unsteady flows and dynamic aero-elastic problem in a given time interval, where the flows or elastic motions can be periodic, nonperiodic, or periodic with an unknown frequency. The method uses the Chebyshev polynomials of the first kind for the basis function and redistributes the standard Chebyshev-Gauss-Lobatto collocation points more evenly by a conformal mapping function for improved numerical stability. Contributions of the method are several. It can be an order of magnitude more efficient than the conventional finite difference-based, time-accurate computation, depending on the complexity of solutions and the number of collocation points. The method reformulates the dynamic aero-elastic problem in spectral form for coupled analysis of aerodynamics and structures, which can be effective for design optimization of unsteady and dynamic problems. A limit cycle oscillation (LCO) is chosen for the validation and a new method to determine the LCO frequency is introduced based on the minimization of a second derivative of the aero-elastic formulation. Two examples of the limit cycle oscillation are tested: nonlinear, one degree-of-freedom mass-spring-damper system and two degrees-of-freedom oscillating airfoil under pitch and plunge motions. Results show good agreements with those of the conventional time-accurate simulations and wind tunnel experiments.

  7. NUMERICAL SOLUTION OF SINGULAR INVERSE NODAL PROBLEM BY USING CHEBYSHEV POLYNOMIALS

    OpenAIRE

    NEAMATY, ABDOLALI; YILMAZ, EMRAH; AKBARPOOR, SHAHRBANOO; DABBAGHIAN, ABDOLHADI

    2017-01-01

    In this study, we consider Sturm-Liouville problem in two cases: the first case having no singularity and the second case having a singularity at zero. Then, we calculate the eigenvalues and the nodal points and present the uniqueness theorem for the solution of the inverse problem by using a dense subset of the nodal points in two given cases. Also, we use Chebyshev polynomials of the first kind for calculating the approximate solution of the inverse nodal problem in these cases. Finally, we...

  8. Applying Semigroup Property of Enhanced Chebyshev Polynomials to Anonymous Authentication Protocol

    Directory of Open Access Journals (Sweden)

    Hong Lai

    2012-01-01

    Full Text Available We apply semigroup property of enhanced Chebyshev polynomials to present an anonymous authentication protocol. This paper aims at improving security and reducing computational and storage overhead. The proposed scheme not only has much lower computational complexity and cost in the initialization phase but also allows the users to choose their passwords freely. Moreover, it can provide revocation of lost or stolen smart card, which can resist man-in-the-middle attack and off-line dictionary attack together with various known attacks.

  9. Transition-state theory predicts clogging at the microscale

    Science.gov (United States)

    Laar, T. Van De; Klooster, S. Ten; Schroën, K.; Sprakel, J.

    2016-06-01

    Clogging is one of the main failure mechanisms encountered in industrial processes such as membrane filtration. Our understanding of the factors that govern the build-up of fouling layers and the emergence of clogs is largely incomplete, so that prevention of clogging remains an immense and costly challenge. In this paper we use a microfluidic model combined with quantitative real-time imaging to explore the influence of pore geometry and particle interactions on suspension clogging in constrictions, two crucial factors which remain relatively unexplored. We find a distinct dependence of the clogging rate on the entrance angle to a membrane pore which we explain quantitatively by deriving a model, based on transition-state theory, which describes the effect of viscous forces on the rate with which particles accumulate at the channel walls. With the same model we can also predict the effect of the particle interaction potential on the clogging rate. In both cases we find excellent agreement between our experimental data and theory. A better understanding of these clogging mechanisms and the influence of design parameters could form a stepping stone to delay or prevent clogging by rational membrane design.

  10. Comparison of Two-Block Decomposition Method and Chebyshev Rational Approximation Method for Depletion Calculation

    International Nuclear Information System (INIS)

    Lee, Yoon Hee; Cho, Nam Zin

    2016-01-01

    The code gives inaccurate results of nuclides for evaluation of source term analysis, e.g., Sr- 90, Ba-137m, Cs-137, etc. A Krylov Subspace method was suggested by Yamamoto et al. The method is based on the projection of solution space of Bateman equation to a lower dimension of Krylov subspace. It showed good accuracy in the detailed burnup chain calculation if dimension of the Krylov subspace is high enough. In this paper, we will compare the two methods in terms of accuracy and computing time. In this paper, two-block decomposition (TBD) method and Chebyshev rational approximation method (CRAM) are compared in the depletion calculations. In the two-block decomposition method, according to the magnitude of effective decay constant, the system of Bateman equation is decomposed into short- and longlived blocks. The short-lived block is calculated by the general Bateman solution and the importance concept. Matrix exponential with smaller norm is used in the long-lived block. In the Chebyshev rational approximation, there is no decomposition of the Bateman equation system, and the accuracy of the calculation is determined by the order of expansion in the partial fraction decomposition of the rational form. The coefficients in the partial fraction decomposition are determined by a Remez-type algorithm.

  11. A NEW TOOL FOR IMAGE ANALYSIS BASED ON CHEBYSHEV RATIONAL FUNCTIONS: CHEF FUNCTIONS

    International Nuclear Information System (INIS)

    Jiménez-Teja, Y.; Benítez, N.

    2012-01-01

    We introduce a new approach to the modeling of the light distribution of galaxies, an orthonormal polar basis formed by a combination of Chebyshev rational functions and Fourier polynomials that we call CHEF functions, or CHEFs. We have developed an orthonormalization process to apply this basis to pixelized images, and implemented the method as a Python pipeline. The new basis displays remarkable flexibility, being able to accurately fit all kinds of galaxy shapes, including irregulars, spirals, ellipticals, highly compact, and highly elongated galaxies. It does this while using fewer components than similar methods, as shapelets, and without producing artifacts, due to the efficiency of the rational Chebyshev polynomials to fit quickly decaying functions like galaxy profiles. The method is linear and very stable, and therefore is capable of processing large numbers of galaxies in a fast and automated way. Due to the high quality of the fits in the central parts of the galaxies, and the efficiency of the CHEF basis modeling galaxy profiles up to very large distances, the method provides highly accurate estimates of total galaxy fluxes and ellipticities. Future papers will explore in more detail the application of the method to perform multiband photometry, morphological classification, and weak shear measurements.

  12. Comparison of Two-Block Decomposition Method and Chebyshev Rational Approximation Method for Depletion Calculation

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yoon Hee; Cho, Nam Zin [KAERI, Daejeon (Korea, Republic of)

    2016-05-15

    The code gives inaccurate results of nuclides for evaluation of source term analysis, e.g., Sr- 90, Ba-137m, Cs-137, etc. A Krylov Subspace method was suggested by Yamamoto et al. The method is based on the projection of solution space of Bateman equation to a lower dimension of Krylov subspace. It showed good accuracy in the detailed burnup chain calculation if dimension of the Krylov subspace is high enough. In this paper, we will compare the two methods in terms of accuracy and computing time. In this paper, two-block decomposition (TBD) method and Chebyshev rational approximation method (CRAM) are compared in the depletion calculations. In the two-block decomposition method, according to the magnitude of effective decay constant, the system of Bateman equation is decomposed into short- and longlived blocks. The short-lived block is calculated by the general Bateman solution and the importance concept. Matrix exponential with smaller norm is used in the long-lived block. In the Chebyshev rational approximation, there is no decomposition of the Bateman equation system, and the accuracy of the calculation is determined by the order of expansion in the partial fraction decomposition of the rational form. The coefficients in the partial fraction decomposition are determined by a Remez-type algorithm.

  13. Accelerated solution of non-linear flow problems using Chebyshev iteration polynomial based RK recursions

    Energy Technology Data Exchange (ETDEWEB)

    Lorber, A.A.; Carey, G.F.; Bova, S.W.; Harle, C.H. [Univ. of Texas, Austin, TX (United States)

    1996-12-31

    The connection between the solution of linear systems of equations by iterative methods and explicit time stepping techniques is used to accelerate to steady state the solution of ODE systems arising from discretized PDEs which may involve either physical or artificial transient terms. Specifically, a class of Runge-Kutta (RK) time integration schemes with extended stability domains has been used to develop recursion formulas which lead to accelerated iterative performance. The coefficients for the RK schemes are chosen based on the theory of Chebyshev iteration polynomials in conjunction with a local linear stability analysis. We refer to these schemes as Chebyshev Parameterized Runge Kutta (CPRK) methods. CPRK methods of one to four stages are derived as functions of the parameters which describe an ellipse {Epsilon} which the stability domain of the methods is known to contain. Of particular interest are two-stage, first-order CPRK and four-stage, first-order methods. It is found that the former method can be identified with any two-stage RK method through the correct choice of parameters. The latter method is found to have a wide range of stability domains, with a maximum extension of 32 along the real axis. Recursion performance results are presented below for a model linear convection-diffusion problem as well as non-linear fluid flow problems discretized by both finite-difference and finite-element methods.

  14. Chebyshev Distance

    OpenAIRE

    Coghetto Roland

    2016-01-01

    In [21], Marco Riccardi formalized that ℝN-basis n is a basis (in the algebraic sense defined in [26]) of ℰTn${\\cal E}_T^n $ and in [20] he has formalized that ℰTn${\\cal E}_T^n $ is second-countable, we build (in the topological sense defined in [23]) a denumerable base of ℰTn${\\cal E}_T^n $.

  15. Chebyshev Distance

    Directory of Open Access Journals (Sweden)

    Coghetto Roland

    2016-06-01

    Full Text Available In [21], Marco Riccardi formalized that ℝN-basis n is a basis (in the algebraic sense defined in [26] of ℰTn${\\cal E}_T^n $ and in [20] he has formalized that ℰTn${\\cal E}_T^n $ is second-countable, we build (in the topological sense defined in [23] a denumerable base of ℰTn${\\cal E}_T^n $.

  16. Discovering Unique, Low-Energy Transition States Using Evolutionary Molecular Memetic Computing

    DEFF Research Database (Denmark)

    Ellabaan, Mostafa M Hashim; Ong, Y.S.; Handoko, S.D.

    2013-01-01

    In the last few decades, identification of transition states has experienced significant growth in research interests from various scientific communities. As per the transition states theory, reaction paths and landscape analysis as well as many thermodynamic properties of biochemical systems can...... be accurately identified through the transition states. Transition states describe the paths of molecular systems in transiting across stable states. In this article, we present the discovery of unique, low-energy transition states and showcase the efficacy of their identification using the memetic computing...... paradigm under a Molecular Memetic Computing (MMC) framework. In essence, the MMC is equipped with the tree-based representation of non-cyclic molecules and the covalent-bond-driven evolutionary operators, in addition to the typical backbone of memetic algorithms. Herein, we employ genetic algorithm...

  17. Chebyshev approximations for the transmission integral for one single line in Moessbauer spectroscopy

    International Nuclear Information System (INIS)

    Flores-Lamas, H.

    1994-01-01

    An analytic expansion, to arbitrary accuracy, of the transmission integral (TI) for a single Moessbauer line is presented. This serves for calculating the effective thickness (T a ) of an absorber in Moessbauer spectroscopy even for T a >10. The new analytic expansion arises from substituting in the TI expression the exponential function by a Chebyshev polynomials series. A very fast converging series for TI is obtained and used as a test function in a least squares fit to a simulated spectrum. The test yields satisfactory results. The area and height parameters calculated were found to be in good agreement with earlier results. The present analytic method assumes that the source and absorber widths are different. ((orig.))

  18. Coefficient of restitution in fractional viscoelastic compliant impacts using fractional Chebyshev collocation

    Science.gov (United States)

    Dabiri, Arman; Butcher, Eric A.; Nazari, Morad

    2017-02-01

    Compliant impacts can be modeled using linear viscoelastic constitutive models. While such impact models for realistic viscoelastic materials using integer order derivatives of force and displacement usually require a large number of parameters, compliant impact models obtained using fractional calculus, however, can be advantageous since such models use fewer parameters and successfully capture the hereditary property. In this paper, we introduce the fractional Chebyshev collocation (FCC) method as an approximation tool for numerical simulation of several linear fractional viscoelastic compliant impact models in which the overall coefficient of restitution for the impact is studied as a function of the fractional model parameters for the first time. Other relevant impact characteristics such as hysteresis curves, impact force gradient, penetration and separation depths are also studied.

  19. Chebyshev-Taylor Parameterization of Stable/Unstable Manifolds for Periodic Orbits: Implementation and Applications

    Science.gov (United States)

    Mireles James, J. D.; Murray, Maxime

    2017-12-01

    This paper develops a Chebyshev-Taylor spectral method for studying stable/unstable manifolds attached to periodic solutions of differential equations. The work exploits the parameterization method — a general functional analytic framework for studying invariant manifolds. Useful features of the parameterization method include the fact that it can follow folds in the embedding, recovers the dynamics on the manifold through a simple conjugacy, and admits a natural notion of a posteriori error analysis. Our approach begins by deriving a recursive system of linear differential equations describing the Taylor coefficients of the invariant manifold. We represent periodic solutions of these equations as solutions of coupled systems of boundary value problems. We discuss the implementation and performance of the method for the Lorenz system, and for the planar circular restricted three- and four-body problems. We also illustrate the use of the method as a tool for computing cycle-to-cycle connecting orbits.

  20. A Bivariate Chebyshev Spectral Collocation Quasilinearization Method for Nonlinear Evolution Parabolic Equations

    Directory of Open Access Journals (Sweden)

    S. S. Motsa

    2014-01-01

    Full Text Available This paper presents a new method for solving higher order nonlinear evolution partial differential equations (NPDEs. The method combines quasilinearisation, the Chebyshev spectral collocation method, and bivariate Lagrange interpolation. In this paper, we use the method to solve several nonlinear evolution equations, such as the modified KdV-Burgers equation, highly nonlinear modified KdV equation, Fisher's equation, Burgers-Fisher equation, Burgers-Huxley equation, and the Fitzhugh-Nagumo equation. The results are compared with known exact analytical solutions from literature to confirm accuracy, convergence, and effectiveness of the method. There is congruence between the numerical results and the exact solutions to a high order of accuracy. Tables were generated to present the order of accuracy of the method; convergence graphs to verify convergence of the method and error graphs are presented to show the excellent agreement between the results from this study and the known results from literature.

  1. A bivariate Chebyshev spectral collocation quasilinearization method for nonlinear evolution parabolic equations.

    Science.gov (United States)

    Motsa, S S; Magagula, V M; Sibanda, P

    2014-01-01

    This paper presents a new method for solving higher order nonlinear evolution partial differential equations (NPDEs). The method combines quasilinearisation, the Chebyshev spectral collocation method, and bivariate Lagrange interpolation. In this paper, we use the method to solve several nonlinear evolution equations, such as the modified KdV-Burgers equation, highly nonlinear modified KdV equation, Fisher's equation, Burgers-Fisher equation, Burgers-Huxley equation, and the Fitzhugh-Nagumo equation. The results are compared with known exact analytical solutions from literature to confirm accuracy, convergence, and effectiveness of the method. There is congruence between the numerical results and the exact solutions to a high order of accuracy. Tables were generated to present the order of accuracy of the method; convergence graphs to verify convergence of the method and error graphs are presented to show the excellent agreement between the results from this study and the known results from literature.

  2. Implementing Families of Implicit Chebyshev Methods with Exact Coefficients for the Numerical Integration of First- and Second-Order Differential Equations

    National Research Council Canada - National Science Library

    Mitchell, Jason

    2002-01-01

    A method is presented for the generation of exact numerical coefficients found in two families of implicit Chebyshev methods for the numerical integration of first- and second-order ordinary differential equations...

  3. Probing the transition state for nucleic acid hybridization using phi-value analysis.

    Science.gov (United States)

    Kim, Jandi; Shin, Jong-Shik

    2010-04-27

    Genetic regulation by noncoding RNA elements such as microRNA and small interfering RNA (siRNA) involves hybridization of a short single-stranded RNA with a complementary segment in a target mRNA. The physical basis of the hybridization process between the structured nucleic acids is not well understood primarily because of the lack of information about the transition-state structure. Here we use transition-state theory, inspired by phi-value analysis in protein folding studies, to provide quantitative analysis of the relationship between changes in the secondary structure stability and the activation free energy. Time course monitoring of the hybridization reaction was performed under pseudo-steady-state conditions using a single fluorophore. The phi-value analysis indicates that the native secondary structure remains intact in the transition state. The nativelike transition state was confirmed via examination of the salt dependence of the hybridization kinetics, indicating that the number of sodium ions associated with the transition state was not substantially affected by changes in the native secondary structure. These results propose that hybridization between structured nucleic acids undergoes a transition state leading to formation of a nucleation complex and then is followed by sequential displacement of preexisting base pairings involving successive small energy barriers. The proposed mechanism might provide new insight into physical processes during small RNA-mediated gene silencing, which is essential to selection of a target mRNA segment for siRNA design.

  4. Damage Identification of Bridge Based on Chebyshev Polynomial Fitting and Fuzzy Logic without Considering Baseline Model Parameters

    Directory of Open Access Journals (Sweden)

    Yu-Bo Jiao

    2015-01-01

    Full Text Available The paper presents an effective approach for damage identification of bridge based on Chebyshev polynomial fitting and fuzzy logic systems without considering baseline model data. The modal curvature of damaged bridge can be obtained through central difference approximation based on displacement modal shape. Depending on the modal curvature of damaged structure, Chebyshev polynomial fitting is applied to acquire the curvature of undamaged one without considering baseline parameters. Therefore, modal curvature difference can be derived and used for damage localizing. Subsequently, the normalized modal curvature difference is treated as input variable of fuzzy logic systems for damage condition assessment. Numerical simulation on a simply supported bridge was carried out to demonstrate the feasibility of the proposed method.

  5. The Rational Third-Kind Chebyshev Pseudospectral Method for the Solution of the Thomas-Fermi Equation over Infinite Interval

    Directory of Open Access Journals (Sweden)

    Majid Tavassoli Kajani

    2013-01-01

    Full Text Available We propose a pseudospectral method for solving the Thomas-Fermi equation which is a nonlinear ordinary differential equation on semi-infinite interval. This approach is based on the rational third-kind Chebyshev pseudospectral method that is indeed a combination of Tau and collocation methods. This method reduces the solution of this problem to the solution of a system of algebraic equations. Comparison with some numerical solutions shows that the present solution is highly accurate.

  6. Wind Turbine Driving a PM Synchronous Generator Using Novel Recurrent Chebyshev Neural Network Control with the Ideal Learning Rate

    Directory of Open Access Journals (Sweden)

    Chih-Hong Lin

    2016-06-01

    Full Text Available A permanent magnet (PM synchronous generator system driven by wind turbine (WT, connected with smart grid via AC-DC converter and DC-AC converter, are controlled by the novel recurrent Chebyshev neural network (NN and amended particle swarm optimization (PSO to regulate output power and output voltage in two power converters in this study. Because a PM synchronous generator system driven by WT is an unknown non-linear and time-varying dynamic system, the on-line training novel recurrent Chebyshev NN control system is developed to regulate DC voltage of the AC-DC converter and AC voltage of the DC-AC converter connected with smart grid. Furthermore, the variable learning rate of the novel recurrent Chebyshev NN is regulated according to discrete-type Lyapunov function for improving the control performance and enhancing convergent speed. Finally, some experimental results are shown to verify the effectiveness of the proposed control method for a WT driving a PM synchronous generator system in smart grid.

  7. MANGO PROPAGATION

    OpenAIRE

    ALBERTO CARLOS DE QUEIROZ PINTO; VICTOR GALÁN SAÚCO; SISIR KUMAR MITRA; FRANCISCO RICARDO FERREIRA

    2018-01-01

    ABSTRACT This Chapter has the objectives to search, through the review of the available literature, important informations on the evolution of mango propagation regarding theoretical and practical aspects from cellular base of sexual propagation, nursery structures and organizations, substrate compositions and uses, importance of rootstock and scion selections, also it will be described the preparation and transport of the grafts (stem and bud) as well as the main asexual propagation methods...

  8. A New Six-Parameter Model Based on Chebyshev Polynomials for Solar Cells

    Directory of Open Access Journals (Sweden)

    Shu-xian Lun

    2015-01-01

    Full Text Available This paper presents a new current-voltage (I-V model for solar cells. It has been proved that series resistance of a solar cell is related to temperature. However, the existing five-parameter model ignores the temperature dependence of series resistance and then only accurately predicts the performance of monocrystalline silicon solar cells. Therefore, this paper uses Chebyshev polynomials to describe the relationship between series resistance and temperature. This makes a new parameter called temperature coefficient for series resistance introduced into the single-diode model. Then, a new six-parameter model for solar cells is established in this paper. This new model can improve the accuracy of the traditional single-diode model and reflect the temperature dependence of series resistance. To validate the accuracy of the six-parameter model in this paper, five kinds of silicon solar cells with different technology types, that is, monocrystalline silicon, polycrystalline silicon, thin film silicon, and tripe-junction amorphous silicon, are tested at different irradiance and temperature conditions. Experiment results show that the six-parameter model proposed in this paper is an I-V model with moderate computational complexity and high precision.

  9. Application of Chebyshev Formalism to Identify Nonlinear Magnetic Field Components in Beam Transport Systems

    Energy Technology Data Exchange (ETDEWEB)

    Spata, Michael [Old Dominion Univ., Norfolk, VA (United States)

    2012-08-01

    An experiment was conducted at Jefferson Lab's Continuous Electron Beam Accelerator Facility to develop a beam-based technique for characterizing the extent of the nonlinearity of the magnetic fields of a beam transport system. Horizontally and vertically oriented pairs of air-core kicker magnets were simultaneously driven at two different frequencies to provide a time-dependent transverse modulation of the beam orbit relative to the unperturbed reference orbit. Fourier decomposition of the position data at eight different points along the beamline was then used to measure the amplitude of these frequencies. For a purely linear transport system one expects to find solely the frequencies that were applied to the kickers with amplitudes that depend on the phase advance of the lattice. In the presence of nonlinear fields one expects to also find harmonics of the driving frequencies that depend on the order of the nonlinearity. Chebyshev polynomials and their unique properties allow one to directly quantify the magnitude of the nonlinearity with the minimum error. A calibration standard was developed using one of the sextupole magnets in a CEBAF beamline. The technique was then applied to a pair of Arc 1 dipoles and then to the magnets in the Transport Recombiner beamline to measure their multipole content as a function of transverse position within the magnets.

  10. Quaternion-based adaptive output feedback attitude control of spacecraft using Chebyshev neural networks.

    Science.gov (United States)

    Zou, An-Min; Dev Kumar, Krishna; Hou, Zeng-Guang

    2010-09-01

    This paper investigates the problem of output feedback attitude control of an uncertain spacecraft. Two robust adaptive output feedback controllers based on Chebyshev neural networks (CNN) termed adaptive neural networks (NN) controller-I and adaptive NN controller-II are proposed for the attitude tracking control of spacecraft. The four-parameter representations (quaternion) are employed to describe the spacecraft attitude for global representation without singularities. The nonlinear reduced-order observer is used to estimate the derivative of the spacecraft output, and the CNN is introduced to further improve the control performance through approximating the spacecraft attitude motion. The implementation of the basis functions of the CNN used in the proposed controllers depends only on the desired signals, and the smooth robust compensator using the hyperbolic tangent function is employed to counteract the CNN approximation errors and external disturbances. The adaptive NN controller-II can efficiently avoid the over-estimation problem (i.e., the bound of the CNNs output is much larger than that of the approximated unknown function, and hence, the control input may be very large) existing in the adaptive NN controller-I. Both adaptive output feedback controllers using CNN can guarantee that all signals in the resulting closed-loop system are uniformly ultimately bounded. For performance comparisons, the standard adaptive controller using the linear parameterization of spacecraft attitude motion is also developed. Simulation studies are presented to show the advantages of the proposed CNN-based output feedback approach over the standard adaptive output feedback approach.

  11. Using Chebyshev polynomials and approximate inverse triangular factorizations for preconditioning the conjugate gradient method

    Science.gov (United States)

    Kaporin, I. E.

    2012-02-01

    In order to precondition a sparse symmetric positive definite matrix, its approximate inverse is examined, which is represented as the product of two sparse mutually adjoint triangular matrices. In this way, the solution of the corresponding system of linear algebraic equations (SLAE) by applying the preconditioned conjugate gradient method (CGM) is reduced to performing only elementary vector operations and calculating sparse matrix-vector products. A method for constructing the above preconditioner is described and analyzed. The triangular factor has a fixed sparsity pattern and is optimal in the sense that the preconditioned matrix has a minimum K-condition number. The use of polynomial preconditioning based on Chebyshev polynomials makes it possible to considerably reduce the amount of scalar product operations (at the cost of an insignificant increase in the total number of arithmetic operations). The possibility of an efficient massively parallel implementation of the resulting method for solving SLAEs is discussed. For a sequential version of this method, the results obtained by solving 56 test problems from the Florida sparse matrix collection (which are large-scale and ill-conditioned) are presented. These results show that the method is highly reliable and has low computational costs.

  12. Visualization of the Differential Transition State Stabilization within the Active Site Environment

    Directory of Open Access Journals (Sweden)

    Jerzy Leszczynski

    2004-05-01

    Full Text Available Abstract: Increasing interest in the enzymatic reaction mechanisms and in the nature of catalytic effects in enzymes causes the need of appropriate visualization methods. A new interactive method to investigate catalytic effects using differential transition state stabilization approach (DTSS [1, 2] is presented. The catalytic properties of the active site of cytidine deaminase (E.C. 3.5.4.5 is visualized in the form of differential electrostatic properties. The visualization was implemented using scripting interface of VMD [3]. Cumulative Atomic Multipole Moments (CAMM [4,5,6] were utilized for efficient yet accurate evaluation of the electrostatic properties. The implementation is efficient enough for interactive presentation of catalytic effects in the active site of the enzyme due to transition state or substrate movement. This system of visualization of DTTS approach can be potentially used to validate hypotheses regarding the catalytic mechanism or to study binding properties of transition state analogues.

  13. Kinetic Analysis for Macrocyclizations Involving Anionic Template at the Transition State

    Directory of Open Access Journals (Sweden)

    Vicente Martí-Centelles

    2012-01-01

    competitive oligomerization/polymerization processes yielding undesired oligomeric/polymeric byproducts. The effect of anions has also been included in the kinetic models, as they can act as catalytic templates in the transition state reducing and stabilizing the transition state. The corresponding differential equation systems for each kinetic model can be solved numerically. Through a comprehensive analysis of these results, it is possible to obtain a better understanding of the different parameters that are involved in the macrocyclization reaction mechanism and to develop strategies for the optimization of the desired processes.

  14. MANGO PROPAGATION

    Directory of Open Access Journals (Sweden)

    ALBERTO CARLOS DE QUEIROZ PINTO

    2018-03-01

    Full Text Available ABSTRACT This Chapter has the objectives to search, through the review of the available literature, important informations on the evolution of mango propagation regarding theoretical and practical aspects from cellular base of sexual propagation, nursery structures and organizations, substrate compositions and uses, importance of rootstock and scion selections, also it will be described the preparation and transport of the grafts (stem and bud as well as the main asexual propagation methods their uses and practices. Finally, pattern and quality of graft mangos and their commercialization aspects will be discussed in this Chapter.

  15. Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.

    Science.gov (United States)

    Banerjee, Amartya S; Lin, Lin; Suryanarayana, Phanish; Yang, Chao; Pask, John E

    2018-06-12

    We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (>1,000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to (1) compute a set of vectors that span the occupied subspace of the Hamiltonian; (2) reduce subspace diagonalization to just partially occupied states; and (3) obtain those states in an efficient, scalable manner via an inner Chebyshev filter iteration. By reducing the necessary computation to just partially occupied states and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 s on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 h (of wall time).

  16. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    Science.gov (United States)

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  17. Transition State Gauche Effects Control the Torquoselectivities of the Electrocyclizations of Chiral 1-Azatrienes.

    Science.gov (United States)

    Patel, Ashay; Vella, Joseph R; Ma, Zhi-Xiong; Hsung, R P; Houk, K N

    2015-12-04

    Hsung et al. have reported a series of torquoselective electrocyclizations of chiral 1-azahexa-1E,3Z,5E-trienes that yield functionalized dihydropyridines. To understand the origins of the torquoselectivities of these azaelectrocyclizations, we modeled these electrocyclic ring closures using the M06-2X density functional. A new stereochemical model that rationalizes the observed 1,2 stereoinduction emerges from these computations. This model is an improvement and generalization of the "inside-alkoxy" model used to rationalize stereoselectivities of the 1,3-dipolar cycloaddition of chiral allyl ethers and emphasizes a stabilizing hyperconjugative effect, which we have termed a transition state gauche effect. This stereoelectronic effect controls the conformational preferences at the electrocyclization transition states, and only in one of the allowed disrotatory electrocyclization transition states is the ideal stereoelectronic arrangement achieved without the introduction of a steric clash. Computational experiments confirm the role of this effect as a stereodeterminant since substrates with electropositive groups and electronegative groups have different conformational preferences at the transition state and undergo ring closure with divergent stereochemical outcomes. This predicted reversal of stereoselectivity for the ring closures of several silyl substituted azatrienes have been demonstrated experimentally.

  18. Efficient Computation of Transition State Resonances and Reaction Rates from a Quantum Normal Form

    NARCIS (Netherlands)

    Schubert, Roman; Waalkens, Holger; Wiggins, Stephen

    2006-01-01

    A quantum version of a recent formulation of transition state theory in phase space is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high accuracy. The algorithm is especially efficient for

  19. Wigner's dynamical transition state theory in phase space : classical and quantum

    NARCIS (Netherlands)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs

  20. Molecular dynamics simulations from putative transition states of alpha-spectrin SH3 domain

    NARCIS (Netherlands)

    Periole, Xavier; Vendruscolo, Michele; Mark, Alan E.

    2007-01-01

    A series of molecular dynamics simulations in explicit solvent were started from nine structural models of the transition state of the SH3 domain of alpha-spectrin, which were generated by Lindorff Larsen et al. (Nat Struct Mol Biol 2004;11:443-449) using molecular dynamics simulations in which

  1. Numerical Simulation of One-Dimensional Fractional Nonsteady Heat Transfer Model Based on the Second Kind Chebyshev Wavelet

    Directory of Open Access Journals (Sweden)

    Fuqiang Zhao

    2017-01-01

    Full Text Available In the current study, a numerical technique for solving one-dimensional fractional nonsteady heat transfer model is presented. We construct the second kind Chebyshev wavelet and then derive the operational matrix of fractional-order integration. The operational matrix of fractional-order integration is utilized to reduce the original problem to a system of linear algebraic equations, and then the numerical solutions obtained by our method are compared with those obtained by CAS wavelet method. Lastly, illustrated examples are included to demonstrate the validity and applicability of the technique.

  2. Performance evaluation of high rate space–time trellis-coded modulation using Gauss–Chebyshev quadrature technique

    CSIR Research Space (South Africa)

    Sokoya, O

    2008-05-01

    Full Text Available combines both simplicity and accuracy in finding the closed form expression of the PEP. The paper is organised as follows. In Section 2, we discuss the general transmission model of the HR-STTCM and the channel model. In Section 3, we describe... the derivation of the PEP using the Gauss–Chebyshev quadrature technique and also give a numerical example. In Section 4, we use the PEP obtained in Section 3 to estimate the average BEP for slow fading channels. Section 5 concludes the paper with discussion...

  3. An Operational Matrix Technique for Solving Variable Order Fractional Differential-Integral Equation Based on the Second Kind of Chebyshev Polynomials

    Directory of Open Access Journals (Sweden)

    Jianping Liu

    2016-01-01

    Full Text Available An operational matrix technique is proposed to solve variable order fractional differential-integral equation based on the second kind of Chebyshev polynomials in this paper. The differential operational matrix and integral operational matrix are derived based on the second kind of Chebyshev polynomials. Using two types of operational matrixes, the original equation is transformed into the arithmetic product of several dependent matrixes, which can be viewed as an algebraic system after adopting the collocation points. Further, numerical solution of original equation is obtained by solving the algebraic system. Finally, several examples show that the numerical algorithm is computationally efficient.

  4. Pseudospectral methods on a semi-infinite interval with application to the hydrogen atom: a comparison of the mapped Fourier-sine method with Laguerre series and rational Chebyshev expansions

    International Nuclear Information System (INIS)

    Boyd, John P.; Rangan, C.; Bucksbaum, P.H.

    2003-01-01

    The Fourier-sine-with-mapping pseudospectral algorithm of Fattal et al. [Phys. Rev. E 53 (1996) 1217] has been applied in several quantum physics problems. Here, we compare it with pseudospectral methods using Laguerre functions and rational Chebyshev functions. We show that Laguerre and Chebyshev expansions are better suited for solving problems in the interval r in R set of [0,∞] (for example, the Coulomb-Schroedinger equation), than the Fourier-sine-mapping scheme. All three methods give similar accuracy for the hydrogen atom when the scaling parameter L is optimum, but the Laguerre and Chebyshev methods are less sensitive to variations in L. We introduce a new variant of rational Chebyshev functions which has a more uniform spacing of grid points for large r, and gives somewhat better results than the rational Chebyshev functions of Boyd [J. Comp. Phys. 70 (1987) 63

  5. Chebyshev polynomial functions based locally recurrent neuro-fuzzy information system for prediction of financial and energy market data

    Directory of Open Access Journals (Sweden)

    A.K. Parida

    2016-09-01

    Full Text Available In this paper Chebyshev polynomial functions based locally recurrent neuro-fuzzy information system is presented for the prediction and analysis of financial and electrical energy market data. The normally used TSK-type feedforward fuzzy neural network is unable to take the full advantage of the use of the linear fuzzy rule base in accurate input–output mapping and hence the consequent part of the rule base is made nonlinear using polynomial or arithmetic basis functions. Further the Chebyshev polynomial functions provide an expanded nonlinear transformation to the input space thereby increasing its dimension for capturing the nonlinearities and chaotic variations in financial or energy market data streams. Also the locally recurrent neuro-fuzzy information system (LRNFIS includes feedback loops both at the firing strength layer and the output layer to allow signal flow both in forward and backward directions, thereby making the LRNFIS mimic a dynamic system that provides fast convergence and accuracy in predicting time series fluctuations. Instead of using forward and backward least mean square (FBLMS learning algorithm, an improved Firefly-Harmony search (IFFHS learning algorithm is used to estimate the parameters of the consequent part and feedback loop parameters for better stability and convergence. Several real world financial and energy market time series databases are used for performance validation of the proposed LRNFIS model.

  6. Transition state theory approach to polymer escape from a one dimensional potential well.

    Science.gov (United States)

    Mökkönen, Harri; Ikonen, Timo; Ala-Nissila, Tapio; Jónsson, Hannes

    2015-06-14

    The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynamical simulations. The minimum energy path of the transitions becomes flat and the dynamics diffusive for long polymers making the Kramers-Langer estimate poor. However, TST with dynamical corrections based on short time trajectories started at the transition state gives rate constant estimates that agree within a factor of two with the molecular dynamics simulations over a wide range of bead coupling constants and polymer lengths. The computational effort required by the TST approach does not depend on the escape rate and is much smaller than that required by molecular dynamics simulations.

  7. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, Don Wesley [Univ. of California, Berkeley, CA (United States)

    1994-08-01

    Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O3-. A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO2, has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO2 molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO2 reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C2- - C11-), and van der Waals clusters (X-(CO2)n, X = I, Br, Cl; n {le} 13 and I- (N2O)n=1--11). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X-(CO2)n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products.

  8. Four Generations of Transition State Analogues for Human Purine Nucleoside Phosphorylase

    Energy Technology Data Exchange (ETDEWEB)

    Ho, M.; Shi, W; Rinaldo-Mathis, A; Tyler, P; Evans, G; Almo, S; Schramm, V

    2010-01-01

    Inhibition of human purine nucleoside phosphorylase (PNP) stops growth of activated T-cells and the formation of 6-oxypurine bases, making it a target for leukemia, autoimmune disorders, and gout. Four generations of ribocation transition-state mimics bound to PNP are structurally characterized. Immucillin-H (K*{sub i} = 58 pM, first-generation) contains an iminoribitol cation with four asymmetric carbons. DADMe-Immucillin-H (K*{sub i} = 9 pM, second-generation), uses a methylene-bridged dihydroxypyrrolidine cation with two asymmetric centers. DATMe-Immucillin-H (K*{sub i} = 9 pM, third-generation) contains an open-chain amino alcohol cation with two asymmetric carbons. SerMe-ImmH (K*{sub i} = 5 pM, fourth-generation) uses achiral dihydroxyaminoalcohol seramide as the ribocation mimic. Crystal structures of PNPs establish features of tight binding to be; (1) ion-pair formation between bound phosphate (or its mimic) and inhibitor cation, (2) leaving-group interactions to N1, O6, and N7 of 9-deazahypoxanthine, (3) interaction between phosphate and inhibitor hydroxyl groups, and (4) His257 interacting with the 5{prime}-hydroxyl group. The first generation analogue is an imperfect fit to the catalytic site with a long ion pair distance between the iminoribitol and bound phosphate and weaker interactions to the leaving group. Increasing the ribocation to leaving-group distance in the second- to fourth-generation analogues provides powerful binding interactions and a facile synthetic route to powerful inhibitors. Despite chemical diversity in the four generations of transition-state analogues, the catalytic site geometry is almost the same for all analogues. Multiple solutions in transition-state analogue design are available to convert the energy of catalytic rate enhancement to binding energy in human PNP.

  9. Study of radicals, clusters and transition state species by anion photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Arnold, D.W.

    1994-08-01

    Free radicals, elemental and van der Waals clusters and transition state species for bimolecular chemical reactions are investigated using anion photoelectron spectroscopy. Several low-lying electronic states of ozone have been identified via photoelectron spectroscopy of O 3 - . A characterization of these states is important to models for atmospheric ozone reaction kinetics. The fluoroformyloxyl radical, FCO 2 , has been investigated, providing vibrational frequencies and energies for two electronic states. The technique has also been employed to make the first direct observation and characterization of the NNO 2 molecule. Several electronic states are observed for this species which is believed to play a role as a reactive intermediate in the N + NO 2 reaction. The experimental results for all three of these radicals are supplemented by ab initio investigations of their molecular properties. The clusters investigations include studies of elemental carbon clusters (C 2 - - C 11 - ), and van der Waals clusters (X - (CO 2 ) n , X = I, Br, Cl; n ≤ 13 and I - (N 2 O) n=1--11 ). Primarily linear clusters are observed for the smaller carbon clusters, while the spectra of the larger clusters contain contribution from cyclic anion photodetachment. Very interesting ion-solvent interactions are observed in the X - (CO 2 )n clusters. The transition state regions for several bimolecular chemical reactions have also been investigated by photodetachment of a negative ion precursor possessing a geometry similar to that of the transition state species. These spectra show features which are assigned to motions of the unstable neutral complex existing between reactants and products

  10. Beam propagation

    International Nuclear Information System (INIS)

    Hermansson, B.R.

    1989-01-01

    The main part of this thesis consists of 15 published papers, in which the numerical Beam Propagating Method (BPM) is investigated, verified and used in a number of applications. In the introduction a derivation of the nonlinear Schroedinger equation is presented to connect the beginning of the soliton papers with Maxwell's equations including a nonlinear polarization. This thesis focuses on the wide use of the BPM for numerical simulations of propagating light and particle beams through different types of structures such as waveguides, fibers, tapers, Y-junctions, laser arrays and crystalline solids. We verify the BPM in the above listed problems against other numerical methods for example the Finite-element Method, perturbation methods and Runge-Kutta integration. Further, the BPM is shown to be a simple and effective way to numerically set up the Green's function in matrix form for periodic structures. The Green's function matrix can then be diagonalized with matrix methods yielding the eigensolutions of the structure. The BPM inherent transverse periodicity can be untied, if desired, by for example including an absorptive refractive index at the computational window edges. The interaction of two first-order soliton pulses is strongly dependent on the phase relationship between the individual solitons. When optical phase shift keying is used in coherent one-carrier wavelength communication, the fiber attenuation will suppress or delay the nonlinear instability. (orig.)

  11. Experimental and theoretical examples of the value and limitations of transition state theory

    International Nuclear Information System (INIS)

    Golden, D.M.

    1979-01-01

    Value and limitations of transition-state theory (TST) are reviewed. TST analyses of the temperature dependence of the ''direct'' reactions CH 3 + CH 3 CHO → CH 4 + CH 3 CO (1) and O + CH 4 → OH + CH 3 (2) are presented in detail, and other examples of TST usefulness are recalled. Limitations are discussed for bimolecular processes in terms of ''complex'' vs ''direct'' mechanisms. The reaction OH + CO → CO 2 + H is discussed in this context. Limitations for unimolecular processes seem to arise only for simple bond fission processes, and recent advances are noted. 2 figures, 5 tables

  12. Experimental and theoretical examples of the value and limitations of transition state theory

    Science.gov (United States)

    Golden, D. M.

    1979-01-01

    Value and limitations of transition-state theory (TST) are reviewed. TST analyses of the temperature dependence of the 'direct' reactions CH3 + CH3CHO yields CH4 + CH3CO(1) and O + CH4 yields OH + CH3(2) are presented in detail, and other examples of TST usefulness are recalled. Limitations are discussed for bimolecular processes in terms of 'complex' vs. 'direct' mechanisms. The reaction OH + CO yields CO2 + H is discussed in this context. Limitations for unimolecular processes seem to arise only for simple bond fission processes, and recent advances are noted.

  13. Variational transition state theory for multidimensional activated rate processes in the presence of anisotropic friction

    Science.gov (United States)

    Berezhkovskii, Alexander M.; Frishman, Anatoli M.; Pollak, Eli

    1994-09-01

    Variational transition state theory (VTST) is applied to the study of the activated escape of a particle trapped in a multidimensional potential well and coupled to a heat bath. Special attention is given to the dependence of the rate constant on the friction coefficients in the case of anisotropic friction. It is demonstrated explicitly that both the traditional as well as the nontraditional scenarios for the particle escape are recovered uniformly within the framework of VTST. Effects such as saddle point avoidance and friction dependence of the activation energy are derived from VTST using optimized planar dividing surfaces.

  14. Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility.

    Science.gov (United States)

    Jain, Amber; Herman, Michael F; Ouyang, Wenjun; Subotnik, Joseph E

    2015-10-07

    We provide an in-depth investigation of transmission coefficients as computed using the augmented-fewest switches surface hopping algorithm in the low energy regime. Empirically, microscopic reversibility is shown to hold approximately. Furthermore, we show that, in some circumstances, including decoherence on top of surface hopping calculations can help recover (as opposed to destroy) oscillations in the transmission coefficient as a function of energy; these oscillations can be studied analytically with semiclassical scattering theory. Finally, in the spirit of transition state theory, we also show that transmission coefficients can be calculated rather accurately starting from the curve crossing point and running trajectories forwards and backwards.

  15. Are boat transition states likely to occur in Cope rearrangements? A DFT study of the biogenesis of germacranes

    Directory of Open Access Journals (Sweden)

    José Enrique Barquera-Lozada

    2017-09-01

    Full Text Available It has been proposed that elemanes are biogenetically formed from germacranes by Cope sigmatropic rearrangements. Normally, this reaction proceeds through a transition state with a chair conformation. However, the transformation of schkuhriolide (germacrane into elemanschkuhriolide (elemane may occur through a boat transition state due to the final configuration of the elemanschkuhriolide, but this transition state is questionable due to its high energy. The possible mechanisms of this transformation were studied in the density functional theory frame. The mechanistic differences between the transformation of (Z,E-germacranes and (E,E-germacranes were also studied. We found that (Z,E-germacranolides are significantly more stable than (E,E-germacranolides and elemanolides. In the specific case of schkuhriolide, even when the boat transition state is not energetically favored, a previous hemiacetalization lowers enough the energetic barrier to allow the formation of a very stable elemanolide that is even more stable than its (Z,E-germacrane.

  16. The peptide-receptive transition state of MHC-1 molecules: Insight from structure and molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Robinson H.; Mage, M.; Dolan, M.; Wang, R.; Boyd, L.; Revilleza, M.; Natarajan, K.; Myers, N.; Hansen, T.; Margulies, D.

    2012-05-01

    MHC class I (MHC-I) proteins of the adaptive immune system require antigenic peptides for maintenance of mature conformation and immune function via specific recognition by MHC-I-restricted CD8(+) T lymphocytes. New MHC-I molecules in the endoplasmic reticulum are held by chaperones in a peptide-receptive (PR) transition state pending release by tightly binding peptides. In this study, we show, by crystallographic, docking, and molecular dynamics methods, dramatic movement of a hinged unit containing a conserved 3(10) helix that flips from an exposed 'open' position in the PR transition state to a 'closed' position with buried hydrophobic side chains in the peptide-loaded mature molecule. Crystallography of hinged unit residues 46-53 of murine H-2L(d) MHC-I H chain, complexed with mAb 64-3-7, demonstrates solvent exposure of these residues in the PR conformation. Docking and molecular dynamics predict how this segment moves to help form the A and B pockets crucial for the tight peptide binding needed for stability of the mature peptide-loaded conformation, chaperone dissociation, and Ag presentation.

  17. A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

    International Nuclear Information System (INIS)

    Klimes, JirI; Michaelides, Angelos; Bowler, David R

    2010-01-01

    The performance of a variety of techniques for locating transition states on potential energy surfaces is evaluated within the density functional theory framework. Diffusion of a water molecule across NaCl(001) and HCl bond breaking on the same surface are treated as general test cases; the former is an example of a low barrier diffusion process and the latter an example of a relatively high barrier covalent bond rupture event. The methods considered include the nudged elastic band (NEB), Dewar, Healy and Stewart (DHS), dimer, constrained optimization (CO), activation-relaxation technique (ART) and one-side growing string (OGS) as well as novel combinations of the DHS with growing string (DHS + GS) and DHS plus climbing image (CI-DHS). A key conclusion to come from this study is that the NEB method is relatively fast, especially when just a single (climbing) image is used. Indeed, using more images represents an unnecessary computational burden for our set of processes. The dimer method exhibits variable performance; being poor for the water diffusion processes, which have small activation energies, but much more efficient for the HCl bond breaking process which has a higher barrier. When only a poor initial guess of the transition state geometry is available, the CI-DHS scheme is one of the most efficient techniques considered. And as a means to quickly establish an approximate minimum energy pathway the DHS + GS scheme offers some potential.

  18. Variational transition-state theory. Progress report, February 1981-January 1983

    International Nuclear Information System (INIS)

    Truhlar, D.G.

    1983-01-01

    During the past two years we have extended the variational transition-state theory in several ways. Especially notable is that we have developed several new methods for calculating tunneling probabilities, including two general techniques applicable to systems with small and large reaction-path curvature. We have tested these methods successfully against accurate quantal calculations, and we have applied them to real systems in three dimensions. We have also developed general algorithms for variational transition state theory calculations on polyatomic systems and we have applied these to the combustion reaction OH + H 2 → H 2 O + H. We have developed and successfully applied a statistical-diabatic theory for state-selected rates. We made a totally ab initio prediction of an absolute chemical reaction rate, for the reaction Mu + H 2 → MuH + H, using an accurate potential energy surface and ethods that we had demonstrated to be reliable by tests against accurate quantal collinear results. This prediction has now been confirmed by unpublished experiments; I believe that this is the first reliable ab initio prediction of a chemical rection rate prior to its measurement. In the rest of this technical progress report we give further details of these and other studies we have carried out in the last two years under this contract

  19. Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory

    Science.gov (United States)

    Rietze, Clemens; Titov, Evgenii; Lindner, Steven; Saalfrank, Peter

    2017-08-01

    The thermal Z\\to E (back-)isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model—Z\\to E isomerization in azobenzene—a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z\\to E (back-)isomerization of azobenzenes under solvent-free conditions.

  20. State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2015-12-23

    Energy flow and sequestration at the state-to-state level are investigated for a prototypical four-atom reaction, H2 + OH → H + H2O, using a transition-state wave packet (TSWP) method. The product state distribution is found to depend strongly on the reactant vibrational excitation, indicating mode specificity at the state-to-state level. From a local-mode perspective, it is shown that the vibrational excitation of the H2O product derives from two different sources, one attributable to the energy flow along the reaction coordinate into the newly formed OH bond and the other due to the sequestration of the vibrational energy in the OH spectator moiety during the reaction. The analysis provided a unified interpretation of some seemingly contradicting experimental observations. It is further shown that the transfer of vibrational energy from the OH reactant to H2O product is gated by the transition state, accomplished coherently by multiple TSWPs with the corresponding OH vibrational excitation.

  1. Secondary deuterium isotope effects and transition state structure in the aromatic claisen rearrangement

    International Nuclear Information System (INIS)

    McMichael, K.D.; Korver, G.L.

    1979-01-01

    Kinetic experiments were carried out simultaneously on separate methyl salicylate solutions of allyl phenyl ether and its deuterated phenyl analogues at 170 to 195 0 C. Gas chromatographic analysis for allyl phenyl ether using an internal standard (anisole) and mechanical integration produced concentration/time data which were fitted to the exponential form of the first-order rate equation by a standard and nonlinear least-square program. At least 15 points were obtained for each run, covering 10 to 85% reaction. The derived isotope effects show no temperature dependence. Averages for 6 runs with each compound are k/sub H//k/sub α-D 2 / = 1.18 and K/sub H//k/sub γ-D 2 / = 0.95. An equilibrium α effect of 1.30 and a γ effect of 0.87 may be calculated for both deuterium atoms at 185 0 C. These results show that the C--H vibration frequencies are approximately (1.18 - 1)/(1.27 - 1) or 57 to 77% of the way from those of allyl phenyl ether to those of the cyclohexadiene intermediate. The C--H frequencies of the γ carbon in the transition state are about (0.95 - 1)/(0.88 - 1) or 22 to 62% of the way to those of the intermediate. The structure of the transition state, as far as these bonding frequencies are concerned, is consistent with the Claisen rearrangement

  2. On the use of a spatial Chebyshev polynomials together with the collocation method in solving radiative transfer problem in a slab

    International Nuclear Information System (INIS)

    Haggag, M.H.; Al-Gorashi, A.K.; Machali, H.M.

    2013-01-01

    In this study, the integral form of the radiative transfer equation in planar slab with isotropic scattering has been studied by using the Chebyshev polynomial approximation which is called TN method. The scalar flux is expanded in terms of Chebyshev polynomials in the space variable. The expansion coefficients are solutions to a system of linear algebraic equations. Analytical expressions are given for the scalar and angular flux everywhere in the slab. Numerical calculations are done for the transmissivity and reflectivity of slabs with various values of the single scattering albedo. Calculations are also carried out for the transmitted and reflected angular intensity at the slab boundaries. Our numerical results are in a very good agreement with other results, as shown in the tables

  3. Insights from the structure of a smallpox virus topoisomerase-DNA transition state mimic

    Science.gov (United States)

    Perry, Kay; Hwang, Young; Bushman, Frederic D.; Van Duyne, Gregory D.

    2010-01-01

    Summary Poxviruses encode their own type IB topoisomerases (TopIBs) which release superhelical tension generated by replication and transcription of their genomes. To investigate the reaction catalyzed viral TopIBs, we have determined the structure of a variola virus topoisomerase-DNA complex trapped as a vanadate transition state mimic. The structure reveals how the viral TopIB enzymes are likely to position the DNA duplex for ligation following relaxation of supercoils and identifies the sources of friction observed in single molecule experiments that argue against free rotation. The structure also identifies a conformational change in the leaving group sugar that must occur prior to cleavage and reveals a mechanism for promoting ligation following relaxation of supercoils that involves a novel Asp-minor groove interaction. Overall, the new structural data support a common catalytic mechanism for the TopIB superfamily but indicate distinct methods for controlling duplex rotation in the small vs. large enzyme subfamilies. PMID:20152159

  4. Dynamics of SARS-coronavirus HR2 domain in the prefusion and transition states

    Science.gov (United States)

    McReynolds, Susanna; Jiang, Shaokai; Rong, Lijun; Caffrey, Michael

    2009-12-01

    The envelope glycoproteins S1 and S2 of severe acute respiratory syndrome coronavirus (SARS-CoV) mediate viral entry by conformational change from a prefusion state to a postfusion state that enables fusion of the viral and target membranes. In this work we present the characterization of the dynamic properties of the SARS-CoV S2-HR2 domain (residues 1141-1193 of S) in the prefusion and newly discovered transition states by NMR 15N relaxation studies. The dynamic properties of the different states, which are stabilized under different experimental conditions, extend the current model of viral membrane fusion and give insight into the design of structure-based antagonists of SARS-CoV in particular, as well as other enveloped viruses such as HIV.

  5. Inhibition and Structure of Trichomonas vaginalis Purine Nucleoside Phosphorylase with Picomolar Transition State Analogues

    Energy Technology Data Exchange (ETDEWEB)

    Rinaldo-Matthis,A.; Wing, C.; Ghanem, M.; Deng, H.; Wu, P.; Gupta, A.; Tyler, P.; Evans, G.; Furneaux, R.; et al.

    2007-01-01

    Trichomonas vaginalis is a parasitic protozoan purine auxotroph possessing a unique purine salvage pathway consisting of a bacterial type purine nucleoside phosphorylase (PNP) and a purine nucleoside kinase. Thus, T. vaginalis PNP (TvPNP) functions in the reverse direction relative to the PNPs in other organisms. Immucillin-A (ImmA) and DADMe-Immucillin-A (DADMe-ImmA) are transition stte mimics of adenosine with geometric and electrostatic features that resemble early and late transition states of adenosine at the transition state stabilized by TvPNP. ImmA demonstrates slow-onset tight-binding inhibition with TvPNP, to give an equilibrium dissociation constant of 87 pM, an inhibitor release half-time of 17.2 min, and a K{sub m}/K{sub d} ratio of 70,100. DADMe-ImmA resembles a late ribooxacarbenium ion transition state for TvPNP to give a dissociation constant of 30 pM, an inhibitor release half-time of 64 min, and a K{sub m}/K{sub d} ratio of 203,300. The tight binding of DADMe-ImmA supports a late S{sub N}1 transition state. Despite their tight binding to TvPNP, ImmA and DADMe-ImmA are weak inhibitors of human and P. falciparum PNPs. The crystal structures of the TvPNP-ImmA{center_dot}PO{sub 4} and TvPNP{center_dot}DADMe-ImmA{center_dot}PO{sub 4} ternary complexes differ from previous structures with substrate anologues. The tight binding with DADMe-ImmA is in part due to a 2.7 {angstrom} ionic interaction between a PO{sub 4} oxygen and the N1 cation of the hydroxypyrrolidine and is weaker in the TvPNP{center_dot}ImmA{center_dot}PO{sub 4} structure at 3.5 {angstrom}. However, the TvPNP{center_dot}ImmA{center_dot}PO{sub 4} structure includes hydrogen bonds between the 2'-hydroxyl and the protein that are not present in TvPNP{center_dot}DADMe-ImmA{center_dot}PO{sub 4}. These structures explain why DADMe-ImmA binds tighter than ImmA. Immucillin-H is a 12 nM inhibitor of TvPNP but a 56 pM inhibitor of human PNP. And this difference is explained by isotope

  6. Probing the transition state region in catalytic CO oxidation on Ru

    Energy Technology Data Exchange (ETDEWEB)

    Ostrom, H. [Stockholm Univ. (Sweden); Oberg, H. [Stockholm Univ. (Sweden); Xin, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); LaRue, J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Beye, M. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Dell' Angela, M. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Gladh, J. [Stockholm Univ. (Sweden); Ng, M. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Sellberg, J. A. [Stockholm Univ. (Sweden); SLAC National Accelerator Lab., Menlo Park, CA (United States); Kaya, S. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Mercurio, G. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Nordlund, D. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Hantschmann, M. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Hieke, F. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); Kuhn, D. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Schlotter, W. F. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Dakovski, G. L. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Turner, J. J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Minitti, M. P. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Mitra, A. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Moeller, S. P. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Fohlisch, A. [Helmholtz Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); Wolf, M. [Fritz-Haber Institute of the Max-Planck-Society, Berlin (Germany); Wurth, W. [Univ. of Hamburg and Center for Free Electron Laser Science, Hamburg (Germany); DESY Photon Science, Hamburg (Germany); Persson, M. [The Univ. of Liverpool, Liverpool (United Kingdom); Norskov, J. K. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States); Abild-Pedersen, F. [Stanford Univ., Stanford, CA (United States); Ogasawara, H. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Pettersson, L. G. M. [Stockholm Univ. (Sweden); Nilsson, A. [Stockholm Univ. (Sweden); SLAC National Accelerator Lab., Menlo Park, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-02-12

    Femtosecond x-ray laser pulses are used to probe the CO oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and O on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the O K-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC–O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model.

  7. 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.

  8. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment

    Science.gov (United States)

    Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J. A.; Setser, Donald W.; Hase, William L.

    2017-10-01

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN⋯HF post-reaction potential energy well of ˜10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH3CN → HF + CH2CN

  9. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

    Science.gov (United States)

    Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J A; Setser, Donald W; Hase, William L

    2017-10-14

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3 CN → HF + CH 2 CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH 2 CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2 CN and then trapping in the CH 2 CN⋯HF post-reaction potential energy well of ∼10 kcal/mol with respect to the HF + CH 2 CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2 CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH 2 CN rotation, and CH 2 CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3 CN

  10. Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

    Directory of Open Access Journals (Sweden)

    Zhengde Tan

    2013-01-01

    Full Text Available In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA and support vector machine (SVM techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C¹H3 - C²HR³• or •C¹H2 - C²H2R³ (formed from vinyl monomers C¹H²=C²HR³ + H•, using density functional theory (DFT, at the UB3LYP level of theory with 6-31G(d basis set. The optimum support vector regression (SVR model of the reactivity parameter u based on Gaussian radial basis function (RBF kernel (C = 10, ε = 10- 5 and γ = 1.0 produced root-mean-square (rms errors for the training, validation and prediction sets being 0.220, 0.326 and 0.345, respectively. The optimal SVR model for v with the RBF kernel (C = 20, ε = 10- 4 and γ = 1.2 produced rms errors for the training set of 0.123, the validation set of 0.206 and the prediction set of 0.238. The feasibility of applying the transition state quantum chemical descriptors to develop SVM models for reactivity parameters u and v in the U-V scheme has been demonstrated.

  11. Fast conjugate phase image reconstruction based on a Chebyshev approximation to correct for B0 field inhomogeneity and concomitant gradients.

    Science.gov (United States)

    Chen, Weitian; Sica, Christopher T; Meyer, Craig H

    2008-11-01

    Off-resonance effects can cause image blurring in spiral scanning and various forms of image degradation in other MRI methods. Off-resonance effects can be caused by both B0 inhomogeneity and concomitant gradient fields. Previously developed off-resonance correction methods focus on the correction of a single source of off-resonance. This work introduces a computationally efficient method of correcting for B0 inhomogeneity and concomitant gradients simultaneously. The method is a fast alternative to conjugate phase reconstruction, with the off-resonance phase term approximated by Chebyshev polynomials. The proposed algorithm is well suited for semiautomatic off-resonance correction, which works well even with an inaccurate or low-resolution field map. The proposed algorithm is demonstrated using phantom and in vivo data sets acquired by spiral scanning. Semiautomatic off-resonance correction alone is shown to provide a moderate amount of correction for concomitant gradient field effects, in addition to B0 imhomogeneity effects. However, better correction is provided by the proposed combined method. The best results were produced using the semiautomatic version of the proposed combined method.

  12. Generalized transition state theory. Quantum effects for collinear reactions of hydrogen molecules and isotopically substituted hydrogen molecules

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.

    1979-01-01

    Canonical variational transition state theory, microcanonical variational transition state theory, and Miller's unified statistical theory were used in an attempt to correct two major deficiencies of the conventional transition state theory. These are: (1) the necessity of extra assumptions to include quantum mechanical tunneling effects and (2) the fundamental assumption that trajectories crossing a dividing surface in phase space proceed directly to products. The accuracy of these approximate methods were tested by performing calculations for several collinear reactions of hydrogen, deuterium, chlorine, or iodine, with five isotopes of hydrogen molecules and comparison of these results with those from accurate quantitative calculations of the reaction probabilities as functions of energy and of the thermal rate constants as functions of temperature. 49 references, 28 figures, 17 tables

  13. Post-transition state dynamics and product energy partitioning following thermal excitation of the F∙∙∙HCH2 CN transition state: Disagreement with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Pratihar, Subha [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ma, Xinyou [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Xie, Jing [Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA; Scott, Rebecca [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Gao, Eric [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; Ruscic, Branko [Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, Illinois 60439, USA and Computation Institute, University of Chicago, Chicago, Illinois 60637, USA; Aquino, Adelia J. A. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA; School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China; Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Setser, Donald W. [Institute for Soil Research University of Natural Resources and Life Sciences Vienna, Peter-Jordan-Strasse 82, A-1190 Vienna, Austria; Hase, William L. [Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA

    2017-10-14

    Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. In accord with experiment and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F-HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST for the simulation. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN-HF post-reaction potential energy well of ~10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed, with the majority involving direct dissociation and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. From the simulations and with an anharmonic zero-point energy constraint, the percentage partitioning of the product energy to relative translation, HF rotation, HF vibration, CH2CN rotation and CH2CN vibration is 5, 11, 60, 7, and 16%, respectively. In contrast the experimental energy partitioning percentages to HF rotation and vibration are 6 and 41%. Comparisons are made between the current simulation and those for other F + H

  14. Can quantum transition state theory be defined as an exact t = 0+ limit?

    Science.gov (United States)

    Jang, Seogjoo; Voth, Gregory A.

    2016-02-01

    The definition of the classical transition state theory (TST) as a t → 0+ limit of the flux-side time correlation function relies on the assumption that simultaneous measurement of population and flux is a well defined physical process. However, the noncommutativity of the two measurements in quantum mechanics makes the extension of such a concept to the quantum regime impossible. For this reason, quantum TST (QTST) has been generally accepted as any kind of quantum rate theory reproducing the TST in the classical limit, and there has been a broad consensus that no unique QTST retaining all the properties of TST can be defined. Contrary to this widely held view, Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)] recently suggested that a true QTST can be defined as the exact t → 0+ limit of a certain kind of quantum flux-side time correlation function and that it is equivalent to the ring polymer molecular dynamics (RPMD) TST. This work seeks to question and clarify certain assumptions underlying these suggestions and their implications. First, the time correlation function used by HA as a starting expression is not related to the kinetic rate constant by virtue of linear response theory, which is the first important step in relating a t = 0+ limit to a physically measurable rate. Second, a theoretical analysis calls into question a key step in HA's proof which appears not to rely on an exact quantum mechanical identity. The correction of this makes the true t = 0+ limit of HA's QTST different from the RPMD-TST rate expression, but rather equal to the well-known path integral quantum transition state theory rate expression for the case of centroid dividing surface. An alternative quantum rate expression is then formulated starting from the linear response theory and by applying a recently developed formalism of real time dynamics of imaginary time path integrals [S. Jang, A. V. Sinitskiy, and G. A. Voth, J. Chem. Phys. 140, 154103 (2014)]. It is shown

  15. Part two: Error propagation

    International Nuclear Information System (INIS)

    Picard, R.R.

    1989-01-01

    Topics covered in this chapter include a discussion of exact results as related to nuclear materials management and accounting in nuclear facilities; propagation of error for a single measured value; propagation of error for several measured values; error propagation for materials balances; and an application of error propagation to an example of uranium hexafluoride conversion process

  16. A harmonic transition state theory model for defect initiation in crystals

    International Nuclear Information System (INIS)

    Delph, T J; Cao, P; Park, H S; Zimmerman, J A

    2013-01-01

    We outline here a model for the initiation of defects in crystals based upon harmonic transition state theory (hTST). This model combines a previously developed model for zero-temperature defect initiation with a multi-dimensional hTST model that is capable of accurately predicting the effects of temperature and loading rate upon defect initiation. The model has several features that set it apart from previous efforts along these lines, most notably a straightforward method of determining the energy barrier between adjacent equilibrium states that does not depend upon a priori information concerning the nature of the defect. We apply the model to two examples, triaxial stretching of a perfect fcc crystal and nanoindentation of a gold substrate. Very good agreement is found between the predictions of the model and independent molecular dynamics (MD) simulations. Among other things, the model predicts a strong dependence of the defect initiation behavior upon the loading parameter. A very attractive feature of this model is that it is valid for arbitrarily slow loading rates, in particular loading rates achievable in the laboratory, and suffers from none of the limitations in this regard inherent in MD simulations. (paper)

  17. Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension

    Energy Technology Data Exchange (ETDEWEB)

    Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

    2016-06-28

    Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

  18. Ensemble of Transition State Structures for the Cis-Trans Isomerization of N-Methylacetamide

    Energy Technology Data Exchange (ETDEWEB)

    Mantz, Yves A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Branduardi, Davide [Italian Inst. of Technology, Genoa (Italy); Bussi, Giovanni [Univ. of Modena and Reggio Emilia and INFM-CNR (Italy); Parrinello, Michele [ETH Zurich, Lugano (Switzerland). Dept. of Chemistry and Applied Biosciences

    2009-09-17

    The cis-trans isomerization of N-methylacetamide (NMA), a model peptidic fragment, is studied theoretically in vacuo and in explicit water solvent at 300 K using the metadynamics technique. The computed cis-trans free energy difference is very similar for NMA(g) and NMA(aq), in agreement with experimental measurements of population ratios and theoretical studies at 0 K. By exploiting the flexibility in the definition of a pair of recently introduced collective variables (Branduardi, D.; Gervasio, F. L.; Parrinello, M. J. Chem. Phys. 2007, 126, 054103), an ensemble of transition state structures is generated at finite temperature for both NMA(g) and NMA(aq), as verified by computing committor distribution functions. Ensemble members of NMA(g) are shown to have correlated values of the backbone dihedral angle and a second dihedral angle involving the amide hydrogen atom. The dynamical character of these structures is preserved in the presence of solvent, whose influence on the committor functions can be modeled using effective friction/noise terms.

  19. Transition-state characterization: a new approach combining inhibitor analogues and variation in enzyme structure.

    Science.gov (United States)

    Phillips, M A; Kaplan, A P; Rutter, W J; Bartlett, P A

    1992-02-04

    A new strategy of potentially broad application for probing transition-state (TS) analogy in enzymatic systems is described in this paper. The degree to which a series of phosphonate inhibitors act as TS analogues of rat carboxypeptidase A1 has been determined for the wild-type enzyme, for the R127K, R127M, and R127A mutants, and for the R127A mutant in the presence of 0.5 M guanidine hydrochloride. The impact that the mutations have on the inverse second-order rate constants (Km/kcat) for substrate hydrolysis is mirrored by the effect on the inhibition constants (Ki) for the corresponding phosphonate inhibitors. These results demonstrate that the phosphonate moiety mimics some of the electronic as well as the geometric characteristics of the TS. A similar but distinctly separate correlation is observed for tripeptide analogues in comparison to analogues of the dipeptide Cbz-Gly-Phe, reflecting an anomalous mode of binding for the latter system. The selective rate increases and corresponding enhancement in inhibitor binding observed on addition of 0.5 M guanidine hydrochloride to the R127A mutant indicate that the exogenous cation can assume the role played by Arg-127 in stabilizing the TS and in providing substrate selectivity at the P2 position.

  20. Characterisation of transition state structures for protein folding using 'high', 'medium' and 'low' {Phi}-values.

    Science.gov (United States)

    Geierhaas, Christian D; Salvatella, Xavier; Clarke, Jane; Vendruscolo, Michele

    2008-03-01

    It has been suggested that Phi-values, which allow structural information about transition states (TSs) for protein folding to be obtained, are most reliably interpreted when divided into three classes (high, medium and low). High Phi-values indicate almost completely folded regions in the TS, intermediate Phi-values regions with a detectable amount of structure and low Phi-values indicate mostly unstructured regions. To explore the extent to which this classification can be used to characterise in detail the structure of TSs for protein folding, we used Phi-values divided into these classes as restraints in molecular dynamics simulations. This type of procedure is related to that used in NMR spectroscopy to define the structure of native proteins from the measurement of inter-proton distances derived from nuclear Overhauser effects. We illustrate this approach by determining the TS ensembles of five proteins and by showing that the results are similar to those obtained by using as restraints the actual numerical Phi-values measured experimentally. Our results indicate that the simultaneous consideration of a set of low-resolution Phi-values can provide sufficient information for characterising the architecture of a TS for folding of a protein.

  1. Role of Chemical Reactivity and Transition State Modeling for Virtual Screening.

    Science.gov (United States)

    Karthikeyan, Muthukumarasamy; Vyas, Renu; Tambe, Sanjeev S; Radhamohan, Deepthi; Kulkarni, Bhaskar D

    2015-01-01

    Every drug discovery research program involves synthesis of a novel and potential drug molecule utilizing atom efficient, economical and environment friendly synthetic strategies. The current work focuses on the role of the reactivity based fingerprints of compounds as filters for virtual screening using a tool ChemScore. A reactant-like (RLS) and a product- like (PLS) score can be predicted for a given compound using the binary fingerprints derived from the numerous known organic reactions which capture the molecule-molecule interactions in the form of addition, substitution, rearrangement, elimination and isomerization reactions. The reaction fingerprints were applied to large databases in biology and chemistry, namely ChEMBL, KEGG, HMDB, DSSTox, and the Drug Bank database. A large network of 1113 synthetic reactions was constructed to visualize and ascertain the reactant product mappings in the chemical reaction space. The cumulative reaction fingerprints were computed for 4000 molecules belonging to 29 therapeutic classes of compounds, and these were found capable of discriminating between the cognition disorder related and anti-allergy compounds with reasonable accuracy of 75% and AUC 0.8. In this study, the transition state based fingerprints were also developed and used effectively for virtual screening in drug related databases. The methodology presented here provides an efficient handle for the rapid scoring of molecular libraries for virtual screening.

  2. An automated method to find transition states using chemical dynamics simulations.

    Science.gov (United States)

    Martínez-Núñez, Emilio

    2015-02-05

    A procedure to automatically find the transition states (TSs) of a molecular system (MS) is proposed. It has two components: high-energy chemical dynamics simulations (CDS), and an algorithm that analyzes the geometries along the trajectories to find reactive pathways. Two levels of electronic structure calculations are involved: a low level (LL) is used to integrate the trajectories and also to optimize the TSs, and a higher level (HL) is used to reoptimize the structures. The method has been tested in three MSs: formaldehyde, formic acid (FA), and vinyl cyanide (VC), using MOPAC2012 and Gaussian09 to run the LL and HL calculations, respectively. Both the efficacy and efficiency of the method are very good, with around 15 TS structures optimized every 10 trajectories, which gives a total of 7, 12, and 83 TSs for formaldehyde, FA, and VC, respectively. The use of CDS makes it a powerful tool to unveil possible nonstatistical behavior of the system under study. © 2014 Wiley Periodicals, Inc.

  3. Computational study of substrate isotope effect probes of transition state structure for acetylcholinesterase catalysis

    International Nuclear Information System (INIS)

    Sikorski, R.S.; Malany, S.; Seravalli, J.; Quinn, D.M.

    2002-01-01

    Secondary isotope effects for carbonyl addition reactions of methyl thioacetate, acetone and acetaldehyde have been calculated by ab initio quantum mechanical methods in an effect to interpret measured β-deuterium isotope effects on acetylcholinesterase-catalysed hydrolysis of acetylthiocholine. The calculated β-deuterium isotope effect for equilibrium addition of methanol to methyl thioacetate is D3 K eq = 0.965, and the corresponding effect for addition of methoxide ion to methyl thioacetate wherein three waters are hydrogen bonded to the carbonyl oxyanion is D3 K eq = 1.086. Neither of these calculated isotope effects is an inverse as the experimental β-deuterium isotope effect for acetylcholinesterase-catalysed hydrolysis of acetylthiocholine, D3 K eq = 0.90±0.03. Structural comparisons show that the water-solvated methoxide adduct of methyl thioacetate is more expanded than is the natural methanol addition adduct, and suggest that the degree of which the isotope effect is inverse (i.e. less than) is inversely correlated to the degree of expansion of the adduct. A similar correlation of α-deuterium and β-deuterium secondary isotope effects with the degree of expansion of the adducts is found for equilibrium additions of methanol and methoxide ion to acetylaldehyde. These computational results suggest that the markedly inverse β-deuterium isotope effect for the acetylcholinesterase reaction arises from enzymatic compression of the transition state. (author)

  4. Molecular dynamics simulation of bovine pancreatic ribonuclease A-CpA and transition state-like complexes.

    Science.gov (United States)

    Formoso, Elena; Matxain, Jon M; Lopez, Xabier; York, Darrin M

    2010-06-03

    The mechanisms of enzymes are intimately connected with their overall structure and dynamics in solution. Experimentally, it is considerably challenging to provide detailed atomic level information about the conformational events that occur at different stages along the chemical reaction path. Here, theoretical tools may offer new potential insights that complement those obtained from experiments that may not yield an unambiguous mechanistic interpretation. In this study, we apply molecular dynamics simulations of bovine pancreatic ribonuclease A, an archetype ribonuclease, to study the conformational dynamics, structural relaxation, and differential solvation that occur at discrete stages of the transesterification and cleavage reaction. Simulations were performed with explicit solvation with rigorous electrostatics and utilize recently developed molecular mechanical force field parameters for transphosphorylation and hydrolysis transition state analogues. Herein, we present results for the enzyme complexed with the dinucleotide substrate cytidilyl-3',5'-adenosine (CpA) in the reactant, and transphosphorylation and hydrolysis transition states. A detailed analysis of active site structures and hydrogen-bond patterns is presented and compared. The integrity of the overall backbone structure is preserved in the simulations and supports a mechanism whereby His12 stabilizes accumulating negative charge at the transition states through hydrogen-bond donation to the nonbridge oxygens. Lys41 is shown to be highly versatile along the reaction coordinate and can aid in the stabilization of the dianionic transition state, while being poised to act as a general acid catalyst in the hydrolysis step.

  5. Different secondary structure elements as scaffolds for protein folding transition states of two homologous four-helix bundles.

    Science.gov (United States)

    Teilum, Kaare; Thormann, Thorsten; Caterer, Nigel R; Poulsen, Heidi I; Jensen, Peter H; Knudsen, Jens; Kragelund, Birthe B; Poulsen, Flemming M

    2005-04-01

    Comparison of the folding processes for homologue proteins can provide valuable information about details in the interactions leading to the formation of the folding transition state. Here the folding kinetics of 18 variants of yACBP and 3 variants of bACBP have been studied by Phi-value analysis. In combination with Phi-values from previous work, detailed insight into the transition states for folding of both yACBP and bACBP has been obtained. Of the 16 sequence positions that have been studied in both yACBP and bACBP, 5 (V12, I/L27, Y73, V77, and L80) have high Phi-values and appear to be important for the transition state formation in both homologues. Y31, A34, and A69 have high Phi-values only in yACBP, while F5, A9, and I74 have high Phi-values only in bACBP. Thus, additional interactions between helices A2 and A4 appear to be important for the transition state of yACBP, whereas additional interactions between helices A1 and A4 appear to be important for the transition state of bACBP. To examine whether these differences could be assigned to different packing of the residues in the native state, a solution structure of yACBP was determined by NMR. Small changes in the packing of the hydrophobic side-chains, which strengthen the interactions between helices A2 and A4, are observed in yACBP relative to bACBP. It is suggested that different structure elements serve as scaffolds for the folding of the 2 ACBP homologues. (c) 2005 Wiley-Liss, Inc.

  6. A numerical investigation of the boundary layer flow of an Eyring-Powell fluid over a stretching sheet via rational Chebyshev functions

    Science.gov (United States)

    Parand, Kourosh; Mahdi Moayeri, Mohammad; Latifi, Sobhan; Delkhosh, Mehdi

    2017-07-01

    In this paper, a spectral method based on the four kinds of rational Chebyshev functions is proposed to approximate the solution of the boundary layer flow of an Eyring-Powell fluid over a stretching sheet. First, by using the quasilinearization method (QLM), the model which is a nonlinear ordinary differential equation is converted to a sequence of linear ordinary differential equations (ODEs). By applying the proposed method on the ODEs in each iteration, the equations are converted to a system of linear algebraic equations. The results indicate the high accuracy and convergence of our method. Moreover, the effects of the Eyring-Powell fluid material parameters are discussed.

  7. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

    Science.gov (United States)

    Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

    1998-01-01

    We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

  8. A linear stability analysis of thermal convection in spherical shells with variable radial gravity based on the Tau-Chebyshev method

    International Nuclear Information System (INIS)

    Avila, Ruben; Cabello-González, Ares; Ramos, Eduardo

    2013-01-01

    Highlights: • The Tau-Chebyshev method solves the linear fluid flow equations in spherical shells. • The fluid motion is driven by a central force proportional to the radial position. • The full Navier–Stokes equations are solved by the spectral element method. • The linear results are verified with the solution of the Navier–Stokes equations. • The solution of the linear problems is used to initiate non-linear calculations. -- Abstract: The onset of thermal convection in a non-rotating spherical shell is investigated using linear theory. The Tau-Chebyshev spectral method is used to integrate the linearized equations. We investigate the onset of thermal convection by considering two cases of the radial gravitational field (i) a local acceleration, acting radially inward, that is proportional to the distance from the center r, and (ii) a radial gravitational central force that is proportional to r −n . The former case has been widely analyzed in the literature, because it constitutes a simplified model that is usually used, in astrophysics and geophysics, and is studied here to validate the numerical method. The latter case was analyzed since the case n = 5 has been experimentally realized (by means of the dielectrophoretic effect) under microgravity condition, in the experimental container called GeoFlow, inside the International Space Station. Our study is aimed to clarify the role of (i) a radially inward central force (either proportional to r or to r −n ), (ii) a base conductive temperature distribution provided by either a uniform heat source or an imposed temperature difference between outer and inner spheres, and (iii) the aspect ratio η (ratio of the radii of the inner and outer spheres), on the critical Rayleigh number. In all cases the surface of the spheres has been assumed to be rigid. The results obtained with the linear theory based on the Tau-Chebyshev spectral method are compared with those of the integration of the full non

  9. Contribution of cutinase serine 42 side chain to the stabilization of the oxyanion transition state.

    Science.gov (United States)

    Nicolas, A; Egmond, M; Verrips, C T; de Vlieg, J; Longhi, S; Cambillau, C; Martinez, C

    1996-01-16

    Cutinase from the fungus Fusarium solani pisi is a lipolytic enzyme able to hydrolyze both aggregated and soluble substrates. It therefore provides a powerful tool for probing the mechanisms underlying lipid hydrolysis. Lipolytic enzymes have a catalytic machinery similar to those present in serine proteinases. It is characterized by the triad Ser, His, and Asp (Glu) residues, by an oxyanion binding site that stabilizes the transition state via hydrogen bonds with two main chain amide groups, and possibly by other determinants. It has been suggested on the basis of a covalently bond inhibitor that the cutinase oxyanion hole may consist not only of two main chain amide groups but also of the Ser42 O gamma side chain. Among the esterases and the serine and the cysteine proteases, only Streptomyces scabies esterase, subtilisin, and papain, respectively, have a side chain residue which is involved in the oxyanion hole formation. The position of the cutinase Ser42 side chain is structurally conserved in Rhizomucor miehei lipase with Ser82 O gamma, in Rhizopus delemar lipase with Thr83 O gamma 1, and in Candida antartica B lipase with Thr40 O gamma 1. To evaluate the increase in the tetrahedral intermediate stability provided by Ser42 O gamma, we mutated Ser42 into Ala. Furthermore, since the proper orientation of Ser42 O gamma is directed by Asn84, we mutated Asn84 into Ala, Leu, Asp, and Trp, respectively, to investigate the contribution of this indirect interaction to the stabilization of the oxyanion hole. The S42A mutation resulted in a drastic decrease in the activity (450-fold) without significantly perturbing the three-dimensional structure. The N84A and N84L mutations had milder kinetic effects and did not disrupt the structure of the active site, whereas the N84W and N84D mutations abolished the enzymatic activity due to drastic steric and electrostatic effects, respectively.

  10. Classical generalized transition-state theory. Application to a collinear reaction with two saddle points

    International Nuclear Information System (INIS)

    Garrett, B.C.; Truhlar, D.G.; Grev, R.S.

    1981-01-01

    Accurate classical dynamical fixed-energy reaction probabilities and fixed-temperature rate constants are calculated for the collinear reaction H + FH on a low-barrier model potential energy surface. The calculations cover energies from 0.1 to 100 kcal/mol above threshold and temperatures of 100 to 10,000 K. The accurate results are used to test five approximate theories: conventional transition-state theory (TST), canonical variational theory (CVT), improved canonical variational theory (ICVT), microcanonical variational theory (μVT), and the unified statistical model (US). The first four of these theories involve a single dividing surface in phase space, and the US theory involves three dividing surfaces. The tests are particularly interesting because the potential energy surface has two identical saddle points. At temperatures from 100 to 2000 K, the μVt is the most accurate theory, with errors in the range 11 to 14%; for temperatures from 2000 to 10,000 K, the US theory is the most successful, with errors in the range 3 to 14%. Over the whole range, a factor of 100 in temperature, both theories have errors of 35% or less. Even TST has errors of 47% or less over the whole factor-of-100 temperature range. Although the US model should become exact at threshold for this system, it already underestimates the reaction probability by a factor of 0.64 at 0.1 kcal/mol above threshold. TST and μVT agree with each other within 12% up to an energy 13 kcal/mol above the saddle point energy. 3 figures, 2 tables

  11. Structured pathway across the transition state for peptide folding revealed by molecular dynamics simulations.

    Directory of Open Access Journals (Sweden)

    Lipi Thukral

    2011-09-01

    Full Text Available Small globular proteins and peptides commonly exhibit two-state folding kinetics in which the rate limiting step of folding is the surmounting of a single free energy barrier at the transition state (TS separating the folded and the unfolded states. An intriguing question is whether the polypeptide chain reaches, and leaves, the TS by completely random fluctuations, or whether there is a directed, stepwise process. Here, the folding TS of a 15-residue β-hairpin peptide, Peptide 1, is characterized using independent 2.5 μs-long unbiased atomistic molecular dynamics (MD simulations (a total of 15 μs. The trajectories were started from fully unfolded structures. Multiple (spontaneous folding events to the NMR-derived conformation are observed, allowing both structural and dynamical characterization of the folding TS. A common loop-like topology is observed in all the TS structures with native end-to-end and turn contacts, while the central segments of the strands are not in contact. Non-native sidechain contacts are present in the TS between the only tryptophan (W11 and the turn region (P7-G9. Prior to the TS the turn is found to be already locked by the W11 sidechain, while the ends are apart. Once the ends have also come into contact, the TS is reached. Finally, along the reactive folding paths the cooperative loss of the W11 non-native contacts and the formation of the central inter-strand native contacts lead to the peptide rapidly proceeding from the TS to the native state. The present results indicate a directed stepwise process to folding the peptide.

  12. High Pressure ZZ-Exchange NMR Reveals Key Features of Protein Folding Transition States.

    Science.gov (United States)

    Zhang, Yi; Kitazawa, Soichiro; Peran, Ivan; Stenzoski, Natalie; McCallum, Scott A; Raleigh, Daniel P; Royer, Catherine A

    2016-11-23

    Understanding protein folding mechanisms and their sequence dependence requires the determination of residue-specific apparent kinetic rate constants for the folding and unfolding reactions. Conventional two-dimensional NMR, such as HSQC experiments, can provide residue-specific information for proteins. However, folding is generally too fast for such experiments. ZZ-exchange NMR spectroscopy allows determination of folding and unfolding rates on much faster time scales, yet even this regime is not fast enough for many protein folding reactions. The application of high hydrostatic pressure slows folding by orders of magnitude due to positive activation volumes for the folding reaction. We combined high pressure perturbation with ZZ-exchange spectroscopy on two autonomously folding protein domains derived from the ribosomal protein, L9. We obtained residue-specific apparent rates at 2500 bar for the N-terminal domain of L9 (NTL9), and rates at atmospheric pressure for a mutant of the C-terminal domain (CTL9) from pressure dependent ZZ-exchange measurements. Our results revealed that NTL9 folding is almost perfectly two-state, while small deviations from two-state behavior were observed for CTL9. Both domains exhibited large positive activation volumes for folding. The volumetric properties of these domains reveal that their transition states contain most of the internal solvent excluded voids that are found in the hydrophobic cores of the respective native states. These results demonstrate that by coupling it with high pressure, ZZ-exchange can be extended to investigate a large number of protein conformational transitions.

  13. The Reaction Mechanism of Claisen Rearrangement Obtained by Transition State Spectroscopy and Single Direct-Dynamics Trajectory

    Directory of Open Access Journals (Sweden)

    Takayoshi Kobayashi

    2013-02-01

    Full Text Available Chemical bond breaking and formation during chemical reactions can be observed using “transition state spectroscopy”. Comparing the measurement result of the transition state spectroscopy with the simulation result of single direct-dynamics trajectory, we have elucidated the reaction dynamics of Claisen rearrangement of allyl vinyl ether. Observed the reaction of the neat sample liquid, we have estimated the time constants of transformation from straight-chain structure to aromatic-like six-membered ring structure forming the C1-C6 bond. The result clarifies that the reaction proceeds via three steps taking longer time than expected from the gas phase calculation. This finding provides new hypothesis and discussions, helping the development of the field of reaction mechanism analysis.

  14. Hydrogen-bonded intermediates and transition states during spontaneous and acid-catalyzed hydrolysis of the carcinogen (+)-anti-BPDE.

    Science.gov (United States)

    Palenik, Mark C; Rodriguez, Jorge H

    2014-07-07

    Understanding mechanisms of (+)-anti-BPDE detoxification is crucial for combating its mutagenic and potent carcinogenic action. However, energetic-structural correlations of reaction intermediates and transition states during detoxification via hydrolysis are poorly understood. To gain mechanistic insight we have computationally characterized intermediate and transition species associated with spontaneous and general-acid catalyzed hydrolysis of (+)-anti-BPDE. We studied the role of cacodylic acid as a proton donor in the rate limiting step. The computed activation energy (ΔG‡) is in agreement with the experimental value for hydrolysis in a sodium cacodylate buffer. Both types of, spontaneous and acid catalyzed, BPDE hydrolysis can proceed through low-entropy hydrogen bonded intermediates prior to formation of transition states whose energies determine reaction activation barriers and rates.

  15. Origin of the Hawaiian rainforest and its transition states in long-term primary succession

    Science.gov (United States)

    Mueller-Dombois, D.; Boehmer, H. J.

    2013-07-01

    This paper addresses the question of transition states in the Hawaiian rainforest ecosystem with emphasis on their initial developments. Born among volcanoes in the north central Pacific about 4 million years ago, the Hawaiian rainforest became assembled from spores of algae, fungi, lichens, bryophytes, ferns and from seeds of about 275 flowering plants that over the millennia evolved into ca. 1000 endemic species. Outstanding among the forest builders were the tree ferns (Cibotium spp.) and the 'ōhi'a lehua trees (Metrosideros spp.), which still dominate the Hawaiian rainforest ecosystem today. The structure of this forest is simple. The canopy in closed mature rainforests is dominated by cohorts of Metrosideros polymorpha and the undergrowth by tree fern species of Cibotium. When a new lava flow cuts through this forest, kipuka are formed, i.e., islands of remnant vegetation. On the new volcanic substrate, the assemblage of plant life forms is similar to the assemblage during the evolution of this system. In open juvenile forests, a mat-forming fern, the uluhe fern (Dicranopteris linearis), becomes established. It inhibits further regeneration of the dominant 'ōhi'a tree, thereby reinforcing the cohort structure of the canopy guild. In the later part of its life cycle, the canopy guild breaks down often in synchrony. The trigger is hypothesized to be a climatic perturbation. After the disturbance, the forest becomes reestablished in about 30-40 yr. As the volcanic surfaces age, they go from a mesotrophic to a eutrophic phase, reaching a biophilic nutrient climax by about 1-25 K yr. Thereafter, a regressive oligotrophic phase follows; the soils become exhausted of nutrients. The shield volcanoes break down. Marginally, forest habitats change into bogs and stream ecosystems. The broader 'ōhi'a rainforest redeveloping in the more dissected landscapes of the older islands loses stature, often forming large gaps that are invaded by the aluminum tolerant uluhe fern

  16. Wigner's dynamical transition state theory in phase space: classical and quantum

    International Nuclear Information System (INIS)

    Waalkens, Holger; Schubert, Roman; Wiggins, Stephen

    2008-01-01

    We develop Wigner's approach to a dynamical transition state theory in phase space in both the classical and quantum mechanical settings. The key to our development is the construction of a normal form for describing the dynamics in the neighbourhood of a specific type of saddle point that governs the evolution from reactants to products in high dimensional systems. In the classical case this is the standard Poincaré–Birkhoff normal form. In the quantum case we develop a normal form based on the Weyl calculus and an explicit algorithm for computing this quantum normal form. The classical normal form allows us to discover and compute the phase space structures that govern classical reaction dynamics. From this knowledge we are able to provide a direct construction of an energy dependent dividing surface in phase space having the properties that trajectories do not locally 're-cross' the surface and the directional flux across the surface is minimal. Using this, we are able to give a formula for the directional flux through the dividing surface that goes beyond the harmonic approximation. We relate this construction to the flux–flux autocorrelation function which is a standard ingredient in the expression for the reaction rate in the chemistry community. We also give a classical mechanical interpretation of the activated complex as a normally hyperbolic invariant manifold (NHIM), and further describe the structure of the NHIM. The quantum normal form provides us with an efficient algorithm to compute quantum reaction rates and we relate this algorithm to the quantum version of the flux–flux autocorrelation function formalism. The significance of the classical phase space structures for the quantum mechanics of reactions is elucidated by studying the phase space distribution of scattering states. The quantum normal form also provides an efficient way of computing Gamov–Siegert resonances. We relate these resonances to the lifetimes of the quantum activated

  17. Origin of the Hawaiian rainforest and its transition states in long-term primary succession

    Directory of Open Access Journals (Sweden)

    D. Mueller-Dombois

    2013-07-01

    Full Text Available This paper addresses the question of transition states in the Hawaiian rainforest ecosystem with emphasis on their initial developments. Born among volcanoes in the north central Pacific about 4 million years ago, the Hawaiian rainforest became assembled from spores of algae, fungi, lichens, bryophytes, ferns and from seeds of about 275 flowering plants that over the millennia evolved into ca. 1000 endemic species. Outstanding among the forest builders were the tree ferns (Cibotium spp. and the 'ōhi'a lehua trees (Metrosideros spp., which still dominate the Hawaiian rainforest ecosystem today. The structure of this forest is simple. The canopy in closed mature rainforests is dominated by cohorts of Metrosideros polymorpha and the undergrowth by tree fern species of Cibotium. When a new lava flow cuts through this forest, kipuka are formed, i.e., islands of remnant vegetation. On the new volcanic substrate, the assemblage of plant life forms is similar to the assemblage during the evolution of this system. In open juvenile forests, a mat-forming fern, the uluhe fern (Dicranopteris linearis, becomes established. It inhibits further regeneration of the dominant 'ōhi'a tree, thereby reinforcing the cohort structure of the canopy guild. In the later part of its life cycle, the canopy guild breaks down often in synchrony. The trigger is hypothesized to be a climatic perturbation. After the disturbance, the forest becomes reestablished in about 30–40 yr. As the volcanic surfaces age, they go from a mesotrophic to a eutrophic phase, reaching a biophilic nutrient climax by about 1–25 K yr. Thereafter, a regressive oligotrophic phase follows; the soils become exhausted of nutrients. The shield volcanoes break down. Marginally, forest habitats change into bogs and stream ecosystems. The broader 'ōhi'a rainforest redeveloping in the more dissected landscapes of the older islands loses stature, often forming large gaps that are invaded by the aluminum

  18. Modeling Evolution of Hydrogen Bonding and Stabilization of Transition States in the Process of Cocaine Hydrolysis Catalyzed by Human Butyrylcholinesterase

    OpenAIRE

    Gao, Daquan; Zhan, Chang-Guo

    2006-01-01

    Molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations were performed on the prereactive enzyme-substrate complex, transition states, intermediates, and product involved in the process of human butyrylcholinesterase (BChE)-catalyzed hydrolysis of (−)-cocaine. The computational results consistently reveal a unique role of the oxyanion hole (consisting of G116, G117, and A199) in BChE-catalyzed hydrolysis of cocaine, as compared to acetylcholinester...

  19. Uncertainty propagation by using spectral methods: A practical application to a two-dimensional turbulence fluid model

    Science.gov (United States)

    Riva, Fabio; Milanese, Lucio; Ricci, Paolo

    2017-10-01

    To reduce the computational cost of the uncertainty propagation analysis, which is used to study the impact of input parameter variations on the results of a simulation, a general and simple to apply methodology based on decomposing the solution to the model equations in terms of Chebyshev polynomials is discussed. This methodology, based on the work by Scheffel [Am. J. Comput. Math. 2, 173-193 (2012)], approximates the model equation solution with a semi-analytic expression that depends explicitly on time, spatial coordinates, and input parameters. By employing a weighted residual method, a set of nonlinear algebraic equations for the coefficients appearing in the Chebyshev decomposition is then obtained. The methodology is applied to a two-dimensional Braginskii model used to simulate plasma turbulence in basic plasma physics experiments and in the scrape-off layer of tokamaks, in order to study the impact on the simulation results of the input parameter that describes the parallel losses. The uncertainty that characterizes the time-averaged density gradient lengths, time-averaged densities, and fluctuation density level are evaluated. A reasonable estimate of the uncertainty of these distributions can be obtained with a single reduced-cost simulation.

  20. A unified methodology for single- and multiobjective in-core fuel management optimisation based on augmented Chebyshev scalarisation and a harmony search algorithm

    International Nuclear Information System (INIS)

    Schlünz, E.B.; Bokov, P.M.; Prinsloo, R.H.; Vuuren, J.H. van

    2016-01-01

    Highlights: • Unified methodology for in-core fuel management optimisation (ICFMO). • Addresses single- and multiobjective constrained and unconstrained ICFMO problems. • Augmented Chebyshev scalarising objective function with additive penalty function. • Harmony search algorithm yields high-quality solution or approximate Pareto set. • Methodology provides cycle-to-cycle optimisation decision support capabilities. - Abstract: The in-core fuel management optimisation (ICFMO) problem is the problem of finding an optimal fuel reload configuration for a nuclear reactor core. ICFMO may involve the pursuit of a single or multiple objectives, while satisfying several constraints. Very little multiobjective ICFMO research involving the fundamental notion of Pareto optimality has, however, been performed. In this paper, a unified methodology is proposed for the modelling and solution of single- and multiobjective ICFMO problems, be they constrained or unconstrained. With this methodology, ICFMO problems incorporating a variety of objectives and/or constraints may be modelled and solved rapidly, thus providing a cycle-to-cycle optimisation decision support capability for nuclear reactors. An augmented Chebyshev scalarising objective function is incorporated in the methodology for modelling any number of objectives, while an additive penalty function handles potential constraints. Furthermore, an adapted harmony search algorithm is used to solve a given ICFMO problem. The algorithm is able to yield a single solution or a nondominated set of solutions as result (depending on the number of objectives in a problem). The applicability of the methodology is demonstrated by solving (approximately) a variety of ICFMO test problems for the SAFARI-1 nuclear research reactor. The results indicate that the methodology may be used as an effective decision support tool for reactor operators tasked with designing reload configurations from cycle to cycle.

  1. Modelling the gluon propagator

    Energy Technology Data Exchange (ETDEWEB)

    Leinweber, D.B.; Parrinello, C.; Skullerud, J.I.; Williams, A.G

    1999-03-01

    Scaling of the Landau gauge gluon propagator calculated at {beta} = 6.0 and at {beta} = 6.2 is demonstrated. A variety of functional forms for the gluon propagator calculated on a large (32{sup 3} x 64) lattice at {beta} = 6.0 are investigated.

  2. Sound propagation in cities

    NARCIS (Netherlands)

    Salomons, E.; Polinder, H.; Lohman, W.; Zhou, H.; Borst, H.

    2009-01-01

    A new engineering model for sound propagation in cities is presented. The model is based on numerical and experimental studies of sound propagation between street canyons. Multiple reflections in the source canyon and the receiver canyon are taken into account in an efficient way, while weak

  3. Finding possible transition states of defects in silicon-carbide and alpha-iron using the dimer method

    CERN Document Server

    Gao Fei; Weber, W J; Corrales, L R; Jonsson, H

    2003-01-01

    Energetic primary recoil atoms from ion implantation or fast neutron irradiation produce isolated point defects and clusters of both vacancies and interstitials. The migration energies and mechanisms for these defects are crucial to successful multiscale modeling of microstructural evolution during ion-implantation, thermal annealing, or under irradiation over long periods of time. The dimer method is employed to search for possible transition states of interstitials and small interstitial clusters in SiC and alpha-Fe. The method uses only the first derivatives of the potential energy to find saddle points without knowledge of the final state of the transition. In SiC, the possible migration pathway for the C interstitial is found to consist of the first neighbor jump via a Si site or second neighbor jump, but the relative probability for the second neighbor jump is very low. In alpha-Fe, the possible transition states are studied as a function of interstitial cluster size, and the lowest energy barriers corr...

  4. A reduced-amide inhibitor of Pin1 binds in a conformation resembling a twisted-amide transition state.

    Science.gov (United States)

    Xu, Guoyan G; Zhang, Yan; Mercedes-Camacho, Ana Y; Etzkorn, Felicia A

    2011-11-08

    The mechanism of the cell cycle regulatory peptidyl prolyl isomerase (PPIase), Pin1, was investigated using reduced-amide inhibitors designed to mimic the twisted-amide transition state. Inhibitors, R-pSer-Ψ[CH(2)N]-Pro-2-(indol-3-yl)ethylamine, 1 [R = fluorenylmethoxycarbonyl (Fmoc)] and 2 (R = Ac), of Pin1 were synthesized and bioassayed. Inhibitor 1 had an IC(50) value of 6.3 μM, which is 4.5-fold better for Pin1 than our comparable ground-state analogue, a cis-amide alkene isostere-containing inhibitor. The change of Fmoc to Ac in 2 improved aqueous solubility for structural determination and resulted in an IC(50) value of 12 μM. The X-ray structure of the complex of 2 bound to Pin1 was determined to 1.76 Å resolution. The structure revealed that the reduced amide adopted a conformation similar to the proposed twisted-amide transition state of Pin1, with a trans-pyrrolidine conformation of the prolyl ring. A similar conformation of substrate would be destabilized relative to the planar amide conformation. Three additional reduced amides, with Thr replacing Ser and l- or d-pipecolate (Pip) replacing Pro, were slightly weaker inhibitors of Pin1.

  5. Transition state region in the A-Band photodissociation of allyl iodide—A femtosecond extreme ultraviolet transient absorption study

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacherjee, Aditi, E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu; Attar, Andrew R., E-mail: abhattacherjee@berkeley.edu, E-mail: andrewattar@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Leone, Stephen R., E-mail: srl@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States)

    2016-03-28

    Femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy based on a high-harmonic generation source is used to study the 266 nm induced A-band photodissociation dynamics of allyl iodide (CH{sub 2} =CHCH{sub 2}I). The photolysis of the C—I bond at this wavelength produces iodine atoms both in the ground ({sup 2}P{sub 3/2}, I) and spin-orbit excited ({sup 2}P{sub 1/2}, I*) states, with the latter as the predominant channel. Using XUV absorption at the iodine N{sub 4/5} edge (45–60 eV), the experiments constitute a direct probe of not only the long-lived atomic iodine reaction products but also the fleeting transition state region of the repulsive n{sub I}σ{sup ∗}{sub C—I} excited states. Specifically, three distinct features are identified in the XUV transient absorption spectrum at 45.3 eV, 47.4 eV, and 48.4 eV (denoted transients A, B, and C, respectively), which arise from the repulsive valence-excited nσ{sup ∗} states and project onto the high-lying core-excited states of the dissociating molecule via excitation of 4d(I) core electrons. Transients A and B originate from 4d(I) → n(I) core-to-valence transitions, whereas transient C is best assigned to a 4d(I) →σ{sup ∗}(C—I) transition. The measured differential absorbance of these new features along with the I/I* branching ratios known from the literature is used to suggest a more definitive assignment, albeit provisional, of the transients to specific dissociative states within the A-band manifold. The transients are found to peak around 55 fs–65 fs and decay completely by 145 fs–185 fs, demonstrating the ability of XUV spectroscopy to map the evolution of reactants into products in real time. The similarity in the energies of transients A and B with analogous features observed in methyl iodide [Attar et al. J. Phys. Chem. Lett. 6, 5072, (2015)] together with the new observation of transient C in the present work provides a more complete picture of the valence electronic

  6. Database for propagation models

    Science.gov (United States)

    Kantak, Anil V.

    1991-07-01

    A propagation researcher or a systems engineer who intends to use the results of a propagation experiment is generally faced with various database tasks such as the selection of the computer software, the hardware, and the writing of the programs to pass the data through the models of interest. This task is repeated every time a new experiment is conducted or the same experiment is carried out at a different location generating different data. Thus the users of this data have to spend a considerable portion of their time learning how to implement the computer hardware and the software towards the desired end. This situation may be facilitated considerably if an easily accessible propagation database is created that has all the accepted (standardized) propagation phenomena models approved by the propagation research community. Also, the handling of data will become easier for the user. Such a database construction can only stimulate the growth of the propagation research it if is available to all the researchers, so that the results of the experiment conducted by one researcher can be examined independently by another, without different hardware and software being used. The database may be made flexible so that the researchers need not be confined only to the contents of the database. Another way in which the database may help the researchers is by the fact that they will not have to document the software and hardware tools used in their research since the propagation research community will know the database already. The following sections show a possible database construction, as well as properties of the database for the propagation research.

  7. 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.

  8. Tunneling in green tea: understanding the antioxidant activity of catechol-containing compounds. A variational transition-state theory study.

    Science.gov (United States)

    Tejero, Ismael; Gonzalez-García, Núria; Gonzalez-Lafont, Angels; Lluch, José M

    2007-05-09

    The catechol functionality present in the catechins is responsible for the protective effects exerted by green tea against a wide range of human diseases. High-level electronic structure calculations and canonical variational transition-state theory including multidimensional tunneling corrections have allowed us to understand the key factors of the antioxidant effectiveness of the catechol group. This catechol group forms two hydrogen bonds with the two oxygen atoms of the lipid peroxyl radical, leading to a very compact reactant complex. This fact produces an extremely narrow adiabatic potential-energy profile corresponding to the hydrogen abstraction by the peroxyl radical, which makes it possible for a huge tunneling contribution to take place. So, quantum-mechanical tunneling highly increases the corresponding rate constant value, in such a way that catechins become able to trap the lipid peroxyl radicals in a dominant competition with the very damaging free-radical chain-lipid peroxidation reaction.

  9. Reassessment of fission fragment angular distributions from continuum states in the context of transition-state theory

    International Nuclear Information System (INIS)

    Vaz, L.C.; Alexander, J.M.

    1983-01-01

    Fission angular distributions have been studied for years and have been treated as classic examples of transition-state theory. Early work involving composite nuclei of relatively low excitation energy Esup(*) ( 2 0 (K 2 0 = Psub(eff)T/(h/2π) 2 ) are presented along with comparissons of Psub(eff) to moments of inertia for saddle-point nuclei from the rotating liquid drop model. This model gives an excellent guide for the intermediate spin zone (30 < or approx. I < or approx. 65), while strong shell and/or pairing effects are evident for excitations less than < or approx. 35 MeV. Observations of strong anisotropies for very high-spin systems signal the demise of certain approximations commonly made in the theory, and suggestions are made toward this end. (orig.)

  10. Thermal rate coefficients in collinear versus bent transition state reactions: the N+N{sub 2} case study

    Energy Technology Data Exchange (ETDEWEB)

    Lagana, Antonio; Faginas Lago, Noelia; Rampino, Sergio [Dipartimento di Chimica, Universita di Perugia, 06123 Perugia (Italy); Huarte-Larranaga, FermIn [Computer Simulation and Modeling Lab (CoSMoLab), Parc CientIfic de Barcelona, 08028 Barcelona (Spain); GarcIa, Ernesto [Departamento de Quimica Fisica, Universidad del PaIs Vasco, 01006 Vitoria (Spain)], E-mail: lagana05@gmail.com, E-mail: fhuarte@pcb.ub.es, E-mail: e.garcia@ehu.es

    2008-10-15

    Zero total angular momentum exact quantum calculations of the probabilities of the N+N{sub 2} reaction have been performed on the L3 potential energy surface having a bent transition state. This has allowed us to work out J-shifting estimates of the thermal rate coefficient based on the calculation of either detailed (state-to-state) or cumulative (multiconfiguration) probabilities. The results obtained are used to compare the numerical outcomes and the concurrent computational machineries of both quantum and semiclassical approaches as well as to exploit the potentialities of the J-shifting model. The implications of moving the barrier to reaction from the previously proposed collinear geometry of the LEPS to the bent one of L3 are also investigated by comparing the related detailed reactive probabilities.

  11. Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalyzed by human butyrylcholinesterase.

    Science.gov (United States)

    Gao, Daquan; Zhan, Chang-Guo

    2006-01-01

    Molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations were performed on the prereactive enzyme-substrate complex, transition states, intermediates, and product involved in the process of human butyrylcholinesterase (BChE)-catalyzed hydrolysis of (-)-cocaine. The computational results consistently reveal a unique role of the oxyanion hole (consisting of G116, G117, and A199) in BChE-catalyzed hydrolysis of cocaine, compared to acetylcholinesterase (AChE)-catalyzed hydrolysis of acetylcholine. During BChE-catalyzed hydrolysis of cocaine, only G117 has a hydrogen bond with the carbonyl oxygen (O31) of the cocaine benzoyl ester in the prereactive BChE-cocaine complex, and the NH groups of G117 and A199 are hydrogen-bonded with O31 of cocaine in all of the transition states and intermediates. Surprisingly, the NH hydrogen of G116 forms an unexpected hydrogen bond with the carboxyl group of E197 side chain and, therefore, is not available to form a hydrogen bond with O31 of cocaine in the acylation. The NH hydrogen of G116 is only partially available to form a weak hydrogen bond with O31 of cocaine in some structures involved in the deacylation. The change of the estimated hydrogen-bonding energy between the oxyanion hole and O31 of cocaine during the reaction process demonstrates how the protein environment can affect the energy barrier for each step of the BChE-catalyzed hydrolysis of cocaine. These insights concerning the effects of the oxyanion hole on the energy barriers provide valuable clues on how to rationally design BChE mutants with a higher catalytic activity for the hydrolysis of (-)-cocaine. 2005 Wiley-Liss, Inc.

  12. Propagation compensation by waveform predistortion

    Science.gov (United States)

    Halpin, Thomas F.; Urkowitz, Harry; Maron, David E.

    Certain modifications of the Cobra Dane radar are considered, particularly modernization of the waveform generator. For wideband waveforms, the dispersive effects of the ionosphere become increasingly significant. The technique of predistorting the transmitted waveform so that a linear chirp is received after two-way passage is one way to overcome that dispersion. This approach is maintained for the modified system, but with a specific predistortion waveform well suited to the modification. The appropriate form of predistortion was derived in an implicit form of time as a function of frequency. The exact form was approximated by Taylor series and pseudo-Chebyshev approximation. The latter proved better, as demonstrated by the resulting smaller loss in detection sensitivity, less coarsening of range resolution, and a lower peak sidelobe. The effects of error in determining the plasma delay constant were determined and are given in graphical form. A suggestion for in-place determination of the plasma delay constant is given.

  13. Propagation of waves

    CERN Document Server

    David, P

    2013-01-01

    Propagation of Waves focuses on the wave propagation around the earth, which is influenced by its curvature, surface irregularities, and by passage through atmospheric layers that may be refracting, absorbing, or ionized. This book begins by outlining the behavior of waves in the various media and at their interfaces, which simplifies the basic phenomena, such as absorption, refraction, reflection, and interference. Applications to the case of the terrestrial sphere are also discussed as a natural generalization. Following the deliberation on the diffraction of the "ground? wave around the ear

  14. Deformation rates in northern Cascadia consistent with slow updip propagation of deep interseismic creep

    Science.gov (United States)

    Bruhat, Lucile; Segall, Paul

    2017-10-01

    Interpretations of interseismic slip deficit on the northern Cascadia megathrust are complicated by an enigmatic `gap' between the downdip limit of the locked region, inferred from kinematic inversions of deformation rates, and the top of the episodic tremor and slip (ETS) zone. Recent inversions of global positioning system (GPS) and tide gauge/leveling data for shear stress rates acting on the megathrust found a ˜21 km locking depth with a steep slip-rate gradient at its base is required to fit the data. Previous studies have assumed the depth distribution of interseismic slip rate to be time invariant; however, steep slip-rate gradients could also result from the updip propagation of slip into the locked region. This study explores models where interseismic slip penetrates up into the locked zone. We consider the creeping region, corresponding to the gap and the ETS zone, as a quasi-static crack driven by the plate velocity at its downdip end. We derive a simple model that allows for crack propagation over time, and provides analytical expressions for stress drop within the crack, slip and slip rate on the fault. It is convenient to expand the non-singular slip-rate distribution in a sum of Chebyshev polynomials. Estimation of the polynomial coefficients is underdetermined, yet provides a useful way of testing particular solutions and provides bounds on the updip propagation rate. When applied to the deformation rates in northern Cascadia, best-fitting models reveal that a very slow updip propagation, between 30 and 120 m yr-1 along the fault, could explain the steep slip-rate profile, needed to fit the data. This work provides a new tool for estimating interseismic slip rates, between purely kinematic inversions and full physics-based modeling, allowing for the possibility for updip expansion of the creeping zone.

  15. Propagation environments [Chapter 4

    Science.gov (United States)

    Douglass F. Jacobs; Thomas D. Landis; Tara Luna

    2009-01-01

    An understanding of all factors influencing plant growth in a nursery environment is needed for the successful growth and production of high-quality container plants. Propagation structures modify the atmospheric conditions of temperature, light, and relative humidity. Native plant nurseries are different from typical horticultural nurseries because plants must be...

  16. Uncertainty Propagation in OMFIT

    Science.gov (United States)

    Smith, Sterling; Meneghini, Orso; Sung, Choongki

    2017-10-01

    A rigorous comparison of power balance fluxes and turbulent model fluxes requires the propagation of uncertainties in the kinetic profiles and their derivatives. Making extensive use of the python uncertainties package, the OMFIT framework has been used to propagate covariant uncertainties to provide an uncertainty in the power balance calculation from the ONETWO code, as well as through the turbulent fluxes calculated by the TGLF code. The covariant uncertainties arise from fitting 1D (constant on flux surface) density and temperature profiles and associated random errors with parameterized functions such as a modified tanh. The power balance and model fluxes can then be compared with quantification of the uncertainties. No effort is made at propagating systematic errors. A case study will be shown for the effects of resonant magnetic perturbations on the kinetic profiles and fluxes at the top of the pedestal. A separate attempt at modeling the random errors with Monte Carlo sampling will be compared to the method of propagating the fitting function parameter covariant uncertainties. Work supported by US DOE under DE-FC02-04ER54698, DE-FG2-95ER-54309, DE-SC 0012656.

  17. The Weinberg propagators

    International Nuclear Information System (INIS)

    Dvoeglazov, V.V.

    1997-01-01

    An analog of the j = 1/2 Feynman-Dyson propagator is presented in the framework of the j = 1 Weinberg's theory. The basis for this construction is the concept of the Weinberg field as a system of four field functions differing by parity and by dual transformations. (orig.)

  18. UWB Propagation through Walls

    Czech Academy of Sciences Publication Activity Database

    Schejbal, V.; Bezoušek, P.; Čermák, D.; NĚMEC, Z.; Fišer, Ondřej; Hájek, M.

    2006-01-01

    Roč. 15, č. 1 (2006), s. 17-24 ISSN 1210-2512 R&D Projects: GA MPO(CZ) FT-TA2/030 Institutional research plan: CEZ:AV0Z30420517 Keywords : Ultra wide band * UWB antennas * UWB propagation * multipath effects Subject RIV: JB - Sensors, Measurment, Regulation

  19. Tropical Cyclone Propagation

    National Research Council Canada - National Science Library

    Gray, William

    1994-01-01

    This paper discusses the question of tropical cyclone propagation or why the average tropical cyclone moves 1-2 m/s faster and usually 10-20 deg to the left of its surrounding (or 5-7 deg radius) deep layer (850-300 mb) steering current...

  20. A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, Trong-Nghia [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China); Department of Physical Chemistry, Hanoi University of Science and Technology, Hanoi (Viet Nam); Putikam, Raghunath; Lin, M. C., E-mail: chemmcl@emory.edu [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan (China)

    2015-03-28

    We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH{sub 2}OO and anti/syn-CH{sub 3}C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH{sub 2}OO and anti-CH{sub 3}C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH{sub 3}C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH{sub 3}C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH{sub 3} group by the terminal O atom producing CH{sub 2}C(H)O–OH. At 298 K, the intramolecular insertion process in CH{sub 2}OO was found to be 600 times faster than the commonly assumed ring-closing reaction.

  1. A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states

    International Nuclear Information System (INIS)

    Nguyen, Trong-Nghia; Putikam, Raghunath; Lin, M. C.

    2015-01-01

    We have discovered a new and highly competitive product channel in the unimolecular decay process for small Criegee intermediates, CH 2 OO and anti/syn-CH 3 C(H)OO, occurring by intramolecular insertion reactions via a roaming-like transition state (TS) based on quantum-chemical calculations. Our results show that in the decomposition of CH 2 OO and anti-CH 3 C(H)OO, the predominant paths directly produce cis-HC(O)OH and syn-CH 3 C(O)OH acids with >110 kcal/mol exothermicities via loose roaming-like insertion TSs involving the terminal O atom and the neighboring C–H bonds. For syn-CH 3 C(H)OO, the major decomposition channel occurs by abstraction of a H atom from the CH 3 group by the terminal O atom producing CH 2 C(H)O–OH. At 298 K, the intramolecular insertion process in CH 2 OO was found to be 600 times faster than the commonly assumed ring-closing reaction

  2. The Role of Backbone Hydrogen Bonds in the Transition State for Protein Folding of a PDZ Domain.

    Directory of Open Access Journals (Sweden)

    Søren W. Pedersen

    Full Text Available Backbone hydrogen bonds are important for the structure and stability of proteins. However, since conventional site-directed mutagenesis cannot be applied to perturb the backbone, the contribution of these hydrogen bonds in protein folding and stability has been assessed only for a very limited set of small proteins. We have here investigated effects of five amide-to-ester mutations in the backbone of a PDZ domain, a 90-residue globular protein domain, to probe the influence of hydrogen bonds in a β-sheet for folding and stability. The amide-to-ester mutation removes NH-mediated hydrogen bonds and destabilizes hydrogen bonds formed by the carbonyl oxygen. The overall stability of the PDZ domain generally decreased for all amide-to-ester mutants due to an increase in the unfolding rate constant. For this particular region of the PDZ domain, it is therefore clear that native hydrogen bonds are formed after crossing of the rate-limiting barrier for folding. Moreover, three of the five amide-to-ester mutants displayed an increase in the folding rate constant suggesting that the hydrogen bonds are involved in non-native interactions in the transition state for folding.

  3. Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons.

    Science.gov (United States)

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

    2015-12-17

    Quantum mechanical methods for calculating rate constants are often intractable for reactions involving many atoms. Semiclassical transition state theory (SCTST) offers computational advantages over these methods but nonetheless scales exponentially with the number of degrees of freedom (DOFs) of the system. Here we present a method with more favorable scaling, reduced-dimensionality SCTST (RD SCTST), that treats only a subset of DOFs of the system explicitly. We apply it to three H abstraction and exchange reactions for which two-dimensional potential energy surfaces (PESs) have previously been constructed and evaluated using RD quantum scattering calculations. We differentiated these PESs to calculate harmonic frequencies and anharmonic constants, which were then used to calculate cumulative reaction probabilities and rate constants by RD SCTST. This method yielded rate constants in good agreement with quantum scattering results. Notably, it performed well for a heavy-light-heavy reaction, even though it does not explicitly account for corner-cutting effects. Recent extensions to SCTST that improve its treatment of deep tunneling were also evaluated within the reduced-dimensionality framework. The success of RD SCTST in this study suggests its potential applicability to larger systems.

  4. Primary and secondary kinetic deuterium isotope effects and transition-state structures for benzylic chlorination and bromination of toluene

    International Nuclear Information System (INIS)

    Hanzlik, R.P.; Schaefer, A.R.; Moon, J.B.; Judson, C.M.

    1987-01-01

    As a chemical model for benzylic hydroxylation effects by cytochrome P-450 enzymes, the chlorination of PhCH 3 , PhCH 2 D, PhCHD 2 , and PhCD 3 in a two-phase system of hypochlorite/CH 2 Cl 2 with a phase-transfer catalyst has been investigated. On the basis of the deuterium content of the product benzyl chlorides, relative rate constants were deduced for all possible H- and D-abstractions with these substrates. From this the primary (P) and secondary (S) KDIEs were found to be 5.90 +/- 0.41 and 1.03 +/- 0.02, respectively, and the rule of the geometric mean was found to be closely obeyed. For the analogous bromination of toluene by N-bromosuccinimide in CCl 4 , P and S were 6.37 +/- 0.43 and 1.05 +/- 0.01. The transition states of these processes must therefore involve extensive C-H bond breaking but relatively little rehybridization toward planarity at the reacting carbon

  5. Rationalization of Product Selectivities in Asymmetric Horner-Wadsworth-Emmons Reactions by Use of a New Method for Transition-State Modeling

    DEFF Research Database (Denmark)

    Norrby, Per-Ola; Brandt, Peter; Rein, Tobias

    1999-01-01

    A new method for creating a transition-state force field, based on quantum chemical normal-mode analysis, is described. The force field was used to rationalize the experimentally observed product selectivities in asymmetric Horner-Wadsworth-Emmons reactions between some chiral phosphonates and ch...

  6. Propagator of stochastic electrodynamics

    International Nuclear Information System (INIS)

    Cavalleri, G.

    1981-01-01

    The ''elementary propagator'' for the position of a free charged particle subject to the zero-point electromagnetic field with Lorentz-invariant spectral density proportionalω 3 is obtained. The nonstationary process for the position is solved by the stationary process for the acceleration. The dispersion of the position elementary propagator is compared with that of quantum electrodynamics. Finally, the evolution of the probability density is obtained starting from an initial distribution confined in a small volume and with a Gaussian distribution in the velocities. The resulting probability density for the position turns out to be equal, to within radiative corrections, to psipsi* where psi is the Kennard wave packet. If the radiative corrections are retained, the present result is new since the corresponding expression in quantum electrodynamics has not yet been found. Besides preceding quantum electrodynamics for this problem, no renormalization is required in stochastic electrodynamics

  7. Preventing Unofficial Information Propagation

    Science.gov (United States)

    Le, Zhengyi; Ouyang, Yi; Xu, Yurong; Ford, James; Makedon, Fillia

    Digital copies are susceptible to theft and vulnerable to leakage, copying, or manipulation. When someone (or some group), who has stolen, leaked, copied, or manipulated digital documents propagates the documents over the Internet and/or distributes those through physical distribution channels many challenges arise which document holders must overcome in order to mitigate the impact to their privacy or business. This paper focuses on the propagation problem of digital credentials, which may contain sensitive information about a credential holder. Existing work such as access control policies and the Platform for Privacy Preferences (P3P) assumes that qualified or certified credential viewers are honest and reliable. The proposed approach in this paper uses short-lived credentials based on reverse forward secure signatures to remove this assumption and mitigate the damage caused by a dishonest or honest but compromised viewer.

  8. Transition-state destabilization reveals how human DNA polymerase β proceeds across the chemically unstable lesion N7-methylguanine

    Science.gov (United States)

    Ouzon-Shubeita, Hala; Lee, Seongmin

    2014-01-01

    N7-Methyl-2′-deoxyguanosine (m7dG) is the predominant lesion formed by methylating agents. A systematic investigation on the effect of m7dG on DNA replication has been difficult due to the chemical instability of m7dG. To gain insights into the m7dG effect, we employed a 2′-fluorine-mediated transition-state destabilzation strategy. Specifically, we determined kinetic parameters for dCTP insertion opposite a chemically stable m7dG analogue, 2′-fluoro-m7dG (Fm7dG), by human DNA polymerase β (polβ) and solved three X-ray structures of polβ in complex with the templating Fm7dG paired with incoming dCTP or dTTP analogues. The kinetic studies reveal that the templating Fm7dG slows polβ catalysis ∼300-fold, suggesting that m7dG in genomic DNA may impede replication by some DNA polymerases. The structural analysis reveals that Fm7dG forms a canonical Watson–Crick base pair with dCTP, but metal ion coordination is suboptimal for catalysis in the polβ-Fm7dG:dCTP complex, which partially explains the slow insertion of dCTP opposite Fm7dG by polβ. In addition, the polβ-Fm7dG:dTTP structure shows open protein conformations and staggered base pair conformations, indicating that N7-methylation of dG does not promote a promutagenic replication. Overall, the first systematic studies on the effect of m7dG on DNA replication reveal that polβ catalysis across m7dG is slow, yet highly accurate. PMID:24966350

  9. Variational transition-state theory study of the rate constant of the DMS·OH scavenging reaction by O2.

    Science.gov (United States)

    Ramírez-Anguita, Juan M; González-Lafont, Àngels; Lluch, José M

    2011-07-30

    The chemical tropospheric dimethyl sulfide (DMS, CH3SCH3) degradation involves several steps highly dependent on the environmental conditions. So, intensive efforts have been devoted during the last years to enhance the understanding of the DMS oxidation mechanism under different conditions. The reaction of DMS with OH is considered to be the most relevant process that initiates the whole oxidation process. The experimental observations have been explained by a two-channel mechanism consisting of a H-abstraction process leading to CH3S(O)CH3 and HO2 and an addition reaction leading to the DMS·OH adduct. In the presence of O2, the DMS·OH adduct is competitively scavenged increasing the contribution of the addition channel to the overall DMS oxidation. Recent experimental measurements have determined from a global fit that the rate constant of this scavenging process is independent of pressure and temperature but this rate constant cannot be directly measured. In this article, a variational transition-state theory calculation of the low- and high-pressure rate constants for the reaction between DMS·OH and O2 has been carried out as a function of temperature. Our proposal is that the slight temperature dependence of the scavenging rate constant can only be explained if the H-abstraction bottleneck is preceded by a dynamical bottleneck corresponding to the association process between the DMS·OH adduct and the O2 molecule. The agreement between the low-pressure and high-pressure rate constants confirms the experimental observations. Copyright © 2011 Wiley Periodicals, Inc.

  10. PyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.

    Science.gov (United States)

    Gisdon, Florian J; Culka, Martin; Ullmann, G Matthias

    2016-10-01

    Conjugate peak refinement (CPR) is a powerful and robust method to search transition states on a molecular potential energy surface. Nevertheless, the method was to the best of our knowledge so far only implemented in CHARMM. In this paper, we present PyCPR, a new Python-based implementation of the CPR algorithm within the pDynamo framework. We provide a detailed description of the theory underlying our implementation and discuss the different parts of the implementation. The method is applied to two different problems. First, we illustrate the method by analyzing the gauche to anti-periplanar transition of butane using a semiempirical QM method. Second, we reanalyze the mechanism of a glycyl-radical enzyme, namely of 4-hydroxyphenylacetate decarboxylase (HPD) using QM/MM calculations. In the end, we suggest a strategy how to use our implementation of the CPR algorithm. The integration of PyCPR into the framework pDynamo allows the combination of CPR with the large variety of methods implemented in pDynamo. PyCPR can be used in combination with quantum mechanical and molecular mechanical methods (and hybrid methods) implemented directly in pDynamo, but also in combination with external programs such as ORCA using pDynamo as interface. PyCPR is distributed as free, open source software and can be downloaded from http://www.bisb.uni-bayreuth.de/index.php?page=downloads . Graphical Abstract PyCPR is a search tool for finding saddle points on the potential energy landscape of a molecular system.

  11. Non-uniqueness of quantum transition state theory and general dividing surfaces in the path integral space.

    Science.gov (United States)

    Jang, Seogjoo; Voth, Gregory A

    2017-05-07

    Despite the fact that quantum mechanical principles do not allow the establishment of an exact quantum analogue of the classical transition state theory (TST), the development of a quantum TST (QTST) with a proper dynamical justification, while recovering the TST in the classical limit, has been a long standing theoretical challenge in chemical physics. One of the most recent efforts of this kind was put forth by Hele and Althorpe (HA) [J. Chem. Phys. 138, 084108 (2013)], which can be specified for any cyclically invariant dividing surface defined in the space of the imaginary time path integral. The present work revisits the issue of the non-uniqueness of QTST and provides a detailed theoretical analysis of HA-QTST for a general class of such path integral dividing surfaces. While we confirm that HA-QTST reproduces the result based on the ring polymer molecular dynamics (RPMD) rate theory for dividing surfaces containing only a quadratic form of low frequency Fourier modes, we find that it produces different results for those containing higher frequency imaginary time paths which accommodate greater quantum fluctuations. This result confirms the assessment made in our previous work [Jang and Voth, J. Chem. Phys. 144, 084110 (2016)] that HA-QTST does not provide a derivation of RPMD-TST in general and points to a new ambiguity of HA-QTST with respect to its justification for general cyclically invariant dividing surfaces defined in the space of imaginary time path integrals. Our analysis also offers new insights into similar path integral based QTST approaches.

  12. Wave propagation in elastic solids

    CERN Document Server

    Achenbach, Jan

    1984-01-01

    The propagation of mechanical disturbances in solids is of interest in many branches of the physical scienses and engineering. This book aims to present an account of the theory of wave propagation in elastic solids. The material is arranged to present an exposition of the basic concepts of mechanical wave propagation within a one-dimensional setting and a discussion of formal aspects of elastodynamic theory in three dimensions, followed by chapters expounding on typical wave propagation phenomena, such as radiation, reflection, refraction, propagation in waveguides, and diffraction. The treat

  13. Temporal scaling in information propagation

    Science.gov (United States)

    Huang, Junming; Li, Chao; Wang, Wen-Qiang; Shen, Hua-Wei; Li, Guojie; Cheng, Xue-Qi

    2014-06-01

    For the study of information propagation, one fundamental problem is uncovering universal laws governing the dynamics of information propagation. This problem, from the microscopic perspective, is formulated as estimating the propagation probability that a piece of information propagates from one individual to another. Such a propagation probability generally depends on two major classes of factors: the intrinsic attractiveness of information and the interactions between individuals. Despite the fact that the temporal effect of attractiveness is widely studied, temporal laws underlying individual interactions remain unclear, causing inaccurate prediction of information propagation on evolving social networks. In this report, we empirically study the dynamics of information propagation, using the dataset from a population-scale social media website. We discover a temporal scaling in information propagation: the probability a message propagates between two individuals decays with the length of time latency since their latest interaction, obeying a power-law rule. Leveraging the scaling law, we further propose a temporal model to estimate future propagation probabilities between individuals, reducing the error rate of information propagation prediction from 6.7% to 2.6% and improving viral marketing with 9.7% incremental customers.

  14. An additional role for the Brønsted acid-base catalysts of mandelate racemase in transition state stabilization.

    Science.gov (United States)

    Nagar, Mitesh; Bearne, Stephen L

    2015-11-10

    Mandelate racemase (MR) catalyzes the interconversion of the enantiomers of mandelate and serves as a paradigm for understanding the enzyme-catalyzed abstraction of an α-proton from a carbon acid substrate with a high pKa. The enzyme utilizes a two-base mechanism with Lys 166 and His 297 acting as Brønsted acid and base catalysts, respectively, in the R → S reaction direction. In the S → R reaction direction, their roles are reversed. Using isothermal titration calorimetry (ITC), MR is shown to bind the intermediate/transition state (TS) analogue inhibitor benzohydroxamate (BzH) in an entropy-driven process with a value of ΔCp equal to -358 ± 3 cal mol(-1) K(-1), consistent with an increased number of hydrophobic interactions. However, MR binds BzH with an affinity that is ∼2 orders of magnitude greater than that predicted solely on the basis of hydrophobic interactions [St. Maurice, M., and Bearne, S. L. (2004) Biochemistry 43, 2524], suggesting that additional specific interactions contribute to binding. To test the hypothesis that cation-π/NH-π interactions between the side chains of Lys 166 and His 297 and the aromatic ring and/or the hydroxamate/hydroximate moiety of BzH contribute to the binding of BzH, site-directed mutagenesis was used to generate the MR variants K166M, K166C, H297N, and K166M/H297N and their binding affinity for various ligands determined using ITC. Comparison of the binding affinities of these MR variants with the intermediate/TS analogues BzH and cyclohexanecarbohydroxamate revealed that cation-π/NH-π interactions between His 297 and the hydroxamate/hydroximate moiety and the phenyl ring of BzH contribute approximately 0.26 and 0.91 kcal/mol to binding, respectively, while interactions with Lys 166 contribute approximately 1.74 and 1.74 kcal/mol, respectively. Similarly, comparison of the binding affinities of these mutants with substrate analogues revealed that Lys 166 contributes >2.93 kcal/mol to the binding of (R

  15. Bolt beam propagation analysis

    Science.gov (United States)

    Shokair, I. R.

    BOLT (Beam on Laser Technology) is a rocket experiment to demonstrate electron beam propagation on a laser ionized plasma channel across the geomagnetic field in the ion focused regime (IFR). The beam parameters for BOLT are: beam current I(sub b) = 100 Amps, beam energy of 1--1.5 MeV (gamma =3-4), and a Gaussian beam and channel of radii r(sub b) = r(sub c) = 1.5 cm. The N+1 ionization scheme is used to ionize atomic oxygen in the upper atmosphere. This scheme utilizes 130 nm light plus three IR lasers to excite and then ionize atomic oxygen. The limiting factor for the channel strength is the energy of the 130 nm laser, which is assumed to be 1.6 mJ for BOLT. At a fixed laser energy and altitude (fixing the density of atomic oxygen), the range can be varied by adjusting the laser tuning, resulting in a neutralization fraction axial profile of the form: f(z) = f(sub 0) e(exp minus z)/R, where R is the range. In this paper we consider the propagation of the BOLT beam and calculate the range of the electron beam taking into account the fact that the erosion rates (magnetic and inductive) vary with beam length as the beam and channel dynamically respond to sausage and hose instabilities.

  16. Transition-state analysis of a Vmax mutant of AMP nucleosidase by the application of heavy-atom kinetic isotope effects

    International Nuclear Information System (INIS)

    Parkin, D.W.; Mentch, F.; Banks, G.A.; Horenstein, B.A.; Schramm, V.L.

    1991-01-01

    The transition state of the V max mutant of AMP nucleosidase from Azotobacter vinelandii has been characterized by heavy-atom kinetic isotope effects in the presence and absence of MgATP, the allosteric activator. The enzyme catalyzes hydrolysis of the N-glycosidic bond of AMP at approximately 2% of the rate of the normal enzyme with only minor changes in the K m for substrate, the activation constant for MgATP, and the K i for formycin 5'-phosphate, a tight-binding competitive inhibitor. Isotope effects were measured as a function of the allosteric activator concentration that increases the turnover number of the enzyme from 0.006 s -1 . The kinetic isotope effects were measured with the substrates [1'- 3 H]AMP, [2'- 2 H]AMP, [9- 15 N]AMP, and [1',9- 14 C, 15 N]AMP. All substrates gave significant kinetic isotope effects in a pattern that establishes that the reaction expresses intrinsic kinetic isotope effects in the presence or absence of MgATP. Transition-state analysis using bond-energy and bond-order vibrational analysis indicated that the transition state for the mutant enzyme has a similar position in the reaction coordinate compared to that for the normal enzyme. The mutant enzyme is less effective in stabilizing the carbocation-like intermediate and in the ability to protonate N7 of adenine to create a better leaving group. This altered transition-state structure was confirmed by an altered substrate specificity for the mutant protein

  17. X-ray structure of a transition state analog complex reveals the molecular origins of the catalytic power and substrate specificity of acetylcholinesterase

    Energy Technology Data Exchange (ETDEWEB)

    Harel, M.; Silman, I. [Weizmann Inst. of Science, Rehovot (Israel); Quinn, D.M.; Nair, H.K. [Univ. of Iowa, Iowa City, IA (United States); Sussman, J.L. [Weizmann Inst. of Science, Rehovot (Israel)]|[Brookhaven National Lab., Upton, NY (United States)

    1996-03-13

    The structure of a complex of Torpedo californica acetylcholinesterase with the transition state analog inhibitor m-(N, N,N-trimethylammonio)-2,2,2-trifluoroacetophenone has been solved by X-ray crystallographic methods to 2.8 A resolution. Since the inhibitor binds to the enzyme about 10{sup 10}-fold more tightly than the substrate acetylcholine, this complex provides a visual accounting of the enzyme-ligand interactions that provide the molecular basis for the catalytic power of acetylcholinesterase. The acetyl ester hydrolytic specificity of the enzyme is revealed by the interaction of the CF{sub 3} function of the transition state analog with a concave binding site comprised of the residues G119, W233, F288, F290, and F331. The highly geometrically convergent array of enzyme-ligand interactions visualized in the complex described herein envelopes the acylation transition state and sequesters it from solvent, this being consistent with the location of the active site at the bottom of a deep and narrow gorge. 82 refs., 5 figs.

  18. Reynolds Number Effect on Spatial Development of Viscous Flow Induced by Wave Propagation Over Bed Ripples

    Science.gov (United States)

    Dimas, Athanassios A.; Kolokythas, Gerasimos A.

    Numerical simulations of the free-surface flow, developing by the propagation of nonlinear water waves over a rippled bottom, are performed assuming that the corresponding flow is two-dimensional, incompressible and viscous. The simulations are based on the numerical solution of the Navier-Stokes equations subject to the fully-nonlinear free-surface boundary conditions and appropriate bottom, inflow and outflow boundary conditions. The equations are properly transformed so that the computational domain becomes time-independent. For the spatial discretization, a hybrid scheme is used where central finite-differences, in the horizontal direction, and a pseudo-spectral approximation method with Chebyshev polynomials, in the vertical direction, are applied. A fractional time-step scheme is used for the temporal discretization. Over the rippled bed, the wave boundary layer thickness increases significantly, in comparison to the one over flat bed, due to flow separation at the ripple crests, which generates alternating circulation regions. The amplitude of the wall shear stress over the ripples increases with increasing ripple height or decreasing Reynolds number, while the corresponding friction force is insensitive to the ripple height change. The amplitude of the form drag forces due to dynamic and hydrostatic pressures increase with increasing ripple height but is insensitive to the Reynolds number change, therefore, the percentage of friction in the total drag force decreases with increasing ripple height or increasing Reynolds number.

  19. Propagators and path integrals

    Energy Technology Data Exchange (ETDEWEB)

    Holten, J.W. van

    1995-08-22

    Path-integral expressions for one-particle propagators in scalar and fermionic field theories are derived, for arbitrary mass. This establishes a direct connection between field theory and specific classical point-particle models. The role of world-line reparametrization invariance of the classical action and the implementation of the corresponding BRST-symmetry in the quantum theory are discussed. The presence of classical world-line supersymmetry is shown to lead to an unwanted doubling of states for massive spin-1/2 particles. The origin of this phenomenon is traced to a `hidden` topological fermionic excitation. A different formulation of the pseudo-classical mechanics using a bosonic representation of {gamma}{sub 5} is shown to remove these extra states at the expense of losing manifest supersymmetry. (orig.).

  20. Curvilinear crack layer propagation

    Science.gov (United States)

    Chudnovsky, Alexander; Chaoui, Kamel; Moet, Abdelsamie

    1987-01-01

    An account is given of an experiment designed to allow observation of the effect of damage orientation on the direction of crack growth in the case of crack layer propagation, using polystyrene as the model material. The direction of crack advance under a given loading condition is noted to be determined by a competition between the tendency of the crack to maintain its current direction and the tendency to follow the orientation of the crazes at its tip. The orientation of the crazes is, on the other hand, determined by the stress field due to the interaction of the crack, the crazes, and the hole. The changes in craze rotation relative to the crack define the active zone rotation.

  1. Atomistics of crack propagation

    International Nuclear Information System (INIS)

    Sieradzki, K.; Dienes, G.J.; Paskin, A.; Massoumzadeh, B.

    1988-01-01

    The molecular dynamic technique is used to investigate static and dynamic aspects of crack extension. The material chosen for this study was the 2D triangular solid with atoms interacting via the Johnson potential. The 2D Johnson solid was chosen for this study since a sharp crack in this material remains stable against dislocation emission up to the critical Griffith load. This behavior allows for a meaningful comparison between the simulation results and continuum energy theorems for crack extension by appropriately defining an effective modulus which accounts for sample size effects and the non-linear elastic behavior of the Johnson solid. Simulation results are presented for the stress fields of moving cracks and these dynamic results are discussed in terms of the dynamic crack propagation theories, of Mott, Eshelby, and Freund

  2. Broadband unidirectional ultrasound propagation

    Science.gov (United States)

    Sinha, Dipen N.; Pantea, Cristian

    2017-12-12

    A passive, linear arrangement of a sonic crystal-based apparatus and method including a 1D sonic crystal, a nonlinear medium, and an acoustic low-pass filter, for permitting unidirectional broadband ultrasound propagation as a collimated beam for underwater, air or other fluid communication, are described. The signal to be transmitted is first used to modulate a high-frequency ultrasonic carrier wave which is directed into the sonic crystal side of the apparatus. The apparatus processes the modulated signal, whereby the original low-frequency signal exits the apparatus as a collimated beam on the side of the apparatus opposite the sonic crystal. The sonic crystal provides a bandpass acoustic filter through which the modulated high-frequency ultrasonic signal passes, and the nonlinear medium demodulates the modulated signal and recovers the low-frequency sound beam. The low-pass filter removes remaining high-frequency components, and contributes to the unidirectional property of the apparatus.

  3. Propagation into an unstable state

    International Nuclear Information System (INIS)

    Dee, G.

    1985-01-01

    We describe propagating front solutions of the equations of motion of pattern-forming systems. We make a number of conjectures concerning the properties of such fronts in connection with pattern selection in these systems. We describe a calculation which can be used to calculate the velocity and state selected by certain types of propagating fronts. We investigate the propagating front solutions of the amplitude equation which provides a valid dynamical description of many pattern-forming systems near onset

  4. Chebyshev splines and Kolmogorov inequalities

    National Research Council Canada - National Science Library

    Bagdasarov, Sergey

    1998-01-01

    .... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0.1.2 Cases of the complete solution of the Kolmogorov problem... 0.2 Kolmogorov - Landau problem in the Sobolev class W~+l(I) ... 0.2.1 Inequalities...

  5. Propagating annular modes

    Science.gov (United States)

    Sheshadri, A.; Plumb, R. A.

    2017-12-01

    The leading "annular mode", defined as the dominant EOF of surface pressure or of zonal mean zonal wind variability, appears as a dipolar structure straddling the mean midlatitude jet and thus seems to describe north-south wobbling of the jet latitude. However, extratropical zonal wind anomalies frequently tend to migrate poleward. This behavior can be described by the first two EOFs, the first (AM1) being the dipolar structure, and the second (AM2) having a tripolar structure centered on the mean jet. Taken in isolation, AM1 thus describes a north-south wobbling of the jet position, while AM2 describes a strengthening and narrowing of the jet. However, despite the fact that they are spatially orthogonal, and their corresponding time series temporally orthogonal, AM1 and AM2 are not independent, but show significant lag-correlations which reveal the propagation. The EOFs are not modes of the underlying dynamical system governing the zonal flow evolution. The true modes can be estimated using principal oscillation pattern (POP) analysis. In the troposphere, the leading POPs manifest themselves as a pair of complex conjugate structures with conjugate eigenvalues thus, in reality, constituting a single, complex, mode that describes propagating anomalies. Even though the principal components associated with the two leading EOFs decay at different rates, each decays faster than the true mode. These facts have implications for eddy feedback and the susceptibility of the mode to external perturbations. If one interprets the annular modes as the modes of the system, then simple theory predicts that the response to steady forcing will usually be dominated by AM1 (with the longest time scale). However, such arguments should really be applied to the true modes. Experiments with a simplified GCM show that climate response to perturbations do not necessarily have AM1 structures. Implications of these results for stratosphere-troposphere interactions are explored. The POP

  6. Propagation of Ion Acoustic Perturbations

    DEFF Research Database (Denmark)

    Pécseli, Hans

    1975-01-01

    Equations describing the propagation of ion acoustic perturbations are considered, using the assumption that the electrons are Boltzman distributed and isothermal at all times. Quasi-neutrality is also considered.......Equations describing the propagation of ion acoustic perturbations are considered, using the assumption that the electrons are Boltzman distributed and isothermal at all times. Quasi-neutrality is also considered....

  7. Propagation Engineering in Wireless Communications

    CERN Document Server

    Ghasemi, Abdollah; Ghasemi, Farshid

    2012-01-01

    Wireless communications has seen explosive growth in recent decades, in a realm that is both broad and rapidly expanding to include satellite services, navigational aids, remote sensing, telemetering, audio and video broadcasting, high-speed data communications, mobile radio systems and much more. Propagation Engineering in Wireless Communications deals with the basic principles of radiowaves propagation for frequency bands used in radio-communications, offering descriptions of new achievements and newly developed propagation models. The book bridges the gap between theoretical calculations and approaches, and applied procedures needed for advanced radio links design. The primary objective of this two-volume set is to demonstrate the fundamentals, and to introduce propagation phenomena and mechanisms that engineers are likely to encounter in the design and evaluation of radio links of a given type and operating frequency. Volume one covers basic principles, along with tropospheric and ionospheric propagation,...

  8. Transionospheric propagation predictions

    Science.gov (United States)

    Klobucher, J. A.; Basu, S.; Basu, S.; Bernhardt, P. A.; Davies, K.; Donatelli, D. E.; Fremouw, E. J.; Goodman, J. M.; Hartmann, G. K.; Leitinger, R.

    1979-01-01

    The current status and future prospects of the capability to make transionospheric propagation predictions are addressed, highlighting the effects of the ionized media, which dominate for frequencies below 1 to 3 GHz, depending upon the state of the ionosphere and the elevation angle through the Earth-space path. The primary concerns are the predictions of time delay of signal modulation (group path delay) and of radio wave scintillation. Progress in these areas is strongly tied to knowledge of variable structures in the ionosphere ranging from the large scale (thousands of kilometers in horizontal extent) to the fine scale (kilometer size). Ionospheric variability and the relative importance of various mechanisms responsible for the time histories observed in total electron content (TEC), proportional to signal group delay, and in irregularity formation are discussed in terms of capability to make both short and long term predictions. The data base upon which predictions are made is examined for its adequacy, and the prospects for prediction improvements by more theoretical studies as well as by increasing the available statistical data base are examined.

  9. Dressing the nucleon propagator

    International Nuclear Information System (INIS)

    Fishman, S.; Gersten, A.

    1976-01-01

    The nucleon propagator in the ''nested bubbles'' approximation is analyzed. The approximation is built from the minimal set of diagrams which is needed to maintain the unitarity condition under two-pion production threshold in the two-nucleon Bethe--Salpeter equation. Recursive formulas for subsets of ''nested bubbles'' diagrams calculated in the framework of the pseudoscalar interaction are obtained by the use of dispersion relations. We prove that the sum of all the ''nested bubbles'' diverges. Moreover, the successive iterations are plagued with ghost poles. We prove that the first approximation--which is the so-called chain approximation--has ghost poles for any nonvanishing coupling constant. In an earlier paper we have shown that ghost poles lead to ghost cuts. These cuts are present in the ''nested bubbles.'' Ghost elimination procedures are discussed. Modifications of the ''nested bubbles'' approximation are introduced in order to obtain convergence and in order to eliminate the ghost poles and ghost cuts. In a similar way as in the Lee model, cutoff functions are introduced in order to eliminate the ghost poles. The necessary and sufficient conditions for the absence of ghost poles are formulated and analyzed. The spectral functions of the modified ''nested bubbles'' are analyzed and computed. Finally, we present a theorem, similar in its form to Levinson's theorem in scattering theory, which enables one to compute in a simple way the number of ghost poles

  10. Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

    Science.gov (United States)

    Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

    2016-03-02

    Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

  11. Ab initio calculation of transition state normal mode properties and rate constants for the H(T)+CH4(CD4) abstraction and exchange reactions

    International Nuclear Information System (INIS)

    Schatz, G.C.; Walch, S.P.; Wagner, A.F.

    1980-01-01

    We present ab initio (GVB--POL--CI) calculations for enough of the region about the abstraction and exchange saddle points for H(T)+CH 4 (CD 4 ) to perform a full normal mode analysis of the transition states. The resulting normal mode frequencies are compared to four other published surfaces: an ab initio UHF--SCF calculation by Carsky and Zahradnik, a semiempirical surface by Raff, and two semiempirical surfaces by Kurylo, Hollinden, and Timmons. Significant quantitative and qualitative differences exist between the POL--CI results and those of the other surfaces. Transition state theory rate constants and vibrationally adiabatic reaction threshold energies were computed for all surfaces and compared to available experimental values. For abstraction, the POL--CI rates are in good agreement with experimental rates and in better agreement than are the rates of any of the other surfaces. For exchange, uncertainties in the experimental values and in the importance of vibrationally nonadiabatic effects cloud the comparison of theory to experiment. Tentative conclusions are that the POL--CI barrier is too low by several kcal. Unless vibrationaly nonadiabatic effects are severe, the POL--CI surface is still in better agreement with experiment than are the other surfaces. The rates for a simple 3-atom transition state theory model (where CH 3 is treated as an atom) are compared to the rates for the full 6-atom model. The kinetic energy coupling of reaction coordinate modes to methyl group modes is identified as being of primary importance in determining the accuracy of the 3-atom model for this system. Substantial coupling in abstraction, but not exchange, causes the model to fail for abstraction but succeed for exchange

  12. Native Hydrophobic Binding Interactions at the Transition State for Association between the TAZ1 Domain of CBP and the Disordered TAD-STAT2 Are Not a Requirement.

    Science.gov (United States)

    Lindström, Ida; Dogan, Jakob

    2017-08-15

    A significant fraction of the eukaryotic proteome consists of proteins that are either partially or completely disordered under native-like conditions. Intrinsically disordered proteins (IDPs) are common in protein-protein interactions and are involved in numerous cellular processes. Although many proteins have been identified as disordered, much less is known about the binding mechanisms of the coupled binding and folding reactions involving IDPs. Here we have analyzed the rate-limiting transition state for binding between the TAZ1 domain of CREB binding protein and the intrinsically disordered transactivation domain of STAT2 (TAD-STAT2) by site-directed mutagenesis and kinetic experiments (Φ-value analysis) and found that the native protein-protein binding interface is not formed at the transition state for binding. Instead, native hydrophobic binding interactions form late, after the rate-limiting barrier has been crossed. The association rate constant in the absence of electrostatic enhancement was determined to be rather high. This is consistent with the Φ-value analysis, which showed that there are few or no obligatory native contacts. Also, linear free energy relationships clearly demonstrate that native interactions are cooperatively formed, a scenario that has usually been observed for proteins that fold according to the so-called nucleation-condensation mechanism. Thus, native hydrophobic binding interactions at the rate-limiting transition state for association between TAD-STAT2 and TAZ1 are not a requirement, which is generally in agreement with previous findings on other IDP systems and might be a common mechanism for IDPs.

  13. 1.45 A resolution crystal structure of recombinant PNP in complex with a pM multisubstrate analogue inhibitor bearing one feature of the postulated transition state

    International Nuclear Information System (INIS)

    Chojnowski, Grzegorz; Breer, Katarzyna; Narczyk, Marta; Wielgus-Kutrowska, Beata; Czapinska, Honorata; Hashimoto, Mariko; Hikishima, Sadao; Yokomatsu, Tsutomu; Bochtler, Matthias; Girstun, Agnieszka; Staron, Krzysztof; Bzowska, Agnieszka

    2010-01-01

    Low molecular mass purine nucleoside phosphorylases (PNPs, E.C. 2.4.2.1) are homotrimeric enzymes that are tightly inhibited by immucillins. Due to the positive charge on the ribose like part (iminoribitol moiety) and protonation of the N7 atom of the purine ring, immucillins are believed to act as transition state analogues. Over a wide range of concentrations, immucillins bind with strong negative cooperativity to PNPs, so that only every third binding site of the enzyme is occupied (third-of-the-sites binding). 9-(5',5'-difluoro-5'-phosphonopentyl)-9-deazaguanine (DFPP-DG) shares with immucillins the protonation of the N7, but not the positive charge on the ribose like part of the molecule. We have previously shown that DFPP-DG interacts with PNPs with subnanomolar inhibition constant. Here, we report additional biochemical experiments to demonstrate that the inhibitor can be bound with the same K d (∼190 pM) to all three substrate binding sites of the trimeric PNP, and a crystal structure of PNP in complex with DFPP-DG at 1.45 A resolution, the highest resolution published for PNPs so far. The crystals contain the full PNP homotrimer in the asymmetric unit. DFPP-DG molecules are bound in superimposable manner and with full occupancies to all three PNP subunits. Thus the postulated third-of-the-sites binding of immucillins should be rather attribute to the second feature of the transition state, ribooxocarbenium ion character of the ligand or to the coexistence of both features characteristic for the transition state. The DFPP-DG/PNP complex structure confirms the earlier observations, that the loop from Pro57 to Gly66 covering the phosphate-binding site cannot be stabilized by phosphonate analogues. The loop from Glu250 to Gln266 covering the base-binding site is organized by the interactions of Asn243 with the Hoogsteen edge of the purine base of analogues bearing one feature of the postulated transition state (protonated N7 position).

  14. Dike Propagation Near Drifts

    International Nuclear Information System (INIS)

    2002-01-01

    The purpose of this Analysis and Model Report (AMR) supporting the Site Recommendation/License Application (SR/LA) for the Yucca Mountain Project is the development of elementary analyses of the interactions of a hypothetical dike with a repository drift (i.e., tunnel) and with the drift contents at the potential Yucca Mountain repository. This effort is intended to support the analysis of disruptive events for Total System Performance Assessment (TSPA). This AMR supports the Process Model Report (PMR) on disruptive events (CRWMS M and O 2000a). This purpose is documented in the development plan (DP) ''Coordinate Modeling of Dike Propagation Near Drifts Consequences for TSPA-SR/LA'' (CRWMS M and O 2000b). Evaluation of that Development Plan and the work to be conducted to prepare Interim Change Notice (ICN) 1 of this report, which now includes the design option of ''Open'' drifts, indicated that no revision to that DP was needed. These analyses are intended to provide reasonable bounds for a number of expected effects: (1) Temperature changes to the waste package from exposure to magma; (2) The gas flow available to degrade waste containers during the intrusion; (3) Movement of the waste package as it is displaced by the gas, pyroclasts and magma from the intruding dike (the number of packages damaged); (4) Movement of the backfill (Backfill is treated here as a design option); (5) The nature of the mechanics of the dike/drift interaction. These analyses serve two objectives: to provide preliminary analyses needed to support evaluation of the consequences of an intrusive event and to provide a basis for addressing some of the concerns of the Nuclear Regulatory Commission (NRC) expressed in the Igneous Activity Issue Resolution Status Report

  15. Laser beam propagation generation and propagation of customized light

    CERN Document Server

    Forbes, Andrew

    2014-01-01

    ""The text is easy to read and is accompanied by beautiful illustrations. It is an excellent book for anyone working in laser beam propagation and an asset for any library.""-Optics & Photonics News, July 2014

  16. Ab initio calculation of the transition-state properties and addition rate constants for H + C2H2 and selected isotopic analogues

    International Nuclear Information System (INIS)

    Harding, L.B.; Wagner, A.F.; Bowman, J.M.; Schatz, G.C.; Christoffel, K.

    1982-01-01

    GVB-POL-CI ab initio calculations of the geometries, energetics, and normal mode frequencies of C 2 H 2 , C 2 H 3 , and the transition state for the addition reaction of H + C 2 H 2 are presented. In addition, normal mode frequencies for the isotopic variants D + C 2 D 2 , D + C 2 H 2 , and H + C 2 D 2 are preented. These results are compared to experimental values for C 2 H 2 and to ab initio values of Hagase and Kern, and semiempirical values of Keil, Lynch, Cowfer, and Michael. The results are also used to calculate the apparent bimolecular addition rate constant using conventional RRKM theory for chemical activation. The calculated rate constants and their isotopic variants are compared as a function of temperature and pressure to available experimental information. The agreement is little different from that obtained by Keil et al. with a similar calculation using semiempirical values for acetylene, transition-state, and vinyl radical properties. In particular, the calculated high-pressure limit of the rate constant appears to be at least 1 order of magnitude higher than the experimental limit. Several possible reasons for this discrepancy are discussed

  17. Transition-state structure in the yeast alcohol dehydrogenase reaction: the magnitude of solvent and alpha-secondary hydrogen isotope effects

    International Nuclear Information System (INIS)

    Welsh, K.M.; Creighton, D.J.; Klinman, J.P.

    1980-01-01

    Solvent and alpha-secondary isotope effects have been measured in the yeast alcohol dehydrogenase reaction, under conditions of a rate-limiting transfer of hydrogen between coenzyme and substrate. Determination of catalytic constants in H20 and D20 as a function of pH(D) has allowed the separation of solvent effects on pKa from kcat. The small effect of D20 on pKa is tentatively assigned to ionization of an active-site ZnOH 2 . The near absence of an isotope effect on kcat in the direction of alcohol oxidation rules out a mechanism involving concerted catalysis by an active-site base of hydride transfer. The near identity of kinetic and equilibrium alpha-secondary isotope effects in the direction of alcohol oxidation implicates a transition-state structure which resembles aldehyde with regard to bond hybridization properties. The result contrasts sharply with previously reported structure - reactivity correlations, which implicate a transition-state structure resembling alcohol with regard to charge properties. The significance of these findings to the mechanism of NAD(P)H-dependent redox reactions is discussed

  18. Methodologies of Uncertainty Propagation Calculation

    International Nuclear Information System (INIS)

    Chojnacki, Eric

    2002-01-01

    After recalling the theoretical principle and the practical difficulties of the methodologies of uncertainty propagation calculation, the author discussed how to propagate input uncertainties. He said there were two kinds of input uncertainty: - variability: uncertainty due to heterogeneity, - lack of knowledge: uncertainty due to ignorance. It was therefore necessary to use two different propagation methods. He demonstrated this in a simple example which he generalised, treating the variability uncertainty by the probability theory and the lack of knowledge uncertainty by the fuzzy theory. He cautioned, however, against the systematic use of probability theory which may lead to unjustifiable and illegitimate precise answers. Mr Chojnacki's conclusions were that the importance of distinguishing variability and lack of knowledge increased as the problem was getting more and more complex in terms of number of parameters or time steps, and that it was necessary to develop uncertainty propagation methodologies combining probability theory and fuzzy theory

  19. Propagation engineering in wireless communications

    CERN Document Server

    Ghasemi, Abdollah; Ghasemi, Farshid

    2016-01-01

    This book covers the basic principles for understanding radio wave propagation for common frequency bands used in radio-communications. This includes achievements and developments in propagation models for wireless communication. This book is intended to bridge the gap between the theoretical calculations and approaches to the applied procedures needed for radio links design in a proper manner. The authors emphasize propagation engineering by giving fundamental information and explain the use of basic principles together with technical achievements. This new edition includes additional information on radio wave propagation in guided media and technical issues for fiber optics cable networks with several examples and problems. This book also includes a solution manual - with 90 solved examples distributed throughout the chapters - and 158 problems including practical values and assumptions.

  20. Wave propagation in electromagnetic media

    CERN Document Server

    Davis, Julian L

    1990-01-01

    This is the second work of a set of two volumes on the phenomena of wave propagation in nonreacting and reacting media. The first, entitled Wave Propagation in Solids and Fluids (published by Springer-Verlag in 1988), deals with wave phenomena in nonreacting media (solids and fluids). This book is concerned with wave propagation in reacting media-specifically, in electro­ magnetic materials. Since these volumes were designed to be relatively self­ contained, we have taken the liberty of adapting some of the pertinent material, especially in the theory of hyperbolic partial differential equations (concerned with electromagnetic wave propagation), variational methods, and Hamilton-Jacobi theory, to the phenomena of electromagnetic waves. The purpose of this volume is similar to that of the first, except that here we are dealing with electromagnetic waves. We attempt to present a clear and systematic account of the mathematical methods of wave phenomena in electromagnetic materials that will be readily accessi...

  1. Massive propagators in instanton fields

    International Nuclear Information System (INIS)

    Brown, L.S.; Lee, C.

    1978-01-01

    Green's functions for massive spinor and vector particles propagating in a self-dual but otherwise arbitrary non-Abelian gauge field are shown to be completely determined by the corresponding Green's functions of massive scalar particles

  2. Propagation of dynamic measurement uncertainty

    International Nuclear Information System (INIS)

    Hessling, J P

    2011-01-01

    The time-dependent measurement uncertainty has been evaluated in a number of recent publications, starting from a known uncertain dynamic model. This could be defined as the 'downward' propagation of uncertainty from the model to the targeted measurement. The propagation of uncertainty 'upward' from the calibration experiment to a dynamic model traditionally belongs to system identification. The use of different representations (time, frequency, etc) is ubiquitous in dynamic measurement analyses. An expression of uncertainty in dynamic measurements is formulated for the first time in this paper independent of representation, joining upward as well as downward propagation. For applications in metrology, the high quality of the characterization may be prohibitive for any reasonably large and robust model to pass the whiteness test. This test is therefore relaxed by not directly requiring small systematic model errors in comparison to the randomness of the characterization. Instead, the systematic error of the dynamic model is propagated to the uncertainty of the measurand, analogously but differently to how stochastic contributions are propagated. The pass criterion of the model is thereby transferred from the identification to acceptance of the total accumulated uncertainty of the measurand. This increases the relevance of the test of the model as it relates to its final use rather than the quality of the calibration. The propagation of uncertainty hence includes the propagation of systematic model errors. For illustration, the 'upward' propagation of uncertainty is applied to determine if an appliance box is damaged in an earthquake experiment. In this case, relaxation of the whiteness test was required to reach a conclusive result

  3. Semiclassical propagation of Wigner functions.

    Science.gov (United States)

    Dittrich, T; Gómez, E A; Pachón, L A

    2010-06-07

    We present a comprehensive study of semiclassical phase-space propagation in the Wigner representation, emphasizing numerical applications, in particular as an initial-value representation. Two semiclassical approximation schemes are discussed. The propagator of the Wigner function based on van Vleck's approximation replaces the Liouville propagator by a quantum spot with an oscillatory pattern reflecting the interference between pairs of classical trajectories. Employing phase-space path integration instead, caustics in the quantum spot are resolved in terms of Airy functions. We apply both to two benchmark models of nonlinear molecular potentials, the Morse oscillator and the quartic double well, to test them in standard tasks such as computing autocorrelation functions and propagating coherent states. The performance of semiclassical Wigner propagation is very good even in the presence of marked quantum effects, e.g., in coherent tunneling and in propagating Schrodinger cat states, and of classical chaos in four-dimensional phase space. We suggest options for an effective numerical implementation of our method and for integrating it in Monte-Carlo-Metropolis algorithms suitable for high-dimensional systems.

  4. Group symmetries and information propagation

    International Nuclear Information System (INIS)

    Draayer, J.P.

    1980-01-01

    Spectroscopy concerns itself with the ways in which the Hamiltonian and other interesting operators defined in few-particle spaces are determined or determine properties of many-particle systems. But the action of the central limit theorem (CLT) filters the transmission of information between source and observed so whether propagating forward from a few-particle defining space, as is usual in theoretical studies, or projecting backward to it from measured things, each is only sensitive to averaged properties of the other. Our concern is with the propagation of spectroscopic information in the presence of good symmetries when filtering action of the CLT is effective. Specifically, we propose to address the question, What propagates and how. We begin with some examples, using both scalar and isospin geometries to illustrate simple propagation. Examples of matrix propagation are studied; contact with standard tensor algebra is established and an algorithm put forward for the expansion of any operator in terms of another set, complete or not; shell-model results for 20 Ne using a realistic interaction and two trace-equivalent forms are presented; and some further challenges are mentioned

  5. Towards a converged barrier height for the entrance channel transition state of the N( 2D) + CH 4 reaction and its implication for the chemistry in Titan's atmosphere

    Science.gov (United States)

    Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Bussery-Honvault, Béatrice

    2011-10-01

    The N( 2D) + CH 4 reaction appears to be a key reaction for the chemistry of Titan's atmosphere, opening the door to nitrile formation as recently observed by the Cassini-Huygens mission. Faced to the controversy concerning the existence or not of a potential barrier for this reaction, we have carried out accurate ab initio calculations by means of multi-state multi-reference configuration interaction (MS-MR-SDCI) method. These calculations have been partially corrected for the size-consistency errors (SCE) by Davidson, Pople or AQCC corrections. We suggest a barrier height of 3.86 ± 0.84 kJ/mol, including ZPE, for the entrance transition state, in good agreement with the experimental value. Its implication in Titan's atmopsheric chemistry is discussed.

  6. Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice–Ramsperger–Kassel theory

    Science.gov (United States)

    Bao, Junwei Lucas; Zhang, Xin

    2016-01-01

    Bond dissociation is a fundamental chemical reaction, and the first principles modeling of the kinetics of dissociation reactions with a monotonically increasing potential energy along the dissociation coordinate presents a challenge not only for modern electronic structure methods but also for kinetics theory. In this work, we use multifaceted variable-reaction-coordinate variational transition-state theory (VRC-VTST) to compute the high-pressure limit dissociation rate constant of tetrafluoroethylene (C2F4), in which the potential energies are computed by direct dynamics with the M08-HX exchange correlation functional. To treat the pressure dependence of the unimolecular rate constants, we use the recently developed system-specific quantum Rice–Ramsperger–Kassel theory. The calculations are carried out by direct dynamics using an exchange correlation functional validated against calculations that go beyond coupled-cluster theory with single, double, and triple excitations. Our computed dissociation rate constants agree well with the recent experimental measurements. PMID:27834727

  7. Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: new transition-state searching method for resolving the complex reaction network.

    Science.gov (United States)

    Wang, Hui-Fang; Liu, Zhi-Pan

    2008-08-20

    Ethanol oxidation on Pt is a typical multistep and multiselectivity heterogeneous catalytic process. A comprehensive understanding of this fundamental reaction would greatly benefit design of catalysts for use in direct ethanol fuel cells and the degradation of biomass-derived oxygenates. In this work, the reaction network of ethanol oxidation on different Pt surfaces, including close-packed Pt{111}, stepped Pt{211}, and open Pt{100}, is explored thoroughly with an efficient reaction path searching method, which integrates our new transition-state searching technique with periodic density functional theory calculations. Our new technique enables the location of the transition state and saddle points for most surface reactions simply and efficiently by optimization of local minima. We show that the selectivity of ethanol oxidation on Pt depends markedly on the surface structure, which can be attributed to the structure-sensitivity of two key reaction steps: (i) the initial dehydrogenation of ethanol and (ii) the oxidation of acetyl (CH3CO). On open surface sites, ethanol prefers C-C bond cleavage via strongly adsorbed intermediates (CH2CO or CHCO), which leads to complete oxidation to CO2. However, only partial oxidizations to CH3CHO and CH3COOH occur on Pt{111}. Our mechanism points out that the open surface Pt{100} is the best facet to fully oxidize ethanol at low coverages, which sheds light on the origin of the remarkable catalytic performance of Pt tetrahexahedra nanocrystals found recently. The physical origin of the structure-selectivity is rationalized in terms of both thermodynamics and kinetics. Two fundamental quantities that dictate the selectivity of ethanol oxidation are identified: (i) the ability of surface metal atoms to bond with unsaturated C-containing fragments and (ii) the relative stability of hydroxyl at surface atop sites with respect to other sites.

  8. Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory.

    Science.gov (United States)

    Zhang, Hui; Zhang, Xin; Truhlar, Donald G; Xu, Xuefei

    2017-11-30

    The reaction between H and benzene is a prototype for reactions of radicals with aromatic hydrocarbons. Here we report calculations of the reaction rate constants and the branching ratios of the two channels of the reaction (H addition and H abstraction) over a wide temperature and pressure range. Our calculations, obtained with an accurate potential energy surface, are based on variational transition-state theory for the high-pressure limit of the addition reaction and for the abstraction reaction and on system-specific quantum Rice-Ramsperger-Kassel theory calibrated by variational transition-state theory for pressure effects on the addition reaction. The latter is a very convenient way to include variational effects, corner-cutting tunneling, and anharmonicity in falloff calculations. Our results are in very good agreement with the limited experimental data and show the importance of including pressure effects in the temperature interval where the mechanism changes from addition to abstraction. We found a negative temperature effect of the total reaction rate constants at 1 atm pressure in the temperature region where experimental data are missing and accurate theoretical data were previously missing as well. We also calculated the H + C 6 H 6 /C 6 D 6 and D + C 6 H 6 /C 6 D 6 kinetic isotope effects, and we compared our H + C 6 H 6 results to previous theoretical data for H + toluene. We report a very novel nonmonotonic dependence of the kinetic isotope effect on temperature. A particularly striking effect is the prediction of a negative temperature dependence of the total rate constant over 300-500 K wide temperature ranges, depending on the pressure but generally in the range from 600 to 1700 K, which includes the temperature range of ignition in gasoline engines, which is important because aromatics are important components of common fuels.

  9. The 1,5-H-shift in 1-butoxy: A case study in the rigorous implementation of transition state theory for a multirotamer system

    Science.gov (United States)

    Vereecken, Luc; Peeters, Jozef

    2003-09-01

    The rigorous implementation of transition state theory (TST) for a reaction system with multiple reactant rotamers and multiple transition state conformers is discussed by way of a statistical rate analysis of the 1,5-H-shift in 1-butoxy radicals, a prototype reaction for the important class of H-shift reactions in atmospheric chemistry. Several approaches for deriving a multirotamer TST expression are treated: oscillator versus (hindered) internal rotor models; distinguishable versus indistinguishable atoms; and direct count methods versus degeneracy factors calculated by (simplified) direct count methods or from symmetry numbers and number of enantiomers, where applicable. It is shown that the various treatments are fully consistent, even if the TST expressions themselves appear different. The 1-butoxy H-shift reaction is characterized quantum chemically using B3LYP-DFT; the performance of this level of theory is compared to other methods. Rigorous application of the multirotamer TST methodology in an harmonic oscillator approximation based on this data yields a rate coefficient of k(298 K,1 atm)=1.4×105 s-1, and an Arrhenius expression k(T,1 atm)=1.43×1011 exp(-8.17 kcal mol-1/RT) s-1, which both closely match the experimental recommendations in the literature. The T-dependence is substantially influenced by the multirotamer treatment, as well as by the tunneling and fall-off corrections. The present results are compared to those of simplified TST calculations based solely on the properties of the lowest energy 1-butoxy rotamer.

  10. Signal propagation along the axon.

    Science.gov (United States)

    Rama, Sylvain; Zbili, Mickaël; Debanne, Dominique

    2018-03-08

    Axons link distant brain regions and are usually considered as simple transmission cables in which reliable propagation occurs once an action potential has been generated. Safe propagation of action potentials relies on specific ion channel expression at strategic points of the axon such as nodes of Ranvier or axonal branch points. However, while action potentials are generally considered as the quantum of neuronal information, their signaling is not entirely digital. In fact, both their shape and their conduction speed have been shown to be modulated by activity, leading to regulations of synaptic latency and synaptic strength. We report here newly identified mechanisms of (1) safe spike propagation along the axon, (2) compartmentalization of action potential shape in the axon, (3) analog modulation of spike-evoked synaptic transmission and (4) alteration in conduction time after persistent regulation of axon morphology in central neurons. We discuss the contribution of these regulations in information processing. Copyright © 2018 Elsevier Ltd. All rights reserved.

  11. Wave equations for pulse propagation

    International Nuclear Information System (INIS)

    Shore, B.W.

    1987-01-01

    Theoretical discussions of the propagation of pulses of laser radiation through atomic or molecular vapor rely on a number of traditional approximations for idealizing the radiation and the molecules, and for quantifying their mutual interaction by various equations of propagation (for the radiation) and excitation (for the molecules). In treating short-pulse phenomena it is essential to consider coherent excitation phenomena of the sort that is manifest in Rabi oscillations of atomic or molecular populations. Such processes are not adequately treated by rate equations for excitation nor by rate equations for radiation. As part of a more comprehensive treatment of the coupled equations that describe propagation of short pulses, this memo presents background discussion of the equations that describe the field. This memo discusses the origin, in Maxwell's equations, of the wave equation used in the description of pulse propagation. It notes the separation into lamellar and solenoidal (or longitudinal and transverse) and positive and negative frequency parts. It mentions the possibility of separating the polarization field into linear and nonlinear parts, in order to define a susceptibility or index of refraction and, from these, a phase and group velocity. The memo discusses various ways of characterizing the polarization characteristics of plane waves, that is, of parameterizing a transverse unit vector, such as the Jones vector, the Stokes vector, and the Poincare sphere. It discusses the connection between macroscopically defined quantities, such as the intensity or, more generally, the Stokes parameters, and microscopic field amplitudes. The material presented here is a portion of a more extensive treatment of propagation to be presented separately. The equations presented here have been described in various books and articles. They are collected here as a summary and review of theory needed when treating pulse propagation

  12. Wave propagation in electromagnetic media

    International Nuclear Information System (INIS)

    Davis, J.L.

    1990-01-01

    This book is concerned with wave propagation in reacting media, specifically in electromagnetic materials. An account is presented of the mathematical methods of wave phenomena in electromagnetic materials. The author presents the theory of time-varying electromagnetic fields, which involves a discussion of Faraday's laws, Maxwell's equations and their application to electromagnetic wave propagation under a variety of conditions. The author gives a discussion of magnetohydrodynamics and plasma physics. Chapters are included on quantum mechanics and the theory of relativity. The mathematical foundation of electromagnetic waves vis a vis partial differential equations is discussed

  13. Vegetative propagation of Bambusa vulgaris

    Directory of Open Access Journals (Sweden)

    Rafael Malfitano Braga

    2017-06-01

    Full Text Available Bamboo is an important source of raw material of multiple uses. The development of simple techniques for its propagation is a practical way to enable its implementation in ownership of low technology. The present work had the objective of evaluating artisanal propagation methods for Bambusa vulgaris. Two types of propagules were tested, with buds budded or not, and three relative positions to the removal of vegetative material on the culm. The best propagule was with only one node, extracted from the lower thirds of the stem, presenting 72% of rooting. This result demonstrates its potential for seedling production of this species under low tech.

  14. Nonequilibrium theory of flame propagation

    International Nuclear Information System (INIS)

    Merzhanov, A.G.

    1995-01-01

    The nonequilibrium theory of flame propagation is considered as applied to the following three processes of wave propagation: the combustion waves of the second kind, the combustion waves with broad reaction zones, and the combustion waves with chemical stages. Kinetic and combustion wave parameters are presented for different in composition mixtures of boron and transition metals, such as Zr, Hf, Ti, Nb, Ta, Mo, as well as for the Ta-N, Zr-C-H, Nb-B-O systems to illustrate specific features of the above-mentioned processes [ru

  15. Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal

    International Nuclear Information System (INIS)

    Zhao, Bin; Guo, Hua; Sun, Zhigang

    2015-01-01

    Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H 2 O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H 2 O → H 2 + OH reaction. The strong enhancement of reactivity by the H 2 O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal

  16. Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2015-06-28

    Quantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O → HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O → H2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal.

  17. Physics of Earthquake Rupture Propagation

    Science.gov (United States)

    Xu, Shiqing; Fukuyama, Eiichi; Sagy, Amir; Doan, Mai-Linh

    2018-05-01

    A comprehensive understanding of earthquake rupture propagation requires the study of not only the sudden release of elastic strain energy during co-seismic slip, but also of other processes that operate at a variety of spatiotemporal scales. For example, the accumulation of the elastic strain energy usually takes decades to hundreds of years, and rupture propagation and termination modify the bulk properties of the surrounding medium that can influence the behavior of future earthquakes. To share recent findings in the multiscale investigation of earthquake rupture propagation, we held a session entitled "Physics of Earthquake Rupture Propagation" during the 2016 American Geophysical Union (AGU) Fall Meeting in San Francisco. The session included 46 poster and 32 oral presentations, reporting observations of natural earthquakes, numerical and experimental simulations of earthquake ruptures, and studies of earthquake fault friction. These presentations and discussions during and after the session suggested a need to document more formally the research findings, particularly new observations and views different from conventional ones, complexities in fault zone properties and loading conditions, the diversity of fault slip modes and their interactions, the evaluation of observational and model uncertainties, and comparison between empirical and physics-based models. Therefore, we organize this Special Issue (SI) of Tectonophysics under the same title as our AGU session, hoping to inspire future investigations. Eighteen articles (marked with "this issue") are included in this SI and grouped into the following six categories.

  18. Invisibility cloaking without superluminal propagation

    Energy Technology Data Exchange (ETDEWEB)

    Perczel, Janos; Leonhardt, Ulf [School of Physics and Astronomy, University of St Andrews, North Haugh, St Andrews KY16 9SS (United Kingdom); Tyc, Tomas, E-mail: jp394@st-andrews.ac.uk, E-mail: tomtyc@physics.muni.cz, E-mail: ulf@st-andrews.ac.uk [Faculty of Science, Kotlarska 2 and Faculty of Informatics, Botanicka 68a, Masaryk University, 61137 Brno (Czech Republic)

    2011-08-15

    Conventional cloaking based on Euclidean transformation optics requires that the speed of light should tend to infinity on the inner surface of the cloak. Non-Euclidean cloaking still needs media with superluminal propagation. Here we show by giving an example that this is no longer necessary.

  19. Propagating Class and Method Combination

    DEFF Research Database (Denmark)

    Ernst, Erik

    1999-01-01

    number of implicit combinations. For example, it is possible to specify separate aspects of a family of classes, and then combine several aspects into a full-fledged class family. The combination expressions would explicitly combine whole-family aspects, and by propagation implicitly combine the aspects...

  20. Molecular basis of the fructose-2,6-bisphosphatase reaction of PFKFB3: Transition state and the C-terminal function

    International Nuclear Information System (INIS)

    Cavalier, Michael C.; Kim, Song-Gun; Neau, David; Lee, Yong-Hwan

    2012-01-01

    The molecular basis of fructose-2,6-bisphosphatase (F-2,6-P 2 ase) of 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB) was investigated using the crystal structures of the human inducible form (PFKFB3) in a phospho-enzyme intermediate state (PFKFB3-P · F-6-P), in a transition state-analogous complex (PFKFB3 · AlF 4 ), and in a complex with pyrophosphate (PFKFB3 · PP i ) at resolutions of 2.45, 2.2, and 2.3 (angstrom), respectively. Trapping the PFKFB3-P · F-6-P intermediate was achieved by flash cooling the crystal during the reaction, and the PFKFB3 · AlF 4 and PFKFB3 · PP i complexes were obtained by soaking. The PFKFB3 · AlF 4 and PFKFB3 · PP i complexes resulted in removing F-6-P from the catalytic pocket. With these structures, the structures of the Michaelis complex and the transition state were extrapolated. For both the PFKFB3-P formation and break down, the phosphoryl donor and the acceptor are located within ∼5.1 (angstrom), and the pivotal point 2-P is on the same line, suggesting an 'in-line' transfer with a direct inversion of phosphate configuration. The geometry suggests that NE2 of His253 undergoes a nucleophilic attack to form a covalent N-P bond, breaking the 2O-P bond in the substrate. The resulting high reactivity of the leaving group, 2O of F-6-P, is neutralized by a proton donated by Glu322. Negative charges on the equatorial oxygen of the transient bipyramidal phosphorane formed during the transfer are stabilized by Arg252, His387, and Asn259. The C-terminal domain (residues 440-446) was rearranged in PFKFB3 · PP i , implying that this domain plays a critical role in binding of substrate to and release of product from the F-2,6-P 2 ase catalytic pocket. These findings provide a new insight into the understanding of the phosphoryl transfer reaction.

  1. The propagator of stochastic electrodynamics

    Science.gov (United States)

    Cavalleri, G.

    1981-01-01

    The "elementary propagator" for the position of a free charged particle subject to the zero-point electromagnetic field with Lorentz-invariant spectral density ~ω3 is obtained. The nonstationary process for the position is solved by the stationary process for the acceleration. The dispersion of the position elementary propagator is compared with that of quantum electrodynamics. Finally, the evolution of the probability density is obtained starting from an initial distribution confined in a small volume and with a Gaussian distribution in the velocities. The resulting probability density for the position turns out to be equal, to within radiative corrections, to ψψ* where ψ is the Kennard wave packet. If the radiative corrections are retained, the present result is new since the corresponding expression in quantum electrodynamics has not yet been found. Besides preceding quantum electrodynamics for this problem, no renormalization is required in stochastic electrodynamics.

  2. Interprocedural Analysis with Lazy Propagation

    DEFF Research Database (Denmark)

    Jensen, Simon Holm; Møller, Anders; Thiemann, Peter

    2010-01-01

    We propose lazy propagation as a technique for flow- and context-sensitive interprocedural analysis of programs with objects and first-class functions where transfer functions may not be distributive. The technique is described formally as a systematic modification of a variant of the monotone fr...... framework and its theoretical properties are shown. It is implemented in a type analysis tool for JavaScript where it results in a significant improvement in performance....

  3. Crack propagation in dynamic thermoelasticity

    International Nuclear Information System (INIS)

    Bui, H.D.

    1980-01-01

    We study the singular thermoelastic fields near the crack tip, in the linear strain assumption. The equations are coupled and non linear. The asymptotic expansions of the displacement and the temperature are given for the first and the second order. It is shown that the temperature is singular when the crack propagates. However, this field does not change the dominant singularity of the mechanical field which is the same as that obtained in the theory of isothermal elasticity [fr

  4. Information Propagation on Permissionless Blockchains

    OpenAIRE

    Ersoy, Oguzhan; Ren, Zhijie; Erkin, Zekeriya; Lagendijk, Reginald L.

    2017-01-01

    Blockchain technology, as a decentralized and non-hierarchical platform, has the potential to replace centralized systems. Yet, there are several challenges inherent in the blockchain structure. One of the deficiencies of the existing blockchains is a convenient information propagation technique enhancing incentive-compatibility and bandwidth efficiency. The transition from a centralized system into distributed one brings along game theoretical concerns. Especially for the permissionless bloc...

  5. Quantum noise and superluminal propagation

    International Nuclear Information System (INIS)

    Segev, Bilha; Milonni, Peter W.; Babb, James F.; Chiao, Raymond Y.

    2000-01-01

    Causal ''superluminal'' effects have recently been observed and discussed in various contexts. The question arises whether such effects could be observed with extremely weak pulses, and what would prevent the observation of an ''optical tachyon.'' Aharonov, Reznik, and Stern (ARS) [Phys. Rev. Lett. 81, 2190 (1998)] have argued that quantum noise will preclude the observation of a superluminal group velocity when the pulse consists of one or a few photons. In this paper we reconsider this question both in a general framework and in the specific example, suggested by Chiao, Kozhekin, and Kurizki (CKK) [Phys. Rev. 77, 1254 (1996)], of off-resonant, short-pulse propagation in an optical amplifier. We derive in the case of the amplifier a signal-to-noise ratio that is consistent with the general ARS conclusions when we impose their criteria for distinguishing between superluminal propagation and propagation at the speed c. However, results consistent with the semiclassical arguments of CKK are obtained if weaker criteria are imposed, in which case the signal can exceed the noise without being ''exponentially large.'' We show that the quantum fluctuations of the field considered by ARS are closely related to superfluorescence noise. More generally, we consider the implications of unitarity for superluminal propagation and quantum noise and study, in addition to the complete and truncated wave packets considered by ARS, the residual wave packet formed by their difference. This leads to the conclusion that the noise is mostly luminal and delayed with respect to the superluminal signal. In the limit of a very weak incident signal pulse, the superluminal signal will be dominated by the noise part, and the signal-to-noise ratio will therefore be very small. (c) 2000 The American Physical Society

  6. Propagation functions in pseudoparticle fields

    International Nuclear Information System (INIS)

    Brown, L.S.; Carlitz, R.D.; Creamer, D.B.; Lee, C.

    1978-01-01

    The Green's functions for massless spinor and vector particles propagating in a self-dual but otherwise arbitrary non-Abelian gauge field are shown to be completely determined by the corrresponding Green's functions of scalar particles. Simple, explicit algebraic expressions are constructed for the scalar Green's functions of isospin-1/2 and isospin-1 particles in the self-dual field of a configuration of n pseudoparticles described by 5n arbitrary parameters

  7. Propagation calculation for reactor cases

    Energy Technology Data Exchange (ETDEWEB)

    Yang Yanhua [School of Power and Energy Engineering, Shanghai Jiao Tong Univ., Shanghai (China); Moriyama, K.; Maruyama, Y.; Nakamura, H.; Hashimoto, K. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2000-11-01

    The propagation of steam explosion for real reactor geometry and conditions are investigated by using the computer code JASMINE-pro. The ex-vessel steam explosion is considered, which is described as follow: during the accident of reactor core meltdown, the molten core melts a hole at the bottom of reactor vessel and causes the higher temperature core fuel being leaked into the water pool below reactor vessel. During the melt-water mixing interaction process, the high temperature melt evaporates the cool water at an extreme high rate and might induce a steam explosion. A steam explosion could experience first the premixing phase and then the propagation explosion phase. For a propagation calculation, we should know the information about the initial fragmentation time, the total melt mass, premixing region size, initial void fraction and distribution of the melt volume fraction, and so on. All the initial conditions used in this calculation are based on analyses from some simple assumptions and the observation from the experiments. The results show that the most important parameter for the initial condition of this phase is the total mass and its initial distribution. This gives the requirement for a premixing calculation. On the other hand, for higher melt volume fraction case, the fragmentation is strong so that the local pressure can exceed over the EOS maximum pressure of the code, which lead to the incorrect calculation or divergence of the calculation. (Suetake, M.)

  8. Propagating separable equalities in an MDD store

    DEFF Research Database (Denmark)

    Hadzic, Tarik; Hooker, John N.; Tiedemann, Peter

    2008-01-01

    We present a propagator that achieves MDD consistency for a separable equality over an MDD (multivalued decision diagram) store in pseudo-polynomial time. We integrate the propagator into a constraint solver based on an MDD store introduced in [1]. Our experiments show that the new propagator pro...... provides substantial computational advantage over propagation of two inequality constraints, and that the advantage increases when the maximum width of the MDD store increases....

  9. Orotidine-5'-monophosphate decarboxylase catalysis: Kinetic isotope effects and the state of hybridization of a bound transition-state analogue

    Energy Technology Data Exchange (ETDEWEB)

    Acheson, S.A.; Bell, J.B.; Jones, M.E.; Wolfenden, R. (Univ. of North Carolina School of Medicine, Chapel Hill (USA))

    1990-04-03

    The enzymatic decarboxylation of orotidine 5'-monophosphate may proceed by an addition-elimination mechanism involving a covalently bound intermediate or by elimination of CO2 to generate a nitrogen ylide. In an attempt to distinguish between these two alternatives, 1-(phosphoribosyl)barbituric acid was synthesized with 13C at the 5-position. Interaction of this potential transition-state analogue inhibitor with yeast orotidine-5'-monophosphate decarboxylase resulted in a small (0.6 ppm) downfield displacement of the C-5 resonance, indicating no rehybridization of the kind that might have been expected to accompany 5,6-addition of an enzyme nucleophile. When the substrate orotidine 5'-monophosphate was synthesized with deuterium at C-5, no significant change in kcat (H/D = 0.99 +/- 0.06) or kcat/KM (H/D = 1.00 +/- 0.06) was found to result, suggesting that C-5 does not undergo significant changes in geometry before or during the step that determines the rate of the catalytic process. These results are consistent with a nitrogen ylide mechanism and offer no support for the intervention of covalently bound intermediates in the catalytic process.

  10. Experimental and Theoretical Studies of the F + H–F Transition-State Region by Photodetachment of [F–H–F] -

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Gao-Lei [Physical; Wang, Xue-Bin [Physical; McCoy, Anne B. [Department; Borden, Weston Thatcher [Department

    2017-10-05

    The transition-state (TS) region of the simplest heavy-light-heavy type of reaction, F• + H-F F-H + F•, is investigated in this work by a joint experimental and theoretical approach. Photodetaching the bifluride anion, [F…H…F]–, generates a negative ion photoelectron (NIPE) spectrum with three partially resolved bands in the electron binding energy (eBE) range of 5.4 – 7.0 eV. These bands correspond to the transition from the ground state of the anion to the electronic ground state of [F-H-F]• neutral, with associated vibrational excitations. The significant increase of eBE of the bifluride anion, relative to that of F-, reflects a hydrogen bond energy between F- and HF of 46 kcal/mol. Theoretical modeling reveals that the antisymmetric motion of H between the two F atoms, near the TS on the neutral [F-H-F]• surface, dominates the observed three bands, while the F-H-F bending, F—F symmetric stretching modes, and the couplings between them is calculated to account for the breadth of the observed spectrum. From the NIPE spectrum, a lower limit on the activation enthalpy for F• + H-F F-H + F can be estimated to be H‡ = 12 ± 2 kcal/mol, a value below that of H‡ = 14.9 kcal/mol, given by our G4 calculations.

  11. Communication: Photodissociation of CH3CHO at 308 nm: Observation of H-roaming, CH3-roaming, and transition state pathways together along the ground state surface

    Science.gov (United States)

    Li, Hou-Kuan; Tsai, Po-Yu; Hung, Kai-Chan; Kasai, Toshio; Lin, King-Chuen

    2015-01-01

    Following photodissociation of acetaldehyde (CH3CHO) at 308 nm, the CO(v = 1-4) fragment is acquired using time-resolved Fourier-transform infrared emission spectroscopy. The CO(v = 1) rotational distribution shows a bimodal feature; the low- and high-J components result from H-roaming around CH3CO core and CH3-roaming around CHO radical, respectively, in consistency with a recent assignment by Kable and co-workers (Lee et al., Chem. Sci. 5, 4633 (2014)). The H-roaming pathway disappears at the CO(v ≥ 2) states, because of insufficient available energy following bond-breaking of H + CH3CO. By analyzing the CH4 emission spectrum, we obtained a bimodal vibrational distribution; the low-energy component is ascribed to the transition state (TS) pathway, consistent with prediction by quasiclassical trajectory calculations, while the high-energy component results from H- and CH3-roamings. A branching fraction of H-roaming/CH3-roaming/TS contribution is evaluated to be (8% ± 3%)/(68% ± 10%)/(25% ± 5%), in which the TS pathway was observed for the first time. The three pathways proceed concomitantly along the electronic ground state surface.

  12. Fast Heat Pulse Propagation by Turbulence Spreading

    DEFF Research Database (Denmark)

    Naulin, Volker; Juul Rasmussen, Jens; Mantica, Paola

    2009-01-01

    The propagation of a cold pulse initiated by edge cooling in JET is compared to propagation of the heat wave originating from a modulation of the heating source roughly at mid radius. It is found that the propagation of the cold pulse is by far faster than what could be predicted on the basis of ...

  13. Semiclassical propagator of the Wigner function.

    Science.gov (United States)

    Dittrich, Thomas; Viviescas, Carlos; Sandoval, Luis

    2006-02-24

    Propagation of the Wigner function is studied on two levels of semiclassical propagation: one based on the Van Vleck propagator, the other on phase-space path integration. Leading quantum corrections to the classical Liouville propagator take the form of a time-dependent quantum spot. Its oscillatory structure depends on whether the underlying classical flow is elliptic or hyperbolic. It can be interpreted as the result of interference of a pair of classical trajectories, indicating how quantum coherences are to be propagated semiclassically in phase space. The phase-space path-integral approach allows for a finer resolution of the quantum spot in terms of Airy functions.

  14. The propagator of quantum gravity in minisuperspace

    International Nuclear Information System (INIS)

    Louko, J.

    1985-04-01

    We study the quantum gravitational propagation amplitude between two spacelike three-surfaces in minisuperspaces where the supermomentum constraints are identically satisfied. We derive a well-defined path integral formula for the propagator and show that the propagator is an inverse of the canonical Hamiltonian operator. In an exactly solvable deSitter minisuperspace model the propagator is found to obey semi-classically correct boundary conditions. We discuss the implications for the full theory and suggest an approach to unravelling the physical meaning of the propagator. (orig.)

  15. Tropospheric radiowave propagation beyond the horizon

    CERN Document Server

    Du Castel, François

    1966-01-01

    Tropospheric Radiowave Propagation Beyond the Horizon deals with developments concerning the tropospheric propagation of ultra-short radio waves beyond the horizon, with emphasis on the relationship between the theoretical and the experimental. Topics covered include the general conditions of propagation in the troposphere; general characteristics of propagation beyond the horizon; and attenuation in propagation. This volume is comprised of six chapters and begins with a brief historical look at the various stages that have brought the technique of transhorizon links to its state of developmen

  16. Light propagation in linear optical media

    CERN Document Server

    Gillen, Glen D; Guha, Shekhar

    2013-01-01

    Light Propagation in Linear Optical Media describes light propagation in linear media by expanding on diffraction theories beyond what is available in classic optics books. In one volume, this book combines the treatment of light propagation through various media, interfaces, and apertures using scalar and vector diffraction theories. After covering the fundamentals of light and physical optics, the authors discuss light traveling within an anisotropic crystal and present mathematical models for light propagation across planar boundaries between different media. They describe the propagation o

  17. Radio wave propagation and parabolic equation modeling

    CERN Document Server

    Apaydin, Gokhan

    2018-01-01

    A thorough understanding of electromagnetic wave propagation is fundamental to the development of sophisticated communication and detection technologies. The powerful numerical methods described in this book represent a major step forward in our ability to accurately model electromagnetic wave propagation in order to establish and maintain reliable communication links, to detect targets in radar systems, and to maintain robust mobile phone and broadcasting networks. The first new book on guided wave propagation modeling and simulation to appear in nearly two decades, Radio Wave Propagation and Parabolic Equation Modeling addresses the fundamentals of electromagnetic wave propagation generally, with a specific focus on radio wave propagation through various media. The authors explore an array of new applications, and detail various v rtual electromagnetic tools for solving several frequent electromagnetic propagation problems. All of the methods described are presented within the context of real-world scenari...

  18. Propagation phenomena in real world networks

    CERN Document Server

    Fay, Damien; Gabryś, Bogdan

    2015-01-01

    Propagation, which looks at spreading in complex networks, can be seen from many viewpoints; it is undesirable, or desirable, controllable, the mechanisms generating that propagation can be the topic of interest, but in the end all depends on the setting. This book covers leading research on a wide spectrum of propagation phenomenon and the techniques currently used in its modelling, prediction, analysis and control. Fourteen papers range over topics including epidemic models, models for trust inference, coverage strategies for networks, vehicle flow propagation, bio-inspired routing algorithms, P2P botnet attacks and defences, fault propagation in gene-cellular networks, malware propagation for mobile networks, information propagation in crisis situations, financial contagion in interbank networks, and finally how to maximize the spread of influence in social networks. The compendium will be of interest to researchers, those working in social networking, communications and finance and is aimed at providin...

  19. Wave Propagation in Bimodular Geomaterials

    Science.gov (United States)

    Kuznetsova, Maria; Pasternak, Elena; Dyskin, Arcady; Pelinovsky, Efim

    2016-04-01

    Observations and laboratory experiments show that fragmented or layered geomaterials have the mechanical response dependent on the sign of the load. The most adequate model accounting for this effect is the theory of bimodular (bilinear) elasticity - a hyperelastic model with different elastic moduli for tension and compression. For most of geo- and structural materials (cohesionless soils, rocks, concrete, etc.) the difference between elastic moduli is such that their modulus in compression is considerably higher than that in tension. This feature has a profound effect on oscillations [1]; however, its effect on wave propagation has not been comprehensively investigated. It is believed that incorporation of bilinear elastic constitutive equations within theory of wave dynamics will bring a deeper insight to the study of mechanical behaviour of many geomaterials. The aim of this paper is to construct a mathematical model and develop analytical methods and numerical algorithms for analysing wave propagation in bimodular materials. Geophysical and exploration applications and applications in structural engineering are envisaged. The FEM modelling of wave propagation in a 1D semi-infinite bimodular material has been performed with the use of Marlow potential [2]. In the case of the initial load expressed by a harmonic pulse loading strong dependence on the pulse sign is observed: when tension is applied before compression, the phenomenon of disappearance of negative (compressive) strains takes place. References 1. Dyskin, A., Pasternak, E., & Pelinovsky, E. (2012). Periodic motions and resonances of impact oscillators. Journal of Sound and Vibration, 331(12), 2856-2873. 2. Marlow, R. S. (2008). A Second-Invariant Extension of the Marlow Model: Representing Tension and Compression Data Exactly. In ABAQUS Users' Conference.

  20. Multispecimen fatigue crack propagation testing

    International Nuclear Information System (INIS)

    Ermi, A.M.; Bauer, R.E.; Chin, B.A.; Straalsund, J.L.

    1981-01-01

    Chains of miniature center-cracked-tension specimens were tested on a conventional testing machine and on a prototypic in-reactor fatigue machine as part of the fusion reactor materials alloy development program. Annealed and 20 percent cold-worked 316 stainless steel specimens were cycled under various conditions of temperature, frequency, stress ratio and chain length. Crack growth rates determined from multispecimen visual measurements and from an electrical potential technique were consistent with those obtained by conventional test methods. Results demonstrate that multispecimen chain testing is a valid method of obtaining fatigue crack propagation information for alloy development. 8 refs

  1. Radio Propagation into Modern Buildings

    DEFF Research Database (Denmark)

    Rodriguez Larrad, Ignacio; Nguyen, Huan Cong; Jørgensen, Niels T.K.

    2014-01-01

    Energy-efficient buildings are gaining momentum in order to comply with the new energy regulations. Especially in northern cold countries, thick reinforced walls and energy-efficient windows composed of several layers of glass plus metal coating are becoming the de facto elements in modern building...... constructions. These materials are used in favor of achieving a proper level of thermal isolation, but it has been noticed that they can impact heavily on radio signal propagation. This paper presents a measurement-based analysis of the outdoor-to-indoor attenuation experienced in several modern constructions...

  2. Fast imaging of streamer propagation

    International Nuclear Information System (INIS)

    Veldhuizen, E.M. van; Baede, A.H.F.M.; Hayashi, D.; Rutgers, W.R.

    2001-01-01

    Recently measurement methods are becoming available to study the corona discharge in more detail. One of the most promising methods is laser-induced fluorescence to determine radical density. Recent improvements in CCD cameras makes it now possible to improve measurements of the discharge structure to a resolution of 1 ns in time and 10 μm in space. This paper shows the first results of the spontaneous emission of a point-to-plane corona discharge in air using such a camera. It clearly indicates that the 2-D approach for streamer propagation under these conditions is insufficient

  3. Fast imaging of streamer propagation

    Energy Technology Data Exchange (ETDEWEB)

    Veldhuizen, E.M. van; Baede, A.H.F.M.; Hayashi, D.; Rutgers, W.R. [Eindhoven Univ. of Technology (Netherlands). Dept. of Applied Physics

    2001-07-01

    Recently measurement methods are becoming available to study the corona discharge in more detail. One of the most promising methods is laser-induced fluorescence to determine radical density. Recent improvements in CCD cameras makes it now possible to improve measurements of the discharge structure to a resolution of 1 ns in time and 10 {mu}m in space. This paper shows the first results of the spontaneous emission of a point-to-plane corona discharge in air using such a camera. It clearly indicates that the 2-D approach for streamer propagation under these conditions is insufficient.

  4. Modification Propagation in Complex Networks

    Science.gov (United States)

    Mouronte, Mary Luz; Vargas, María Luisa; Moyano, Luis Gregorio; Algarra, Francisco Javier García; Del Pozo, Luis Salvador

    To keep up with rapidly changing conditions, business systems and their associated networks are growing increasingly intricate as never before. By doing this, network management and operation costs not only rise, but are difficult even to measure. This fact must be regarded as a major constraint to system optimization initiatives, as well as a setback to derived economic benefits. In this work we introduce a simple model in order to estimate the relative cost associated to modification propagation in complex architectures. Our model can be used to anticipate costs caused by network evolution, as well as for planning and evaluating future architecture development while providing benefit optimization.

  5. Quantum Chemical Investigation of the Transition States and Intermediates for the Reaction of the Nitrosonium Ion with the Pentaammineazidocobalt(III) Ion.

    Science.gov (United States)

    Rotzinger, François P

    2016-12-19

    The water exchange reaction on Co(NH 3 ) 5 OH 2 3+ was investigated with various density functionals and basis sets. A Gibbs activation energy (ΔG ⧧ ) agreeing with experiment was obtained with the long-range-corrected functionals ωB97X-D3 and LC-BOP-LRD, SMD hydration, and modified Karlsruhe def2-TZVP basis sets. This computational technique was then applied to the reaction of NO + with Co(NH 3 ) 5 N 3 2+ . All of the possible pathways were investigated, NO + attack at the terminal N of Co(NH 3 ) 5 N 3 2+ via the E and the Z isomers of the transition states, and NO + attack at the bound N of azide, also via both isomers. The most favorable pathway proceeds via the attack at the bound N via the Z isomer. This leads to the intermediate with an oxatetrazole ligand bound to Co(III) at the N in the 3-position, Co(NH 3 ) 5 (cycl-N 4 O) 3+ , which undergoes N 2 elimination to yield the Co(NH 3 ) 5 N 2 O 3+ intermediate. The subsequent substitution of N 2 O by water follows the I d mechanism with retention of the configuration. No evidence for the existence of the square-pyramidal pentacoordinated intermediate Co(NH 3 ) 5 3+ was found. All of the investigated intermediates, Co(NH 3 ) 5 N 2 3+ , Co(NH 3 ) 5 [E-N(N 2 )(NO)] 3+ , Co(NH 3 ) 5 (E-ON 4 ) 3+ , Co(NH 3 ) 5 ON 2 3+ , Co(NH 3 ) 5 (cycl-N 4 O) 3+ , and Co(NH 3 ) 5 N 2 O 3+ , exhibit short lifetimes of less than ∼60 μs and react via the I d mechanism.

  6. Affinity improvement of a therapeutic antibody by structure-based computational design: generation of electrostatic interactions in the transition state stabilizes the antibody-antigen complex.

    Directory of Open Access Journals (Sweden)

    Masato Kiyoshi

    Full Text Available The optimization of antibodies is a desirable goal towards the development of better therapeutic strategies. The antibody 11K2 was previously developed as a therapeutic tool for inflammatory diseases, and displays very high affinity (4.6 pM for its antigen the chemokine MCP-1 (monocyte chemo-attractant protein-1. We have employed a virtual library of mutations of 11K2 to identify antibody variants of potentially higher affinity, and to establish benchmarks in the engineering of a mature therapeutic antibody. The most promising candidates identified in the virtual screening were examined by surface plasmon resonance to validate the computational predictions, and to characterize their binding affinity and key thermodynamic properties in detail. Only mutations in the light-chain of the antibody are effective at enhancing its affinity for the antigen in vitro, suggesting that the interaction surface of the heavy-chain (dominated by the hot-spot residue Phe101 is not amenable to optimization. The single-mutation with the highest affinity is L-N31R (4.6-fold higher affinity than wild-type antibody. Importantly, all the single-mutations showing increase affinity incorporate a charged residue (Arg, Asp, or Glu. The characterization of the relevant thermodynamic parameters clarifies the energetic mechanism. Essentially, the formation of new electrostatic interactions early in the binding reaction coordinate (transition state or earlier benefits the durability of the antibody-antigen complex. The combination of in silico calculations and thermodynamic analysis is an effective strategy to improve the affinity of a matured therapeutic antibody.

  7. Genetic conservation and paddlefish propagation

    Science.gov (United States)

    Sloss, Brian L.; Klumb, Robert A.; Heist, Edward J.

    2009-01-01

    The conservation of genetic diversity of our natural resources is overwhelmingly one of the central foci of 21st century management practices. Three recommendations related to the conservation of paddlefish Polyodon spathula genetic diversity are to (1) identify genetic diversity at both nuclear and mitochondrial DNA loci using a suggested list of 20 sampling locations, (2) use genetic diversity estimates to develop genetic management units, and (3) identify broodstock sources to minimize effects of supplemental stocking on the genetic integrity of native paddlefish populations. We review previous genetic work on paddlefish and described key principles and concepts associated with maintaining genetic diversity within and among paddlefish populations and also present a genetic case study of current paddlefish propagation at the U.S. Fish and Wildlife Service Gavins Point National Fish Hatchery. This study confirmed that three potential sources of broodfish were genetically indistinguishable at the loci examined, allowing the management agencies cooperating on this program flexibility in sampling gametes. This study also showed significant bias in the hatchery occurred in terms of male reproductive contribution, which resulted in a shift in the genetic diversity of progeny compared to the broodfish. This shift was shown to result from differential male contributions, partially attributed to the mode of egg fertilization. Genetic insights enable implementation of a paddlefish propagation program within an adaptive management strategy that conserves inherent genetic diversity while achieving demographic goals.

  8. Quantum propagation across cosmological singularities

    Science.gov (United States)

    Gielen, Steffen; Turok, Neil

    2017-05-01

    The initial singularity is the most troubling feature of the standard cosmology, which quantum effects are hoped to resolve. In this paper, we study quantum cosmology with conformal (Weyl) invariant matter. We show that it is natural to extend the scale factor to negative values, allowing a large, collapsing universe to evolve across a quantum "bounce" into an expanding universe like ours. We compute the Feynman propagator for Friedmann-Robertson-Walker backgrounds exactly, identifying curious pathologies in the case of curved (open or closed) universes. We then include anisotropies, fixing the operator ordering of the quantum Hamiltonian by imposing covariance under field redefinitions and again finding exact solutions. We show how complex classical solutions allow one to circumvent the singularity while maintaining the validity of the semiclassical approximation. The simplest isotropic universes sit on a critical boundary, beyond which there is qualitatively different behavior, with potential for instability. Additional scalars improve the theory's stability. Finally, we study the semiclassical propagation of inhomogeneous perturbations about the flat, isotropic case, at linear and nonlinear order, showing that, at least at this level, there is no particle production across the bounce. These results form the basis for a promising new approach to quantum cosmology and the resolution of the big bang singularity.

  9. Simplified propagation of standard uncertainties

    International Nuclear Information System (INIS)

    Shull, A.H.

    1997-01-01

    An essential part of any measurement control program is adequate knowledge of the uncertainties of the measurement system standards. Only with an estimate of the standards'' uncertainties can one determine if the standard is adequate for its intended use or can one calculate the total uncertainty of the measurement process. Purchased standards usually have estimates of uncertainty on their certificates. However, when standards are prepared and characterized by a laboratory, variance propagation is required to estimate the uncertainty of the standard. Traditional variance propagation typically involves tedious use of partial derivatives, unfriendly software and the availability of statistical expertise. As a result, the uncertainty of prepared standards is often not determined or determined incorrectly. For situations meeting stated assumptions, easier shortcut methods of estimation are now available which eliminate the need for partial derivatives and require only a spreadsheet or calculator. A system of simplifying the calculations by dividing into subgroups of absolute and relative uncertainties is utilized. These methods also incorporate the International Standards Organization (ISO) concepts for combining systematic and random uncertainties as published in their Guide to the Expression of Measurement Uncertainty. Details of the simplified methods and examples of their use are included in the paper

  10. Uncertainty propagation in nuclear forensics

    International Nuclear Information System (INIS)

    Pommé, S.; Jerome, S.M.; Venchiarutti, C.

    2014-01-01

    Uncertainty propagation formulae are presented for age dating in support of nuclear forensics. The age of radioactive material in this context refers to the time elapsed since a particular radionuclide was chemically separated from its decay product(s). The decay of the parent radionuclide and ingrowth of the daughter nuclide are governed by statistical decay laws. Mathematical equations allow calculation of the age of specific nuclear material through the atom ratio between parent and daughter nuclides, or through the activity ratio provided that the daughter nuclide is also unstable. The derivation of the uncertainty formulae of the age may present some difficulty to the user community and so the exact solutions, some approximations, a graphical representation and their interpretation are presented in this work. Typical nuclides of interest are actinides in the context of non-proliferation commitments. The uncertainty analysis is applied to a set of important parent–daughter pairs and the need for more precise half-life data is examined. - Highlights: • Uncertainty propagation formulae for age dating with nuclear chronometers. • Applied to parent–daughter pairs used in nuclear forensics. • Investigated need for better half-life data

  11. A pseudo-spectral method for the simulation of poro-elastic seismic wave propagation in 2D polar coordinates using domain decomposition

    Energy Technology Data Exchange (ETDEWEB)

    Sidler, Rolf, E-mail: rsidler@gmail.com [Center for Research of the Terrestrial Environment, University of Lausanne, CH-1015 Lausanne (Switzerland); Carcione, José M. [Istituto Nazionale di Oceanografia e di Geofisica Sperimentale (OGS), Borgo Grotta Gigante 42c, 34010 Sgonico, Trieste (Italy); Holliger, Klaus [Center for Research of the Terrestrial Environment, University of Lausanne, CH-1015 Lausanne (Switzerland)

    2013-02-15

    We present a novel numerical approach for the comprehensive, flexible, and accurate simulation of poro-elastic wave propagation in 2D polar coordinates. An important application of this method and its extensions will be the modeling of complex seismic wave phenomena in fluid-filled boreholes, which represents a major, and as of yet largely unresolved, computational problem in exploration geophysics. In view of this, we consider a numerical mesh, which can be arbitrarily heterogeneous, consisting of two or more concentric rings representing the fluid in the center and the surrounding porous medium. The spatial discretization is based on a Chebyshev expansion in the radial direction and a Fourier expansion in the azimuthal direction and a Runge–Kutta integration scheme for the time evolution. A domain decomposition method is used to match the fluid–solid boundary conditions based on the method of characteristics. This multi-domain approach allows for significant reductions of the number of grid points in the azimuthal direction for the inner grid domain and thus for corresponding increases of the time step and enhancements of computational efficiency. The viability and accuracy of the proposed method has been rigorously tested and verified through comparisons with analytical solutions as well as with the results obtained with a corresponding, previously published, and independently benchmarked solution for 2D Cartesian coordinates. Finally, the proposed numerical solution also satisfies the reciprocity theorem, which indicates that the inherent singularity associated with the origin of the polar coordinate system is adequately handled.

  12. Propagation engineering in radio links design

    CERN Document Server

    Ghasemi, Abdollah; Ghasemi, Farshid

    2013-01-01

    Propagation Engineering in Radio Link Design covers the basic principles of radiowaves propagation in a practical manner.  This fundamental understanding enables the readers to design radio links efficiently. This book elaborates on new achievements as well as recently developed propagation models.  This is in addition to a comprehensive overview of fundamentals of propagation in various scenarios. It examines theoretical calculations, approaches and applied procedures needed for radio links design. The authors study and analysis of the main propagation phenomena and its mechanisms based on the recommendations of International Telecommunications Union, (ITU). The book has been organized in 9 chapters and examines the role of antennas and passive reflectors in radio services, propagation mechanisms related to radar, satellite, short distance, broadcasting and trans-horizon radio links, with two chapters devoted to radio noise and main  parameters of radio link design. The book presents some 278 illustration...

  13. Acoustic energy propagation around railways

    Science.gov (United States)

    Cizkova, Petra

    2017-09-01

    The article deals with the issues of acoustic energy propagation around railways. The research subject was noise emission spreading into the surroundings during the passage of trains over a directly travelled steel bridge construction. Noise emissions were measured using direct measurements in the field. The measurements were performed in two measurement profiles. The noise exposures A LAE measured near the steel bridge construction were compared against the noise exposures A LAE captured on an open track. From the difference of these data, the noise level of the steel bridge structure was determined. Part of the research was to evaluate the effect of the reconstruction of the railway track superstructure on the acoustic situation in the given section of the railway track. The article describes the methodology of measurements, including the processing and evaluation of measured data. The article points out the noise levels of the steel bridge construction and assesses changes in the acoustic situation after the reconstruction.

  14. Pulse Propagation on close conductors

    CERN Document Server

    Dieckmann, A

    2001-01-01

    The propagation and reflection of arbitrarily shaped pulses on non-dispersive parallel conductors of finite length with user defined cross section is simulated employing the discretized telegraph equation. The geometry of the system of conductors and the presence of dielectric material determine the capacities and inductances that enter the calculation. The values of these parameters are found using an iterative Laplace equation solving procedure and confirmed for certain calculable geometries including the line charge inside a box. The evolving pulses and the resulting crosstalk can be plotted at any instant and - in the Mathematica notebook version of this report - be looked at in an animation. As an example a differential pair of microstrips as used in the ATLAS vertex detector is analysed.

  15. IBEX - annular beam propagation experiment

    International Nuclear Information System (INIS)

    Mazarakis, M.G.; Miller, R.B.; Shope, S.L.; Poukey, J.W.; Ramirez, J.J.; Ekdahl, C.A.; Adler, R.J.

    1983-01-01

    IBEX is a 4-MV, 100-kA, 20-ns cylindrical isolated Blumlein accelerator. In the experiments reported here, the accelerator is fitted with a specially designed foilless diode which is completely immersed in a uniform magnetic field. Several diode geometries have been studied as a function of magnetic field strength. The beam propagates a distance of 50 cm (approx. 10 cyclotron wavelengths) in vacuum before either striking a beam stop or being extracted through a thin foil. The extracted beam was successfully transported 60 cm downstream into a drift pipe filled either with 80 or 640 torr air. The main objectives of this experiment were to establish the proper parameters for the most quiescent 4 MV, 20 to 40 kA annular beam, and to compare the results with available theory and numerical code simulations

  16. Front propagation in flipping processes

    International Nuclear Information System (INIS)

    Antal, T; Ben-Avraham, D; Ben-Naim, E; Krapivsky, P L

    2008-01-01

    We study a directed flipping process that underlies the performance of the random edge simplex algorithm. In this stochastic process, which takes place on a one-dimensional lattice whose sites may be either occupied or vacant, occupied sites become vacant at a constant rate and simultaneously cause all sites to the right to change their state. This random process exhibits rich phenomenology. First, there is a front, defined by the position of the leftmost occupied site, that propagates at a nontrivial velocity. Second, the front involves a depletion zone with an excess of vacant sites. The total excess Δ k increases logarithmically, Δ k ≅ ln k, with the distance k from the front. Third, the front exhibits ageing-young fronts are vigorous but old fronts are sluggish. We investigate these phenomena using a quasi-static approximation, direct solutions of small systems and numerical simulations

  17. Nonlinear operators and their propagators

    International Nuclear Information System (INIS)

    Schwartz, C.

    1997-01-01

    Mathematical physicists are familiar with a large set of tools designed for dealing with linear operators, which are so common in both the classical and quantum theories; but many of those tools are useless with nonlinear equations of motion. In this work a general algebra and calculus is developed for working with nonlinear operators: The basic new tool being the open-quotes slash product,close quotes defined by A(1+εB) =A+εA/B+O(ε 2 ). For a generic time development equation, the propagator is constructed and then there follows the formal version of time dependent perturbation theory, in remarkable similarity to the linear situation. A nonperturbative approximation scheme capable of producing high accuracy computations, previously developed for linear operators, is shown to be applicable as well in the nonlinear domain. A number of auxiliary mathematical properties and examples are given. copyright 1997 American Institute of Physics

  18. Rapid Vegetative Propagation Method for Carob

    OpenAIRE

    Hamide GUBBUK; Esma GUNES; Tomas AYALA-SILVA; Sezai ERCISLI

    2011-01-01

    Most of fruit species are propagated by vegetative methods such as budding, grafting, cutting, suckering, layering etc. to avoid heterozygocity. Carob trees (Ceratonia siliqua L.) are of highly economical value and are among the most difficult to propagate fruit species. In the study, air-layering propagation method was investigated first time to compare wild and cultivated (�Sisam�) carob types. In the experiment, one year old carob limbs were air-layered on coco peat medium by wrapping with...

  19. Aspects of HF radio propagation

    Directory of Open Access Journals (Sweden)

    Stephane Saillant

    2009-06-01

    Full Text Available

    radio systems. From the point of view Working Group 2 of the COST 296 Action, interest lies with effects associated

    with propagation via the ionosphere of signals within the HF band. Several aspects are covered in this paper:

    a The directions of arrival and times of flight of signals received over a path oriented along the trough have

    been examined and several types of propagation effects identified. Of particular note, combining the HF observations

    with satellite measurements has identified the presence of irregularities within the floor of the trough that

    result in propagation displaced from the great circle direction. An understanding of the propagation effects that

    result in deviations of the signal path from the great circle direction are of particular relevance to the operation

    of HF radiolocation systems.

    b Inclusion of the results from the above mentioned measurements into a propagation model of the northerly

    ionosphere (i.e. those regions of the ionosphere located poleward of, and including, the mid-latitude trough

    and the use of this model to predict the coverage expected from transmitters where the signals impinge on the

    northerly ionosphere

  20. Neural network construction via back-propagation

    International Nuclear Information System (INIS)

    Burwick, T.T.

    1994-06-01

    A method is presented that combines back-propagation with multi-layer neural network construction. Back-propagation is used not only to adjust the weights but also the signal functions. Going from one network to an equivalent one that has additional linear units, the non-linearity of these units and thus their effective presence is then introduced via back-propagation (weight-splitting). The back-propagated error causes the network to include new units in order to minimize the error function. We also show how this formalism allows to escape local minima

  1. Terrestrial propagation of long electromagnetic waves

    CERN Document Server

    Galejs, Janis; Fock, V A

    2013-01-01

    Terrestrial Propagation of Long Electromagnetic Waves deals with the propagation of long electromagnetic waves confined principally to the shell between the earth and the ionosphere, known as the terrestrial waveguide. The discussion is limited to steady-state solutions in a waveguide that is uniform in the direction of propagation. Wave propagation is characterized almost exclusively by mode theory. The mathematics are developed only for sources at the ground surface or within the waveguide, including artificial sources as well as lightning discharges. This volume is comprised of nine chapte

  2. ACTS Propagation Measurements in Maryland and Virginia

    Science.gov (United States)

    Dissanayake, Asoka; Lin, Kuan-Ting

    1996-01-01

    Rapid growth in new satellite services incorporating very small aperture terminals (VSAT) and ultra small aperture terminals (USAT) is expected in the coming years. Small size terminals allow for widespread use of satellite services in small business and domestic applications. Due to congestion of lower frequency bands such as C and Ku, most of these services will use Ka-band (2/20 GHz) frequencies. Propagation impairments produced by the troposphere is a limiting factor for the effective use of the 20/30 GHz band and the use of smaller Earth terminals makes it difficult to provide sufficient link margins for propagation related outages. In this context, reliable prediction of propagation impairments for low margin systems becomes important. Due to the complexity of propagation phenomena propagation modeling is mainly attempted on an empirical basis. As such, the availability of reliable measured data that extend to probability levels well in excess of the traditional limit of 1 percent is of great importance in the development, validation, and refinement of propagation models. The beacon payload on the Advanced Communications Technology Satellite (ACTS) together with the propagation measurement terminals developed under the NASA ACTS propagation program provide an excellent opportunity to collect such data on a long-term basis. This paper presents the results of ACTS propagation measurements conducted in the Washington, DC metropolitan area by COMSAT Laboratories.

  3. Fatigue crack propagation behavior under creep conditions

    International Nuclear Information System (INIS)

    Ohji, Kiyotsugu; Kubo, Shiro

    1991-01-01

    The crack propagation behavior of the SUS 304 stainless steel under creep-fatigue conditions was reviewed. Cracks propagated either in purely time-dependent mode or in purely cycle-dependent mode, depending on loading conditions. The time-dependent crack propagation rate was correlated with modified J-integral J * and the cycle-dependent crack propagation rate was correlated with J-integral range ΔJ f . Threshold was observed in the cycle-dependent crack propagation, and below this threshold the time-dependent crack propagation appeared. The crack propagation rates were uniquely characterized by taking the effective values of J * and ΔJ f , when crack closure was observed. Change in crack propagation mode occurred reversibly and was predicted by the competitive damage model. The threshold disappeared and the cycle-dependent crack propagation continued in a subthreshold region under variable amplitude conditions, where the threshold was interposed between the maximum and minimum ΔJ f . (orig.)

  4. Understanding the Catalytic Mechanism and the Nature of the Transition State of an Attractive Drug-Target Enzyme (Shikimate Kinase) by Quantum Mechanical/Molecular Mechanical (QM/MM) Studies.

    Science.gov (United States)

    Yao, Jianzhuang; Wang, Xia; Luo, Haixia; Gu, Pengfei

    2017-11-16

    Shikimate kinase (SK) is the fifth bacterial enzyme involved in the shikimate pathway for biosynthesis of life-indispensable components, such as aromatic amino acids. The absence of the shikimate pathway in humans makes SK an attractive target for the rational design of drugs aimed at pathogenesis bacteria, such as Mycobacterium tuberculosis and Helicobacter pylori. However, an effective inhibitor of SK (e.g., a transition-state analogue) is still not available on the market due, at least in part, to a lack of knowledge on the catalytic mechanism and the nature of the rate-limiting transition state. Herein, quantum mechanical/molecular mechanical (QM/MM) reaction coordinate, molecular dynamics (MD), and free-energy simulations have been performed to answer these questions. The results presented herein demonstrate that the phosphoryl-transfer process, which is the rate-limiting step of SK-catalyzed phosphorylation of shikimic acid (SKM), is a concerted one-step reaction proceeding through a loose transition state. The computational results agree well with those of experimental studies, specifically NMR results, X-ray crystal structure observation, and activation free-energy barrier. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Content Propagation in Online Social Networks

    NARCIS (Netherlands)

    Blenn, N.

    2014-01-01

    This thesis presents methods and techniques to analyze content propagation within online social networks (OSNs) using a graph theoretical approach. Important factors and different techniques to analyze and describe content propagation, starting from the smallest entity in a network, representing a

  6. Topology optimization of wave-propagation problems

    DEFF Research Database (Denmark)

    Jensen, Jakob Søndergaard; Sigmund, Ole

    2006-01-01

    Topology optimization is demonstrated as a useful tool for systematic design of wave-propagation problems. We illustrate the applicability of the method for optical, acoustic and elastic devices and structures.......Topology optimization is demonstrated as a useful tool for systematic design of wave-propagation problems. We illustrate the applicability of the method for optical, acoustic and elastic devices and structures....

  7. Propagation of microwaves in pulsar magnetospheres

    Energy Technology Data Exchange (ETDEWEB)

    Bodo, G; Ferrari, A [Turin Univ. (Italy). Ist. di Fisica Generale; Consiglio Nazionale delle Ricerche, Turin (Italy). Lab. di Cosmo-Geofisica); Massaglia, S [Turin Univ. (Italy). Ist. di Fisica Generale; Cambridge Univ. (UK). Inst. of Astronomy)

    1981-12-01

    We discuss the dispersion relation of linearly-polarized waves, propagating along a strong background magnetic field embedded in an electron-positron plasma. The results are then applied to the study of the propagation conditions of coherent curvature radio radiation inside neutron stars magnetospheres, as produced by electric discharges following current pulsar models.

  8. Wave propagation in thermoelastic saturated porous medium

    Indian Academy of Sciences (India)

    the existence and propagation of four waves in the medium. Three of the waves are ... predicted infinite speed for propagation of ther- mal signals. Lord and ..... saturated reservoir rock (North-sea Sandstone) is chosen for the numerical model ...

  9. In vitro propagation of Irvingia gabonensis

    African Journals Online (AJOL)

    GREGO

    2007-04-16

    Apr 16, 2007 ... Full-grown plantlets were obtained and work is in progress on mass propagation. ... subsequent mass propagation to produce seedlings for farmers, and to improve food security and ... Shooting and rooting were observed, and full grown plantlets were obtained. ¼ MS +0.2 mg KIN. +0.1 mg NAA. Rooting ...

  10. Uncertainty Propagation in an Ecosystem Nutrient Budget.

    Science.gov (United States)

    New aspects and advancements in classical uncertainty propagation methods were used to develop a nutrient budget with associated error for a northern Gulf of Mexico coastal embayment. Uncertainty was calculated for budget terms by propagating the standard error and degrees of fr...

  11. Canada Basin Acoustic Propagation Experiment (CANAPE)

    Science.gov (United States)

    2015-09-30

    acoustic communications, acoustic navigation, or acoustic remote sensing of the ocean interior . RELATED PROJECTS The 2015 CANAPE pilot study was a...1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Canada Basin Acoustic Propagation Experiment (CANAPE...ocean structure. Changes in sea ice and the water column affect both acoustic propagation and ambient noise. This implies that what was learned

  12. Propagation testing multi-cell batteries.

    Energy Technology Data Exchange (ETDEWEB)

    Orendorff, Christopher J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lamb, Joshua [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Steele, Leigh Anna Marie [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Spangler, Scott Wilmer [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2014-10-01

    Propagation of single point or single cell failures in multi-cell batteries is a significant concern as batteries increase in scale for a variety of civilian and military applications. This report describes the procedure for testing failure propagation along with some representative test results to highlight the potential outcomes for different battery types and designs.

  13. Diagnostics for the ATA beam propagation experiments

    International Nuclear Information System (INIS)

    Fessenden, T.J.; Atchison, W.L.; Barletta, W.A.

    1981-11-01

    This report contains a discussion of the diagnostics required for the beam propagation experiment to be done with the ATA accelerator. Included are a list of the diagnostics needed; a description of the ATA experimental environment; the status of beam diagnostics available at Livermore including recent developments, and a prioritized list of accelerator and propagation diagnostics under consideration or in various stages of development

  14. Unirradiated cladding rip-propagation tests

    International Nuclear Information System (INIS)

    Hu, W.L.; Hunter, C.W.

    1981-04-01

    The size of cladding rips which develop when a fuel pin fails can affect the subassembly cooling and determine how rapidly fuel escapes from the pin. The object of the Cladding Rip Propagation Test (CRPT) was to quantify the failure development of cladding so that a more realistic fuel pin failure modeling may be performed. The test results for unirradiated 20% CS 316 stainless steel cladding show significantly different rip propagation behavior at different temperatures. At room temperature, the rip growth is stable as the rip extension increases monotonically with the applied deformation. At 500 0 C, the rip propagation becomes unstable after a short period of stable rip propagation. The rapid propagation rate is approximately 200 m/s, and the critical rip length is 9 mm. At test temperatures above 850 0 C, the cladding exhibits very high failure resistances, and failure occurs by multiple cracking at high cladding deformation. 13 figures

  15. Propagation of SLF/ELF electromagnetic waves

    CERN Document Server

    Pan, Weiyan

    2014-01-01

    This book deals with the SLF/ELF wave propagation, an important branch of electromagnetic theory. The SLF/ELF wave propagation theory is well applied in earthquake electromagnetic radiation, submarine communication, thunderstorm detection, and geophysical prospecting and diagnostics. The propagation of SLF/ELF electromagnetic waves is introduced in various media like the earth-ionospheric waveguide, ionospheric plasma, sea water, earth, and the boundary between two different media or the stratified media. Applications in the earthquake electromagnetic radiation and the submarine communications are also addressed. This book is intended for scientists and engineers in the fields of radio propagation and EM theory and applications. Prof. Pan is a professor at China Research Institute of Radiowave Propagation in Qingdao (China). Dr. Li is a professor at Zhejiang University in Hangzhou (China).

  16. In vitro propagation of jojoba.

    Science.gov (United States)

    Llorente, Berta E; Apóstolo, Nancy M

    2013-01-01

    Jojoba (Simmondsia chinensis (Link) Schn.) is a nontraditional crop in arid and semi-arid areas. Vegetative propagation can be achieved by layering, grafting, or rooting semi-hardwood cuttings, but the highest number of possible propagules is limited by the size of the plants and time of the year. Micropropagation is highly recommended strategy for obtaining jojoba elite clones. For culture initiation, single-node explants are cultivated on Murashige and Skoog medium (MS) supplemented with Gamborg's vitamins (B5), 11.1 μM BA (N(6)-benzyl-adenine), 0.5 μM IBA (indole-3-butyric acid), and 1.4 μM GA(3) (gibberellic acid). Internodal and apical cuttings proliferate on MS medium containing B5 vitamins and 4.4 μM BA. Rooting is achieved on MS medium (half strength mineral salt) amended with B5 vitamins and 14.7 μM IBA during 7 days and transferred to develop in auxin-free rooting medium. Plantlets are acclimatized using a graduated humidity regime on soil: peat: perlite (5:1:1) substrate. This micropagation protocol produces large numbers of uniform plants from selected genotypes of jojoba.

  17. Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes.

    Science.gov (United States)

    Mandal, Debasish; Mallick, Dibyendu; Shaik, Sason

    2018-01-16

    This Account outlines interplay of theory and experiment in the quest to identify the reactive-spin-state in chemical reactions that possess a few spin-dependent routes. Metalloenzymes and synthetic models have forged in recent decades an area of increasing appeal, in which oxometal species bring about functionalization of hydrocarbons under mild conditions and via intriguing mechanisms that provide a glimpse of Nature's designs to harness these reactions. Prominent among these are oxoiron(IV) complexes, which are potent H-abstractors. One of the key properties of oxoirons is the presence of close-lying spin-states, which can mediate H-abstractions. As such, these complexes form a fascinating chapter of spin-state chemistry, in which chemical reactivity involves spin-state interchange, so-called two-state reactivity (TSR) and multistate reactivity (MSR). TSR and MSR pose mechanistic challenges. How can one determine the structure of the reactive transition state (TS) and its spin state for these mechanisms? Calculations can do it for us, but the challenge is to find experimental probes. There are, however, no clear kinetic signatures for the reactive-spin-state in such reactions. This is the paucity that our group has been trying to fill for sometime. Hence, it is timely to demonstrate how theory joins experiment in realizing this quest. This Account uses a set of the H-abstraction reactions of 24 synthetic oxoiron(IV) complexes and 11 hydrocarbons, together undergoing H-abstraction reactions with TSR/MSR options, which provide experimentally determined kinetic isotope effect (KIE exp ) data. For this set, we demonstrate that comparing KIE exp results with calculated tunneling-augmented KIE (KIE TC ) data leads to a clear identification of the reactive spin-state during H-abstraction reactions. In addition, generating KIE exp data for a reaction of interest, and comparing these to KIE TC values, provides the mechanistic chemist with a powerful capability to

  18. PROPAGATION OF NEW BLACKBERRY CULTIVARS FOR PRODUCING CERTIFIED PROPAGATION MATERIAL

    Directory of Open Access Journals (Sweden)

    Valentina Isac

    2014-12-01

    Full Text Available The purpose of this research was to study the behaviour of two new Romanian thorn blackberry cultivars DAR 24 and DAR 8 in process of micropropagation, compared with Darrow cultivar usually commercially micropropagated in our laboratory. Due to several drawbacks of the conventional propagation of Rubus, the efficiency of micropropagation was tested in order to obtain high quality planting material and to introduce rapidly these new cultivars in a certification program. Thorn blackberry cultivars DAR 8 and DAR 24 with resistance to winter colds was successfully micropropagated. Blackberry plants were found without virus infection after biological and ELISA tests. Axillary buds from the branches in full growth were used as the initial explants. After four weeks of growth, aseptic cultures was established on MS basal mineral salts, LS vitamins with 0.3 mg/l BAP, 0.1mg/l GA3 and 0.001mg/l NAA. The rate of successfully established cultures was on average 65.11%. Good proliferation of the regenerated shoots was obtained on the same medium composition used for initiation phase, whereas medium MS with mineral salts reduced to ½ and LS vitamins with 0.1 mg/l IBA and 0.1 mg/l GA3 was used in the rooting phase. Dar 24 and Dar 8 cultivars responded by good rates of micropropagation on medium culture B as compared to control Darrow cultivar, even if the obtained shoots length was lower than on medium A. The statistical analysis reveled that the highest MR (20.66 plantlets/explant was obtained for Dar 24. In this case the length of shoots was 1.92 cm. The highest rooting percentages (over 85% were obtained with shoots multiplied on medium B. High quality of rooted plants induced a high percentage of acclimatization of cultivar Dar 8, 86.36% under mist system in green house whereas the percentage of acclimatization of cultivar Dar 24 was lower, 51.85%.

  19. The accuracy of dynamic attitude propagation

    Science.gov (United States)

    Harvie, E.; Chu, D.; Woodard, M.

    1990-01-01

    Propagating attitude by integrating Euler's equation for rigid body motion has long been suggested for the Earth Radiation Budget Satellite (ERBS) but until now has not been implemented. Because of limited Sun visibility, propagation is necessary for yaw determination. With the deterioration of the gyros, dynamic propagation has become more attractive. Angular rates are derived from integrating Euler's equation with a stepsize of 1 second, using torques computed from telemetered control system data. The environmental torque model was quite basic. It included gravity gradient and unshadowed aerodynamic torques. Knowledge of control torques is critical to the accuracy of dynamic modeling. Due to their coarseness and sparsity, control actuator telemetry were smoothed before integration. The dynamic model was incorporated into existing ERBS attitude determination software. Modeled rates were then used for attitude propagation in the standard ERBS fine-attitude algorithm. In spite of the simplicity of the approach, the dynamically propagated attitude matched the attitude propagated with good gyros well for roll and yaw but diverged up to 3 degrees for pitch because of the very low resolution in pitch momentum wheel telemetry. When control anomalies significantly perturb the nominal attitude, the effect of telemetry granularity is reduced and the dynamically propagated attitudes are accurate on all three axes.

  20. Failure propagation tests and analysis at PNC

    International Nuclear Information System (INIS)

    Tanabe, H.; Miyake, O.; Daigo, Y.; Sato, M.

    1984-01-01

    Failure propagation tests have been conducted using the Large Leak Sodium Water Reaction Test Rig (SWAT-1) and the Steam Generator Safety Test Facility (SWAT-3) at PNC in order to establish the safety design of the LMFBR prototype Monju steam generators. Test objectives are to provide data for selecting a design basis leak (DBL), data on the time history of failure propagations, data on the mechanism of the failures, and data on re-use of tubes in the steam generators that have suffered leaks. Eighteen fundamental tests have been performed in an intermediate leak region using the SWAT-1 test rig, and ten failure propagation tests have been conducted in the region from a small leak to a large leak using the SWAT-3 test facility. From the test results it was concluded that a dominant mechanism was tube wastage, and it took more than one minute until each failure propagation occurred. Also, the total leak rate in full sequence simulation tests including a water dump was far less than that of one double-ended-guillotine (DEG) failure. Using such experimental data, a computer code, LEAP (Leak Enlargement and Propagation), has been developed for the purpose of estimating the possible maximum leak rate due to failure propagation. This paper describes the results of the failure propagation tests and the model structure and validation studies of the LEAP code. (author)

  1. Network propagation in the cytoscape cyberinfrastructure.

    Science.gov (United States)

    Carlin, Daniel E; Demchak, Barry; Pratt, Dexter; Sage, Eric; Ideker, Trey

    2017-10-01

    Network propagation is an important and widely used algorithm in systems biology, with applications in protein function prediction, disease gene prioritization, and patient stratification. However, up to this point it has required significant expertise to run. Here we extend the popular network analysis program Cytoscape to perform network propagation as an integrated function. Such integration greatly increases the access to network propagation by putting it in the hands of biologists and linking it to the many other types of network analysis and visualization available through Cytoscape. We demonstrate the power and utility of the algorithm by identifying mutations conferring resistance to Vemurafenib.

  2. Pole solutions for flame front propagation

    CERN Document Server

    Kupervasser, Oleg

    2015-01-01

    This book deals with solving mathematically the unsteady flame propagation equations. New original mathematical methods for solving complex non-linear equations and investigating their properties are presented. Pole solutions for flame front propagation are developed. Premixed flames and filtration combustion have remarkable properties: the complex nonlinear integro-differential equations for these problems have exact analytical solutions described by the motion of poles in a complex plane. Instead of complex equations, a finite set of ordinary differential equations is applied. These solutions help to investigate analytically and numerically properties of the flame front propagation equations.

  3. Inward propagating chemical waves in Taylor vortices.

    Science.gov (United States)

    Thompson, Barnaby W; Novak, Jan; Wilson, Mark C T; Britton, Melanie M; Taylor, Annette F

    2010-04-01

    Advection-reaction-diffusion (ARD) waves in the Belousov-Zhabotinsky reaction in steady Taylor-Couette vortices have been visualized using magnetic-resonance imaging and simulated using an adapted Oregonator model. We show how propagating wave behavior depends on the ratio of advective, chemical and diffusive time scales. In simulations, inward propagating spiral flamelets are observed at high Damköhler number (Da). At low Da, the reaction distributes itself over several vortices and then propagates inwards as contracting ring pulses--also observed experimentally.

  4. Propagation considerations in land mobile satellite transmission

    Science.gov (United States)

    Vogel, W. J.; Smith, E. K.

    1985-01-01

    It appears likely that the Land Mobile Satellite Services (LMSS) will be authorized by the FCC for operation in the 800 to 900 MHz (UHF) and possibly near 1500 MHz (L-band). Propagation problems are clearly an important factor in the effectiveness of this service, but useful measurements are few, and produced contradictory interpretations. A first order overview of existing measurements is presented with particular attention to the first two NASA balloon to mobile vehicle propagation experiments. Some physical insight into the interpretation of propagation effects in LMSS transmissions is provided.

  5. Crack Propagation by Finite Element Method

    Directory of Open Access Journals (Sweden)

    Luiz Carlos H. Ricardo

    2018-01-01

    Full Text Available Crack propagation simulation began with the development of the finite element method; the analyses were conducted to obtain a basic understanding of the crack growth. Today structural and materials engineers develop structures and materials properties using this technique. The aim of this paper is to verify the effect of different crack propagation rates in determination of crack opening and closing stress of an ASTM specimen under a standard suspension spectrum loading from FDandE SAE Keyhole Specimen Test Load Histories by finite element analysis. To understand the crack propagation processes under variable amplitude loading, retardation effects are observed

  6. Network propagation in the cytoscape cyberinfrastructure.

    Directory of Open Access Journals (Sweden)

    Daniel E Carlin

    2017-10-01

    Full Text Available Network propagation is an important and widely used algorithm in systems biology, with applications in protein function prediction, disease gene prioritization, and patient stratification. However, up to this point it has required significant expertise to run. Here we extend the popular network analysis program Cytoscape to perform network propagation as an integrated function. Such integration greatly increases the access to network propagation by putting it in the hands of biologists and linking it to the many other types of network analysis and visualization available through Cytoscape. We demonstrate the power and utility of the algorithm by identifying mutations conferring resistance to Vemurafenib.

  7. Wave propagation of spectral energy content in a granular chain

    NARCIS (Netherlands)

    Shrivastava, Rohit Kumar; Luding, Stefan

    2017-01-01

    A mechanical wave is propagation of vibration with transfer of energy and momentum. Understanding the spectral energy characteristics of a propagating wave through disordered granular media can assist in understanding the overall properties of wave propagation through inhomogeneous materials like

  8. Coupled seismic and electromagnetic wave propagation

    NARCIS (Netherlands)

    Schakel, M.D.

    2011-01-01

    Coupled seismic and electromagnetic wave propagation is studied theoretically and experimentally. This coupling arises because of the electrochemical double layer, which exists along the solid-grain/fluid-electrolyte boundaries of porous media. Within the double layer, charge is redistributed,

  9. A solid state lightning propagation speed sensor

    Science.gov (United States)

    Mach, Douglas M.; Rust, W. David

    1989-01-01

    A device to measure the propagation speeds of cloud-to-ground lightning has been developed. The lightning propagation speed (LPS) device consists of eight solid state silicon photodetectors mounted behind precision horizontal slits in the focal plane of a 50-mm lens on a 35-mm camera. Although the LPS device produces results similar to those obtained from a streaking camera, the LPS device has the advantages of smaller size, lower cost, mobile use, and easier data collection and analysis. The maximum accuracy for the LPS is 0.2 microsec, compared with about 0.8 microsecs for the streaking camera. It is found that the return stroke propagation speed for triggered lightning is different than that for natural lightning if measurements are taken over channel segments less than 500 m. It is suggested that there are no significant differences between the propagation speeds of positive and negative flashes. Also, differences between natural and triggered dart leaders are discussed.

  10. Universal self-similarity of propagating populations.

    Science.gov (United States)

    Eliazar, Iddo; Klafter, Joseph

    2010-07-01

    This paper explores the universal self-similarity of propagating populations. The following general propagation model is considered: particles are randomly emitted from the origin of a d-dimensional Euclidean space and propagate randomly and independently of each other in space; all particles share a statistically common--yet arbitrary--motion pattern; each particle has its own random propagation parameters--emission epoch, motion frequency, and motion amplitude. The universally self-similar statistics of the particles' displacements and first passage times (FPTs) are analyzed: statistics which are invariant with respect to the details of the displacement and FPT measurements and with respect to the particles' underlying motion pattern. Analysis concludes that the universally self-similar statistics are governed by Poisson processes with power-law intensities and by the Fréchet and Weibull extreme-value laws.

  11. Universal self-similarity of propagating populations

    Science.gov (United States)

    Eliazar, Iddo; Klafter, Joseph

    2010-07-01

    This paper explores the universal self-similarity of propagating populations. The following general propagation model is considered: particles are randomly emitted from the origin of a d -dimensional Euclidean space and propagate randomly and independently of each other in space; all particles share a statistically common—yet arbitrary—motion pattern; each particle has its own random propagation parameters—emission epoch, motion frequency, and motion amplitude. The universally self-similar statistics of the particles’ displacements and first passage times (FPTs) are analyzed: statistics which are invariant with respect to the details of the displacement and FPT measurements and with respect to the particles’ underlying motion pattern. Analysis concludes that the universally self-similar statistics are governed by Poisson processes with power-law intensities and by the Fréchet and Weibull extreme-value laws.

  12. Propagating semantic information in biochemical network models

    Directory of Open Access Journals (Sweden)

    Schulz Marvin

    2012-01-01

    Full Text Available Abstract Background To enable automatic searches, alignments, and model combination, the elements of systems biology models need to be compared and matched across models. Elements can be identified by machine-readable biological annotations, but assigning such annotations and matching non-annotated elements is tedious work and calls for automation. Results A new method called "semantic propagation" allows the comparison of model elements based not only on their own annotations, but also on annotations of surrounding elements in the network. One may either propagate feature vectors, describing the annotations of individual elements, or quantitative similarities between elements from different models. Based on semantic propagation, we align partially annotated models and find annotations for non-annotated model elements. Conclusions Semantic propagation and model alignment are included in the open-source library semanticSBML, available on sourceforge. Online services for model alignment and for annotation prediction can be used at http://www.semanticsbml.org.

  13. In vitro propagation of Paphiopedilum orchids.

    Science.gov (United States)

    Zeng, Songjun; Huang, Weichang; Wu, Kunlin; Zhang, Jianxia; da Silva, Jaime A Teixeira; Duan, Jun

    2016-01-01

    Paphiopedilum is one of the most popular and rare orchid genera. Members of the genus are sold and exhibited as pot plants and cut flowers. Wild populations of Paphiopedilum are under the threat of extinction due to over-collection and loss of suitable habitats. A reduction in their commercial value through large-scale propagation in vitro is an option to reduce pressure from illegal collection, to attempt to meet commercial needs and to re-establish threatened species back into the wild. Although they are commercially propagated via asymbiotic seed germination, Paphiopedilum are considered to be difficult to propagate in vitro, especially by plant regeneration from tissue culture. This review aims to cover the most important aspects and to provide an up-to-date research progress on in vitro propagation of Paphiopedilum and to emphasize the importance of further improving tissue culture protocols for ex vitro-derived explants.

  14. Constrained bidirectional propagation and stroke segmentation

    Energy Technology Data Exchange (ETDEWEB)

    Mori, S; Gillespie, W; Suen, C Y

    1983-03-01

    A new method for decomposing a complex figure into its constituent strokes is described. This method, based on constrained bidirectional propagation, is suitable for parallel processing. Examples of its application to the segmentation of Chinese characters are presented. 9 references.

  15. The ghost propagator in Coulomb gauge

    International Nuclear Information System (INIS)

    Watson, P.; Reinhardt, H.

    2011-01-01

    We present results for a numerical study of the ghost propagator in Coulomb gauge whereby lattice results for the spatial gluon propagator are used as input to solving the ghost Dyson-Schwinger equation. We show that in order to solve completely, the ghost equation must be supplemented by a boundary condition (the value of the inverse ghost propagator dressing function at zero momentum) which determines if the solution is critical (zero value for the boundary condition) or subcritical (finite value). The various solutions exhibit a characteristic behavior where all curves follow the same (critical) solution when going from high to low momenta until 'forced' to freeze out in the infrared to the value of the boundary condition. The boundary condition can be interpreted in terms of the Gribov gauge-fixing ambiguity; we also demonstrate that this is not connected to the renormalization. Further, the connection to the temporal gluon propagator and the infrared slavery picture of confinement is discussed.

  16. Propagation of synchrotron radiation through nanocapillary structures

    International Nuclear Information System (INIS)

    Bjeoumikhov, A.; Bjeoumikhova, S.; Riesemeier, H.; Radtke, M.; Wedell, R.

    2007-01-01

    The propagation of synchrotron radiation through nanocapillary structures with channel sizes of 200 nm and periods in the micrometer size has been studied experimentally. It was shown that the propagation through individual capillary channels has a mode formation character. Furthermore it was shown that during the propagation through capillary channels the coherence of synchrotron radiation is partially conserved. Interference of beams propagating through different capillary channels is observed which leads to a periodically modulated distribution of the radiation intensity in a plane far from the exit of the structure. These investigations are of high relevance for the understanding of X-ray transmission through nanocapillaries and the appearance of wave properties at this size scale

  17. Radio Propagation in Open-pit Mines

    DEFF Research Database (Denmark)

    Portela Lopes de Almeida, Erika; Caldwell, George; Rodriguez Larrad, Ignacio

    2017-01-01

    In this paper we present the results of an extensive measurement campaign performed at two large iron ore mining centers in Brazil at the 2.6 GHz band. Although several studies focusing on radio propagation in underground mines have been published, measurement data and careful analyses for open......-pit mines are still scarce. Our results aim at filling this gap in the literature. The research is motivated by the ongoing mine automation initiatives, where connectivity becomes critical. This paper presents the first set of results comprising measurements under a gamut of propagation conditions. A second...... paper detailing sub-GHz propagation is also in preparation. The results indicate that conventional wisdom is wrong, in other words, radio-frequency (RF) propagation in surface mines can be far more elaborate than plain free-space line-of-sight conditions. Additionally, the old mining adage “no two mines...

  18. SDEM modelling of fault-propagation folding

    DEFF Research Database (Denmark)

    Clausen, O.R.; Egholm, D.L.; Poulsen, Jane Bang

    2009-01-01

    and variations in Mohr-Coulomb parameters including internal friction. Using SDEM modelling, we have mapped the propagation of the tip-line of the fault, as well as the evolution of the fold geometry across sedimentary layers of contrasting rheological parameters, as a function of the increased offset......Understanding the dynamics and kinematics of fault-propagation-folding is important for evaluating the associated hydrocarbon play, for accomplishing reliable section balancing (structural reconstruction), and for assessing seismic hazards. Accordingly, the deformation style of fault-propagation...... a precise indication of when faults develop and hence also the sequential evolution of secondary faults. Here we focus on the generation of a fault -propagated fold with a reverse sense of motion at the master fault, and varying only the dip of the master fault and the mechanical behaviour of the deformed...

  19. ADVANCES IN THE PROPAGATION OF RAMBUTAN TREE

    Directory of Open Access Journals (Sweden)

    RENATA APARECIDA DE ANDRADE

    2017-12-01

    Full Text Available ABSTRACT The reality of Brazilian fruit farming is demonstrating increasing demand for sustainable information about native and exotic fruit, which can diversify and elevate the efficiency of fruit exploitation. Research on propagation of fruits tree is very important so that it can provide a protocol for suitable multiplication of this fruitful. Due to the great genetic diversity of rambutan plants, it is recommended the use of vegetative propagated plants. This research aimed to evaluate the propagation of rambutan by cuttings, layering and grafting, as well as seed germination and viability without storage. The results of this research indicate that this species can be successfully propagated by layering, grafting and seeds. We also observed that the germination percentage of seeds kept inside the fruits for six days were not influenced by the different substrates used in this experiment.

  20. Reversed phase propagation for hyperbolic surface waves

    DEFF Research Database (Denmark)

    Repän, Taavi; Novitsky, Andrey; Willatzen, Morten

    2018-01-01

    Magnetic properties can be used to control phase propagation in hyperbolic metamaterials. However, in the visible spectrum magnetic properties are difficult to obtain. We discuss hyperbolic surface waves allowing for a similar control over phase, achieved without magnetic properties....

  1. ADVANCES IN PEACH, NECTARINE AND PLUM PROPAGATION

    Directory of Open Access Journals (Sweden)

    NEWTON ALEX MAYER

    2017-12-01

    Full Text Available ABSTRACT Nursery trees of stone fruits (Prunus spp. are traditionally produced by union of two distinct genotypes - the rootstock and the scion - which, by grafting, form a composite plant that will be maintained throughout of all plant life. In Brazil, the rootstocks are predominantly seed propagated and therefore usually results in heterogeneous trees for vigor and edaphic adaptation. However, with advances in rootstock breeding programs that released cultivars and certification in several countries (notably in Europe, the system will come gradually evolving for vegetative propagation (cuttings and tissue culture and use of seeds of selected rootstocks with specific characteristics and potted nursery trees production. For scion cultivar propagation, the budding system (with its many variations has predominantly been adopted in major producing countries. This review had as objective to comment main propagation methods adopted for rootstocks and scion in peach, nectarine and plum, and recent technical progress obtained as well as the needs of improvement for nursery tree production.

  2. On the Coulomb gauge quark propagator

    International Nuclear Information System (INIS)

    Kloker, M.; Alkofer, R.; Krassnigg, A.; Krenn, R.

    2006-01-01

    Full text: A solution of the quark Dyson-Schwinger equation including transverse gluons is presented. The corresponding retardation effects in the quark propagator are discussed. Especially, their effects on confinement properties and dynamical mass generation are described. (author)

  3. Front Propagation in Stochastic Neural Fields

    KAUST Repository

    Bressloff, Paul C.; Webber, Matthew A.

    2012-01-01

    We analyze the effects of extrinsic multiplicative noise on front propagation in a scalar neural field with excitatory connections. Using a separation of time scales, we represent the fluctuating front in terms of a diffusive-like displacement

  4. Spark channel propagation in a microbubble liquid

    Energy Technology Data Exchange (ETDEWEB)

    Panov, V. A.; Vasilyak, L. M., E-mail: vasilyak@ihed.ras.ru; Vetchinin, S. P.; Pecherkin, V. Ya.; Son, E. E. [Russian Academy of Sciences, Joint Institute for High Temperatures (Russian Federation)

    2016-11-15

    Experimental study on the development of the spark channel from the anode needle under pulsed electrical breakdown of isopropyl alcohol solution in water with air microbubbles has been performed. The presence of the microbubbles increases the velocity of the spark channel propagation and increases the current in the discharge gap circuit. The observed rate of spark channel propagation in microbubble liquid ranges from 4 to 12 m/s, indicating the thermal mechanism of the spark channel development in a microbubble liquid.

  5. The gluon propagator in momentum space

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, C. [Washington Univ., St. Louis, MO (United States). Dept. of Physics; Parrinello, C. [New York Univ., NY (United States). Dept. of Physics]|[Brookhaven National Lab., Upton, NY (United States); Soni, A. [Brookhaven National Lab., Upton, NY (United States)

    1992-12-31

    We consider quenched QCD on a 16{sup 3}{times}40 lattice at {beta}=6.0. We give preliminary numerical results for the lattice gluon propagator evaluated both in coordinate and momentum space. Our findings are compared with earlier results in the literature at zero momentum. In addition, by considering nonzero momenta we attempt to extract the form of the propagator and compare it to continuum predictions formulated by Gribov and others.

  6. The gluon propagator in momentum space

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, C. (Washington Univ., St. Louis, MO (United States). Dept. of Physics); Parrinello, C. (New York Univ., NY (United States). Dept. of Physics Brookhaven National Lab., Upton, NY (United States)); Soni, A. (Brookhaven National Lab., Upton, NY (United States))

    1992-01-01

    We consider quenched QCD on a 16[sup 3][times]40 lattice at [beta]=6.0. We give preliminary numerical results for the lattice gluon propagator evaluated both in coordinate and momentum space. Our findings are compared with earlier results in the literature at zero momentum. In addition, by considering nonzero momenta we attempt to extract the form of the propagator and compare it to continuum predictions formulated by Gribov and others.

  7. The gluon propagator in momentum space

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, C. (Dept. of Physics, Washington Univ., St. Louis, MO (United States)); Parrinello, C. (Physics Dept., New York Univ., NY (United States) Physics Dept., Brookhaven National Lab., Upton, NY (United States)); Soni, A. (Physics Dept., Brookhaven National Lab., Upton, NY (United States))

    1993-03-01

    We consider quenched QCD on a 16[sup 3] x 40 lattice at [beta] = 6.0. We give preliminary numerical results for the lattice gluon propagator evaluated both in coordinate and momentum space. Our findings are compared with earlier results in the literature at zero momentum. In addition, by considering nonzero momenta we attempt to extract the form of the propagator and compare it to continuum predictions formulated by Gribov and others. (orig.)

  8. The structure of the gluon propagator

    Energy Technology Data Exchange (ETDEWEB)

    Leinweber, D.B.; Parrinello, C.; Skullerud, J.I.; Williams, A.G

    1999-03-01

    The gluon propagator has been calculated for quenched QCD in the Landau gauge at {beta} = 6.0 for volumes 16{sup 3} x 48 and 32{sup 3} x 64, and at {beta} 6.2 for volume 24{sup 3} x 48. The large volume and different lattice spacings allow us to identify and minimise finite volume and finite lattice spacing artefacts. We also study the tensor structure of the gluon propagator, confirming that it obeys the lattice Landau gauge condition.

  9. Propagation of sound waves in ducts

    DEFF Research Database (Denmark)

    Jacobsen, Finn

    2000-01-01

    Plane wave propagation in ducts with rigid walls, radiation from ducts, classical four-pole theory for composite duct systems, and three-dimentional waves in wave guides of various cross-sectional shape are described.......Plane wave propagation in ducts with rigid walls, radiation from ducts, classical four-pole theory for composite duct systems, and three-dimentional waves in wave guides of various cross-sectional shape are described....

  10. The quark propagator in a covariant gauge

    International Nuclear Information System (INIS)

    Bonnet, F.D.R.; Leinweber, D.B.; Williams, A.G.; Zanotti, J.M.

    2000-01-01

    Full text: The quark propagator is one of the fundamental building blocks of QCD. Results strongly depend on the ansatz for the propagator. Direct simulations of QCD on a space time lattice can provide guidance and constraints on the analytic structure of the quark propagator. On the lattice the infrared and asymptotic behaviour of the quark propagator is of particular interest since it is a reflection of the accuracy of the discretised quark action. In the deep infrared region, artefacts associated with the finite size of the lattice spacing become small. This is the most interesting region as nonperturbative physics lies here. However, the ultraviolet behaviour at large momentum of the propagator will in general strongly deviate from the correct continuum behaviour. This behaviour will be action dependent. Some interesting progress has been made in improving the ultraviolet behaviour of the propagator. A method, recently developed and referred to as tree-level correction, consists of using the knowledge of the tree-level behaviour to eliminate the obvious lattice artefacts. Tree-level correction represents a crucial step in extracting meaningful results for the mass function and the renormalisation function outside of the deep infrared region. The mass function is particularly interesting as it provides insights into the constituent quark mass as a measure of the nonperturbative physics. In this poster I will present results from the analytic structure of the propagator in recent lattice studies for a variety of fermion actions in lattice QCD. I will also present the new ratio method used to tree-level correct these quark propagators

  11. Propagation Environment Assessment Using UAV Electromagnetic Sensors

    Science.gov (United States)

    2018-03-01

    losses can be taken into account when calculating propagation losses. To correlate the data correctly, the measured received signal power must be...DISTRIBUTION CODE 13. ABSTRACT (maximum 200 words) In this thesis, we attempt to build a picture of local propagation conditions by measuring ...operators to choose the optimal settings for the maximum detection range of their radar and radio systems. We also investigate the measurement system

  12. Equivalence of Equilibrium Propagation and Recurrent Backpropagation

    OpenAIRE

    Scellier, Benjamin; Bengio, Yoshua

    2017-01-01

    Recurrent Backpropagation and Equilibrium Propagation are algorithms for fixed point recurrent neural networks which differ in their second phase. In the first phase, both algorithms converge to a fixed point which corresponds to the configuration where the prediction is made. In the second phase, Recurrent Backpropagation computes error derivatives whereas Equilibrium Propagation relaxes to another nearby fixed point. In this work we establish a close connection between these two algorithms....

  13. Molecular dynamics simulation of propagating cracks

    Science.gov (United States)

    Mullins, M.

    1982-01-01

    Steady state crack propagation is investigated numerically using a model consisting of 236 free atoms in two (010) planes of bcc alpha iron. The continuum region is modeled using the finite element method with 175 nodes and 288 elements. The model shows clear (010) plane fracture to the edge of the discrete region at moderate loads. Analysis of the results obtained indicates that models of this type can provide realistic simulation of steady state crack propagation.

  14. The gluon propagator in momentum space

    International Nuclear Information System (INIS)

    Bernard, C.; Soni, A.

    1992-01-01

    We consider quenched QCD on a 16 3 x40 lattice at β=6.0. We give preliminary numerical results for the lattice gluon propagator evaluated both in coordinate and momentum space. Our findings are compared with earlier results in the literature at zero momentum. In addition, by considering nonzero momenta we attempt to extract the form of the propagator and compare it to continuum predictions formulated by Gribov and others

  15. Radio propagation measurement and channel modelling

    CERN Document Server

    Salous, Sana

    2013-01-01

    While there are numerous books describing modern wireless communication systems that contain overviews of radio propagation and radio channel modelling, there are none that contain detailed information on the design, implementation and calibration of radio channel measurement equipment, the planning of experiments and the in depth analysis of measured data. The book would begin with an explanation of the fundamentals of radio wave propagation and progress through a series of topics, including the measurement of radio channel characteristics, radio channel sounders, measurement strategies

  16. Lamb wave propagation in monocrystalline silicon wafers

    OpenAIRE

    Fromme, P.; Pizzolato, M.; Robyr, J-L; Masserey, B.

    2018-01-01

    Monocrystalline silicon wafers are widely used in the photovoltaic industry for solar panels with high conversion efficiency. Guided ultrasonic waves offer the potential to efficiently detect micro-cracks in the thin wafers. Previous studies of ultrasonic wave propagation in silicon focused on effects of material anisotropy on bulk ultrasonic waves, but the dependence of the wave propagation characteristics on the material anisotropy is not well understood for Lamb waves. The phase slowness a...

  17. Crack Propagation by Finite Element Method

    OpenAIRE

    H. Ricardo, Luiz Carlos

    2017-01-01

    Crack propagation simulation began with the development of the finite element method; the analyses were conducted to obtain a basic understanding of the crack growth. Today structural and materials engineers develop structures and materials properties using this technique. The aim of this paper is to verify the effect of different crack propagation rates in determination of crack opening and closing stress of an ASTM specimen under a standard suspension spectrum loading from FD&E SAE Keyh...

  18. Radial propagation of turbulence in tokamaks

    International Nuclear Information System (INIS)

    Garbet, X.; Laurent, L.; Samain, A.

    1993-12-01

    It is shown in this paper that a turbulence propagation can be due to toroidal or non linear mode coupling. An analytical analysis indicates that the toroidal coupling acts through a convection while the non linear effects induce a diffusion. Numerical simulations suggest that the toroidal propagation is usually the fastest process, except perhaps in some highly turbulent regimes. The consequence is the possibility of non local effects on the fluctuation level and the associated transport. (authors). 7 figs., 19 refs

  19. Femtosecond Electron Wave Packet Propagation and Diffraction: Towards Making the ``Molecular Movie"

    Science.gov (United States)

    Miller, R. J. Dwayne

    2003-03-01

    Time-resolved electron diffraction harbors great promise for achieving atomic resolution of the fastest chemical processes. The generation of sufficiently short electron pulses to achieve this real time view of a chemical reaction has been limited by problems in maintaining short electron pulses with realistic electron densities to the sample. The propagation dynamics of femtosecond electron packets in the drift region of a photoelectron gun are investigated with an N-body numerical simulation and mean-field model. This analyis shows that the redistribution of electrons inside the packet, arising from space-charge and dispersion contributions, changes the pulse envelope and leads to the development of a spatially linear axial velocity distribution. These results have been used in the design of femtosecond photoelectron guns with higher time resolution and novel electron-optical methods of pulse characterization that are approaching 100 fs timescales. Time-resolved diffraction studies with electron pulses of approximately 500 femtoseconds have focused on solid-liquid phase transitions under far from equilibrium conditions. This work gives a microscopic description of the melting process and illustrates the promise of atomically resolving transition state processes.

  20. Nonlinear radial propagation of drift wave turbulence

    International Nuclear Information System (INIS)

    Prakash, M.

    1985-01-01

    We study the linear and the nonlinear radial propagation of drift wave energy in an inhomogeneous plasma. The drift mode excited in such a plasma is dispersive in nature. The drift wave energy spreads out symmetrically along the direction of inhomogeneity with a finite group velocity. To study the effect of the nonlinear coupling on the propagation of energy in a collision free plasma, we solve the Hasegawa-Mima equation as a mixed initial boundary-value problem. The solutions of the linearized equation are used to check the reliability of our numerical calculations. Additional checks are also performed on the invariants of the system. Our results reveal that a pulse gets distorted as it propagates through the medium. The peak of the pulse propagates with a finite velocity that depends on the amplitude of the initial pulse. The polarity of propagation depends on the initial parameters of the pulse. We have also studied drift wave propagation in a resistive plasma. The Hasegawa-Wakatani equations are used to investigate this problem

  1. Soluble Aβ aggregates can inhibit prion propagation.

    Science.gov (United States)

    Sarell, Claire J; Quarterman, Emma; Yip, Daniel C-M; Terry, Cassandra; Nicoll, Andrew J; Wadsworth, Jonathan D F; Farrow, Mark A; Walsh, Dominic M; Collinge, John

    2017-11-01

    Mammalian prions cause lethal neurodegenerative diseases such as Creutzfeldt-Jakob disease (CJD) and consist of multi-chain assemblies of misfolded cellular prion protein (PrP C ). Ligands that bind to PrP C can inhibit prion propagation and neurotoxicity. Extensive prior work established that certain soluble assemblies of the Alzheimer's disease (AD)-associated amyloid β-protein (Aβ) can tightly bind to PrP C , and that this interaction may be relevant to their toxicity in AD. Here, we investigated whether such soluble Aβ assemblies might, conversely, have an inhibitory effect on prion propagation. Using cellular models of prion infection and propagation and distinct Aβ preparations, we found that the form of Aβ assemblies which most avidly bound to PrP in vitro also inhibited prion infection and propagation. By contrast, forms of Aβ which exhibit little or no binding to PrP were unable to attenuate prion propagation. These data suggest that soluble aggregates of Aβ can compete with prions for binding to PrP C and emphasize the bidirectional nature of the interplay between Aβ and PrP C in Alzheimer's and prion diseases. Such inhibitory effects of Aβ on prion propagation may contribute to the apparent fall-off in the incidence of sporadic CJD at advanced age where cerebral Aβ deposition is common. © 2017 The Authors.

  2. NLO error propagation exercise: statistical results

    International Nuclear Information System (INIS)

    Pack, D.J.; Downing, D.J.

    1985-09-01

    Error propagation is the extrapolation and cumulation of uncertainty (variance) above total amounts of special nuclear material, for example, uranium or 235 U, that are present in a defined location at a given time. The uncertainty results from the inevitable inexactness of individual measurements of weight, uranium concentration, 235 U enrichment, etc. The extrapolated and cumulated uncertainty leads directly to quantified limits of error on inventory differences (LEIDs) for such material. The NLO error propagation exercise was planned as a field demonstration of the utilization of statistical error propagation methodology at the Feed Materials Production Center in Fernald, Ohio from April 1 to July 1, 1983 in a single material balance area formed specially for the exercise. Major elements of the error propagation methodology were: variance approximation by Taylor Series expansion; variance cumulation by uncorrelated primary error sources as suggested by Jaech; random effects ANOVA model estimation of variance effects (systematic error); provision for inclusion of process variance in addition to measurement variance; and exclusion of static material. The methodology was applied to material balance area transactions from the indicated time period through a FORTRAN computer code developed specifically for this purpose on the NLO HP-3000 computer. This paper contains a complete description of the error propagation methodology and a full summary of the numerical results of applying the methodlogy in the field demonstration. The error propagation LEIDs did encompass the actual uranium and 235 U inventory differences. Further, one can see that error propagation actually provides guidance for reducing inventory differences and LEIDs in future time periods

  3. What is the effect of variations optimization of the transition state on α-deuterium secondary kinetic isotope effects? A prototype: CD3H + H right-reversible CD3 + H2

    International Nuclear Information System (INIS)

    Lu, Dahong; Maurice, D.; Truhlar, D.G.

    1990-01-01

    Variational Transition state theory calculations with semiclassical transmission coefficients have been carried out for a prototype case of α-deuterium secondary kinetic isotope effects (KIEs) in a reaction involving the transformation of an sp 3 carbon to sp 2 , in particular for the reactions of CH 4 and CD 3 H with H and D. The authors also study the KIE for the reverse direction and for the reactions of CH 4 and CD 3 H with D. They find that the variational transition states lead to significantly different nontunneling KIEs than the conventional ones, e.g., 1.22 vs. 1.07, and the inclusion of multidimensional tunneling effects increases the discrepancy even more. The origins of these variations and tunneling effects are examined in detail in terms of structures, vibrational frequencies, and the curvature of the reaction path. The conclusions have wide implications for the validity of conventional treatments of kinetic isotope effects. They predict some particularly large secondary KIEs at low temperature, and these predictions can be tested by future experiments

  4. Markov transitions and the propagation of chaos

    International Nuclear Information System (INIS)

    Gottlieb, A.

    1998-01-01

    The propagation of chaos is a central concept of kinetic theory that serves to relate the equations of Boltzmann and Vlasov to the dynamics of many-particle systems. Propagation of chaos means that molecular chaos, i.e., the stochastic independence of two random particles in a many-particle system, persists in time, as the number of particles tends to infinity. We establish a necessary and sufficient condition for a family of general n-particle Markov processes to propagate chaos. This condition is expressed in terms of the Markov transition functions associated to the n-particle processes, and it amounts to saying that chaos of random initial states propagates if it propagates for pure initial states. Our proof of this result relies on the weak convergence approach to the study of chaos due to Sztitman and Tanaka. We assume that the space in which the particles live is homomorphic to a complete and separable metric space so that we may invoke Prohorov's theorem in our proof. We also show that, if the particles can be in only finitely many states, then molecular chaos implies that the specific entropies in the n-particle distributions converge to the entropy of the limiting single-particle distribution

  5. Thermal propagation and stability in superconducting films

    International Nuclear Information System (INIS)

    Gray, K.E.; Kampwirth, R.T.; Zasadzinski, J.F.; Ducharme, S.P.

    1983-01-01

    Thermal propagation and stable hot spots (normal domains) are studied in various high Tsub(c) superconducting films (Nb 3 Sn, Nb, NbN and Nb 3 Ge). A new energy balance is shown to give reasonable quantitative agreement of the dependence of the propagation velocity on the length of short normal domains. The steady state (zero velocity) measurements indicate the existence of two distinct situations for films on high thermal conductivity (sapphire) substrates. For low power per unit area the film and substrate have the same temperature, and the thermal properties of the substrate dominate. However, for higher power densities in short hot spots, the coupling is relatively weak and the thermal properties of the film alone are important. Here a connection is made between the critical current stability of superconducting films and a critical hot spot size for thermal propagation. As a result efficient heat removal is shown to dominate the stabilisation of superconducting films. The strong and weak coupling situations also lead to modifications of the models for propagation velocities on sapphire substrates. Self-healing of hot spots and other phenomena in superconducting film are explained. The potential use of the thermal propagation model in applications of superconductors, especially switches is discussed. (author)

  6. Quantum dynamics via a time propagator in Wigner's phase space

    DEFF Research Database (Denmark)

    Grønager, Michael; Henriksen, Niels Engholm

    1995-01-01

    We derive an expression for a short-time phase space propagator. We use it in a new propagation scheme and demonstrate that it works for a Morse potential. The propagation scheme is used to propagate classical distributions which do not obey the Heisenberg uncertainty principle. It is shown that ...... as a part of the sampling function. ©1995 American Institute of Physics....

  7. Blackmail propagation on small-world networks

    Science.gov (United States)

    Shao, Zhi-Gang; Jian-Ping Sang; Zou, Xian-Wu; Tan, Zhi-Jie; Jin, Zhun-Zhi

    2005-06-01

    The dynamics of the blackmail propagation model based on small-world networks is investigated. It is found that for a given transmitting probability λ the dynamical behavior of blackmail propagation transits from linear growth type to logistical growth one with the network randomness p increases. The transition takes place at the critical network randomness pc=1/N, where N is the total number of nodes in the network. For a given network randomness p the dynamical behavior of blackmail propagation transits from exponential decrease type to logistical growth one with the transmitting probability λ increases. The transition occurs at the critical transmitting probability λc=1/, where is the average number of the nearest neighbors. The present work will be useful for understanding computer virus epidemics and other spreading phenomena on communication and social networks.

  8. Adaptive numerical modeling of dynamic crack propagation

    International Nuclear Information System (INIS)

    Adouani, H.; Tie, B.; Berdin, C.; Aubry, D.

    2006-01-01

    We propose an adaptive numerical strategy that aims at developing reliable and efficient numerical tools to model dynamic crack propagation and crack arrest. We use the cohesive zone theory as behavior of interface-type elements to model crack. Since the crack path is generally unknown beforehand, adaptive meshing is proposed to model the dynamic crack propagation. The dynamic study requires the development of specific solvers for time integration. As both geometry and finite element mesh of the studied structure evolve in time during transient analysis, the stability behavior of dynamic solver becomes a major concern. For this purpose, we use the space-time discontinuous Galerkin finite element method, well-known to provide a natural framework to manage meshes that evolve in time. As an important result, we prove that the space-time discontinuous Galerkin solver is unconditionally stable, when the dynamic crack propagation is modeled by the cohesive zone theory, which is highly non-linear. (authors)

  9. Semiclassical propagation: Hilbert space vs. Wigner representation

    Science.gov (United States)

    Gottwald, Fabian; Ivanov, Sergei D.

    2018-03-01

    A unified viewpoint on the van Vleck and Herman-Kluk propagators in Hilbert space and their recently developed counterparts in Wigner representation is presented. Based on this viewpoint, the Wigner Herman-Kluk propagator is conceptually the most general one. Nonetheless, the respective semiclassical expressions for expectation values in terms of the density matrix and the Wigner function are mathematically proven here to coincide. The only remaining difference is a mere technical flexibility of the Wigner version in choosing the Gaussians' width for the underlying coherent states beyond minimal uncertainty. This flexibility is investigated numerically on prototypical potentials and it turns out to provide neither qualitative nor quantitative improvements. Given the aforementioned generality, utilizing the Wigner representation for semiclassical propagation thus leads to the same performance as employing the respective most-developed (Hilbert-space) methods for the density matrix.

  10. Error propagation analysis for a sensor system

    International Nuclear Information System (INIS)

    Yeater, M.L.; Hockenbury, R.W.; Hawkins, J.; Wilkinson, J.

    1976-01-01

    As part of a program to develop reliability methods for operational use with reactor sensors and protective systems, error propagation analyses are being made for each model. An example is a sensor system computer simulation model, in which the sensor system signature is convoluted with a reactor signature to show the effect of each in revealing or obscuring information contained in the other. The error propagation analysis models the system and signature uncertainties and sensitivities, whereas the simulation models the signatures and by extensive repetitions reveals the effect of errors in various reactor input or sensor response data. In the approach for the example presented, the errors accumulated by the signature (set of ''noise'' frequencies) are successively calculated as it is propagated stepwise through a system comprised of sensor and signal processing components. Additional modeling steps include a Fourier transform calculation to produce the usual power spectral density representation of the product signature, and some form of pattern recognition algorithm

  11. Heat pulse propagation studies in TFTR

    Energy Technology Data Exchange (ETDEWEB)

    Fredrickson, E.D.; Callen, J.D.; Colchin, R.J.; Efthimion, P.C.; Hill, K.W.; Izzo, R.; Mikkelsen, D.R.; Monticello, D.A.; McGuire, K.; Bell, J.D.

    1986-02-01

    The time scales for sawtooth repetition and heat pulse propagation are much longer (10's of msec) in the large tokamak TFTR than in previous, smaller tokamaks. This extended time scale coupled with more detailed diagnostics has led us to revisit the analysis of the heat pulse propagation as a method to determine the electron heat diffusivity, chi/sub e/, in the plasma. A combination of analytic and computer solutions of the electron heat diffusion equation are used to clarify previous work and develop new methods for determining chi/sub e/. Direct comparison of the predicted heat pulses with soft x-ray and ECE data indicates that the space-time evolution is diffusive. However, the chi/sub e/ determined from heat pulse propagation usually exceeds that determined from background plasma power balance considerations by a factor ranging from 2 to 10. Some hypotheses for resolving this discrepancy are discussed. 11 refs., 19 figs., 1 tab.

  12. Large scale propagation intermittency in the atmosphere

    Science.gov (United States)

    Mehrabi, Ali

    2000-11-01

    Long-term (several minutes to hours) amplitude variations observed in outdoor sound propagation experiments at Disneyland, California, in February 1998 are explained in terms of a time varying index of refraction. The experimentally propagated acoustic signals were received and recorded at several locations ranging from 300 meters to 2,800 meters. Meteorological data was taken as a function of altitude simultaneously with the received signal levels. There were many barriers along the path of acoustic propagation that affected the received signal levels, especially at short ranges. In a downward refraction situation, there could be a random change of amplitude in the predicted signals. A computer model based on the Fast Field Program (FFP) was used to compute the signal loss at the different receiving locations and to verify that the variations in the received signal levels can be predicted numerically. The calculations agree with experimental data with the same trend variations in average amplitude.

  13. Propagating Characteristics of Pulsed Laser in Rain

    Directory of Open Access Journals (Sweden)

    Jing Guo

    2015-01-01

    Full Text Available To understand the performance of laser ranging system under the rain weather condition, we need to know the propagating characteristics of laser pulse in rain. In this paper, the absorption and attenuation coefficients were calculated based on the scattering theories in discrete stochastic media, and the propagating characteristics of laser pulse in rain were simulated and analyzed using Monte-Carlo method. Some simulation results were verified by experiments, and the simulation results are well matched with the experimental data, with the maximal deviation not less than 7.5%. The results indicated that the propagating laser beam would be attenuated and distorted due to the scattering and absorption of raindrops, and the energy attenuation and pulse shape distortion strongly depended on the laser pulse widths.

  14. Heat pulse propagation studies in TFTR

    International Nuclear Information System (INIS)

    Fredrickson, E.D.; Callen, J.D.; Colchin, R.J.

    1986-02-01

    The time scales for sawtooth repetition and heat pulse propagation are much longer (10's of msec) in the large tokamak TFTR than in previous, smaller tokamaks. This extended time scale coupled with more detailed diagnostics has led us to revisit the analysis of the heat pulse propagation as a method to determine the electron heat diffusivity, chi/sub e/, in the plasma. A combination of analytic and computer solutions of the electron heat diffusion equation are used to clarify previous work and develop new methods for determining chi/sub e/. Direct comparison of the predicted heat pulses with soft x-ray and ECE data indicates that the space-time evolution is diffusive. However, the chi/sub e/ determined from heat pulse propagation usually exceeds that determined from background plasma power balance considerations by a factor ranging from 2 to 10. Some hypotheses for resolving this discrepancy are discussed. 11 refs., 19 figs., 1 tab

  15. Propagation Velocity of Solid Earth Tides

    Science.gov (United States)

    Pathak, S.

    2017-12-01

    One of the significant considerations in most of the geodetic investigations is to take into account the outcome of Solid Earth tides on the location and its consequent impact on the time series of coordinates. In this research work, the propagation velocity resulting from the Solid Earth tides between the Indian stations is computed. Mean daily coordinates for the stations have been computed by applying static precise point positioning technique for a day. The computed coordinates are used as an input for computing the tidal displacements at the stations by Gravity method along three directions at 1-minute interval for 24 hours. Further the baseline distances are computed between four Indian stations. Computation of the propagation velocity for Solid Earth tides can be done by the virtue of study of the concurrent effect of it in-between the stations of identified baseline distance along with the time consumed by the tides for reaching from one station to another. The propagation velocity helps in distinguishing the impact at any station if the consequence at a known station for a specific time-period is known. Thus, with the knowledge of propagation velocity, the spatial and temporal effects of solid earth tides can be estimated with respect to a known station. As theoretically explained, the tides generated are due to the position of celestial bodies rotating about Earth. So the need of study is to observe the correlation of propagation velocity with the rotation speed of the Earth. The propagation velocity of Solid Earth tides comes out to be in the range of 440-470 m/s. This velocity comes out to be in a good agreement with the Earth's rotation speed.

  16. A formalism for cosmic ray propagation studies

    International Nuclear Information System (INIS)

    Golden, R.L.; Badhwar, G.D.; Stephens, S.A.

    1975-01-01

    The continuity equation for cosmic ray propagation is used to derive a set of linear equations interrelating the fluxes of multiply charged nuclei as observed at any particular part of the galaxy. The derivation leads to model indepent definitions for cosmic ray storage time, mean density of target nuclei and effective mass traversed. The set of equations form a common framework for comparisons of theories and observations. As an illustration, it is shown that there exists a large class of propagation models which give the same result as the exponential path length model. (orig./BJ) [de

  17. Underwater Sound Propagation from Marine Pile Driving.

    Science.gov (United States)

    Reyff, James A

    2016-01-01

    Pile driving occurs in a variety of nearshore environments that typically have very shallow-water depths. The propagation of pile-driving sound in water is complex, where sound is directly radiated from the pile as well as through the ground substrate. Piles driven in the ground near water bodies can produce considerable underwater sound energy. This paper presents examples of sound propagation through shallow-water environments. Some of these examples illustrate the substantial variation in sound amplitude over time that can be critical to understand when computing an acoustic-based safety zone for aquatic species.

  18. Enhancement of in vitro Guayule propagation

    Science.gov (United States)

    Dastoor, M. N.; Schubert, W. W.; Petersen, G. R. (Inventor)

    1982-01-01

    A method for stimulating in vitro propagation of Guayule from a nutrient medium containing Guayule tissue by adding a substituted trialkyl amine bioinducing agent to the nutrient medium is described. Selective or differentiated propagation of shoots or callus is obtained by varying the amounts of substituted trialky amine present in the nutrient medium. The luxuriant growth provided may be processed for its poly isoprene content or may be transferred to a rooting medium for production of whole plants as identical clones of the original tissue. The method also provides for the production of large numbers of Guayule plants having identical desirable properties such as high polyisoprene levels.

  19. Heat and density pulse propagation in ASDEX

    International Nuclear Information System (INIS)

    Giannone, L.; Riedl, K.; Stroth, U.; Eberhagen, A.; Gruber, O.; Mertens, V.

    1990-01-01

    Experimental measurements of the electron thermal conductivity, derived from the radial propagation of the heat pulse generated by a sawtooth crash, have consistently yielded larger values than those obtained by power balance. It has been proposed that this discrepancy could be the result of the coupling of density and temperature perturbations. Numerical modelling of heat and density pulse propagation on ASDEX has been used to address this question. In addition, measurements at various electron densities and in hydrogen and deuterium were undertaken, with the aim of providing a broad base of experimental measurements for testing the various transport models proposed. (author) 9 refs., 1 fig

  20. Heat and density pulse propagation in ASDEX

    International Nuclear Information System (INIS)

    Giannone, L.; Riedel, K.; Stroth, U.; Eberhagen, A.; Gruber, O.; Mertens, V.

    1990-01-01

    Experimental measurements of the electron thermal conductivity, derived from the radial propagation of the heat pulse generated by a sawtooth crash, have consistently yielded larger values than those obtained by power balance. It has been proposed that this discrepancy could be the result of the coupling of density and temperature perturbations. Numerical modelling of heat and density pulse propagation on ASDEX has been used to address this question. In addition, measurements at various electron densities and in hydrogen and deuterium were undertaken, with the aim of providing a broad base of experimental measurements for testing the various transport models proposed. (orig.)

  1. Wave propagation and scattering in random media

    CERN Document Server

    Ishimaru, Akira

    1978-01-01

    Wave Propagation and Scattering in Random Media, Volume 2, presents the fundamental formulations of wave propagation and scattering in random media in a unified and systematic manner. The topics covered in this book may be grouped into three categories: waves in random scatterers, waves in random continua, and rough surface scattering. Random scatterers are random distributions of many particles. Examples are rain, fog, smog, hail, ocean particles, red blood cells, polymers, and other particles in a state of Brownian motion. Random continua are the media whose characteristics vary randomly an

  2. Photon Propagation through Linearly Active Dimers

    Directory of Open Access Journals (Sweden)

    José Delfino Huerta Morales

    2017-06-01

    Full Text Available We provide an analytic propagator for non-Hermitian dimers showing linear gain or losses in the quantum regime. In particular, we focus on experimentally feasible realizations of the PT -symmetric dimer and provide their mean photon number and second order two-point correlation. We study the propagation of vacuum, single photon spatially-separable, and two-photon spatially-entangled states. We show that each configuration produces a particular signature that might signal their possible uses as photon switches, semi-classical intensity-tunable sources, or spatially entangled sources to mention a few possible applications.

  3. Surface acoustic wave propagation in graphene film

    International Nuclear Information System (INIS)

    Roshchupkin, Dmitry; Plotitcyna, Olga; Matveev, Viktor; Kononenko, Oleg; Emelin, Evgenii; Irzhak, Dmitry; Ortega, Luc; Zizak, Ivo; Erko, Alexei; Tynyshtykbayev, Kurbangali; Insepov, Zinetula

    2015-01-01

    Surface acoustic wave (SAW) propagation in a graphene film on the surface of piezoelectric crystals was studied at the BESSY II synchrotron radiation source. Talbot effect enabled the visualization of the SAW propagation on the crystal surface with the graphene film in a real time mode, and high-resolution x-ray diffraction permitted the determination of the SAW amplitude in the graphene/piezoelectric crystal system. The influence of the SAW on the electrical properties of the graphene film was examined. It was shown that the changing of the SAW amplitude enables controlling the magnitude and direction of current in graphene film on the surface of piezoelectric crystals

  4. Propagation of ultrahigh-energy cosmic rays

    Energy Technology Data Exchange (ETDEWEB)

    Stanev, Todor [Bartol Research Institute and Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States)], E-mail: stanev@bartol.udel.edu

    2009-06-15

    We briefly describe the energy loss processes of ultrahigh-energy protons, heavier nuclei and {gamma}-rays in interactions with the universal photon fields of the Universe. We then discuss the modification of the accelerated cosmic-ray energy spectrum in propagation by the energy loss processes and the charged cosmic-ray scattering in the extragalactic magnetic fields. The energy lost by the ultrahigh-energy cosmic rays goes into {gamma}-rays and neutrinos that carry additional information about the sources of highest energy particles. The new experimental results of the HiRes and the Auger collaborations are discussed in view of the predictions from propagation calculations.

  5. Light propagation and interaction observed with electrons

    Energy Technology Data Exchange (ETDEWEB)

    Word, Robert C.; Fitzgerald, J.P.S.; Könenkamp, R., E-mail: rkoe@pdx.edu

    2016-01-15

    We discuss possibilities for a microscopic optical characterization of thin films and surfaces based on photoemission electron microscopy. We show that propagating light with wavelengths across the visible range can readily be visualized, and linear and non-linear materials properties can be evaluated non-invasively with nanometer spatial resolution. While femtosecond temporal resolution can be achieved in pump-probe-type experiments, the interferometric approach presented here has typical image frame times of ~200 fs. - Highlights: • Non-linear photoemission electron micrographs are analyzed. • Optical properties of transparent and metallic thin films are determined. • Light propagation, surface plasmon resonances and energy transfer are discussed.

  6. Optimization of directional elastic energy propagation

    DEFF Research Database (Denmark)

    Andreassen, Erik; Chang, Hannah R.; Ruzzene, Massimo

    2016-01-01

    The aim of this paper is to demonstrate how topology optimization can be used to design a periodically perforated plate, in order to obtain a tailored anisotropic group velocity profile. The main method is demonstrated on both low and high frequency bending wave propagation in an aluminum plate......, but is general in the sense that it could be used to design periodic structures with frequency dependent group velocity profiles for any kind of elastic wave propagation. With the proposed method the resulting design is manufacturable. Measurements on an optimized design compare excellently with the numerical...

  7. Sound Propagation An impedance Based Approach

    CERN Document Server

    Kim, Yang-Hann

    2010-01-01

    In Sound Propagation: An Impedance Based Approach , Professor Yang-Hann Kim introduces acoustics and sound fields by using the concept of impedance. Kim starts with vibrations and waves, demonstrating how vibration can be envisaged as a kind of wave, mathematically and physically. One-dimensional waves are used to convey the fundamental concepts. Readers can then understand wave propagation in terms of characteristic and driving point impedance. The essential measures for acoustic waves, such as dB scale, octave scale, acoustic pressure, energy, and intensity, are explained. These measures are

  8. Information and influence propagation in social networks

    CERN Document Server

    Chen, Wei; Lakshmanan, Laks V S

    2013-01-01

    Research on social networks has exploded over the last decade. To a large extent, this has been fueled by the spectacular growth of social media and online social networking sites, which continue growing at a very fast pace, as well as by the increasing availability of very large social network datasets for purposes of research. A rich body of this research has been devoted to the analysis of the propagation of information, influence, innovations, infections, practices and customs through networks. Can we build models to explain the way these propagations occur? How can we validate our models

  9. Demonstration of slow light propagation in an optical fiber under dual pump light with co-propagation and counter-propagation

    Science.gov (United States)

    Qiu, Wei; Liu, Jianjun; Wang, Yuda; Yang, Yujing; Gao, Yuan; Lv, Pin; Jiang, Qiuli

    2018-04-01

    In this paper, a general theory of coherent population oscillation effect in an Er3+ -doped fiber under the dual-frequency pumping laser with counter-propagation and co-propagation at room temperature is presented. Using the numerical simulation, in case of dual frequency light waves (1480 nm and 980 nm) with co-propagation and counter-propagation, we analyze the effect of the pump optical power ratio (M) on the group speed of light. The group velocity of light can be varied with the change of M. We research the time delay and fractional delay in an Er3+-doped fiber under the dual-frequency pumping laser with counter-propagation and co-propagation. Compared to the methods of the single pumping, the larger time delay can be got by using the technique of dual-frequency laser pumped fiber with co-propagation and counter-propagation.

  10. Structural studies of polypeptides: Mechanism of immunoglobin catalysis and helix propagation in hybrid sequence, disulfide containing peptides

    Energy Technology Data Exchange (ETDEWEB)

    Storrs, Richard Wood [Univ. of California, Berkeley, CA (United States)

    1992-08-01

    Catalytic immunoglobin fragments were studied Nuclear Magnetic Resonance spectroscopy to identify amino acid residues responsible for the catalytic activity. Small, hybrid sequence peptides were analyzed for helix propagation following covalent initiation and for activity related to the protein from which the helical sequence was derived. Hydrolysis of p-nitrophenyl carbonates and esters by specific immunoglobins is thought to involve charge complementarity. The pK of the transition state analog P-nitrophenyl phosphate bound to the immunoglobin fragment was determined by 31P-NMR to verify the juxtaposition of a positively charged amino acid to the binding/catalytic site. Optical studies of immunoglobin mediated photoreversal of cis, syn cyclobutane thymine dimers implicated tryptophan as the photosensitizing chromophore. Research shows the chemical environment of a single tryptophan residue is altered upon binding of the thymine dimer. This tryptophan residue was localized to within 20 Å of the binding site through the use of a nitroxide paramagnetic species covalently attached to the thymine dimer. A hybrid sequence peptide was synthesized based on the bee venom peptide apamin in which the helical residues of apamin were replaced with those from the recognition helix of the bacteriophage 434 repressor protein. Oxidation of the disufide bonds occured uniformly in the proper 1-11, 3-15 orientation, stabilizing the 434 sequence in an α-helix. The glycine residue stopped helix propagation. Helix propagation in 2,2,2-trifluoroethanol mixtures was investigated in a second hybrid sequence peptide using the apamin-derived disulfide scaffold and the S-peptide sequence. The helix-stop signal previously observed was not observed in the NMR NOESY spectrum. Helical connectivities were seen throughout the S-peptide sequence. The apamin/S-peptide hybrid binded to the S-protein (residues 21-166 of ribonuclease A) and reconstituted enzymatic activity.

  11. Structural studies of polypeptides: Mechanism of immunoglobin catalysis and helix propagation in hybrid sequence, disulfide containing peptides

    Energy Technology Data Exchange (ETDEWEB)

    Storrs, R.W.

    1992-08-01

    Catalytic immunoglobin fragments were studied Nuclear Magnetic Resonance spectroscopy to identify amino acid residues responsible for the catalytic activity. Small, hybrid sequence peptides were analyzed for helix propagation following covalent initiation and for activity related to the protein from which the helical sequence was derived. Hydrolysis of p-nitrophenyl carbonates and esters by specific immunoglobins is thought to involve charge complementarity. The pK of the transition state analog P-nitrophenyl phosphate bound to the immunoglobin fragment was determined by [sup 31]P-NMR to verify the juxtaposition of a positively charged amino acid to the binding/catalytic site. Optical studies of immunoglobin mediated photoreversal of cis, syn cyclobutane thymine dimers implicated tryptophan as the photosensitizing chromophore. Research shows the chemical environment of a single tryptophan residue is altered upon binding of the thymine dimer. This tryptophan residue was localized to within 20 [Angstrom] of the binding site through the use of a nitroxide paramagnetic species covalently attached to the thymine dimer. A hybrid sequence peptide was synthesized based on the bee venom peptide apamin in which the helical residues of apamin were replaced with those from the recognition helix of the bacteriophage 434 repressor protein. Oxidation of the disufide bonds occured uniformly in the proper 1-11, 3-15 orientation, stabilizing the 434 sequence in an [alpha]-helix. The glycine residue stopped helix propagation. Helix propagation in 2,2,2-trifluoroethanol mixtures was investigated in a second hybrid sequence peptide using the apamin-derived disulfide scaffold and the S-peptide sequence. The helix-stop signal previously observed was not observed in the NMR NOESY spectrum. Helical connectivities were seen throughout the S-peptide sequence. The apamin/S-peptide hybrid binded to the S-protein (residues 21-166 of ribonuclease A) and reconstituted enzymatic activity.

  12. IMPROVING PROPAGATION SUCCESS OF D. MELANOXYLON ...

    African Journals Online (AJOL)

    Mgina

    ABSTRACT. Dalbergia melanoxylon is a plant with valuable wood in the world and therefore is over harvested for timber while its regeneration is very low. The propagation efforts by techniques such as tissue culture or mycorrhiza have not been investigated which instigated conduction of this study. Soil and cuttings were ...

  13. Observing mode propagation inside a laser cavity

    CSIR Research Space (South Africa)

    Naidoo, Darryl

    2012-05-01

    Full Text Available components, to study the forward and backward propagating waves everywhere inside a laser cavity. We verify the previous theoretical-only prediction that the two fields may differ substantially in their amplitude profile, even for stable resonator systems, a...

  14. Interstellar propagation of low energy cosmic rays

    International Nuclear Information System (INIS)

    Cesarsky, C.J.

    1975-01-01

    Wave particles interactions prevent low energy cosmic rays from propagating at velocities much faster than the Alfven velocity, reducing their range by a factor of order 50. Therefore, supernovae remnants cannot fill the neutral portions of the interstellar medium with 2 MeV cosmic rays [fr

  15. Wave propagation in non-linear media

    NARCIS (Netherlands)

    Broer, L.J.F.

    1965-01-01

    The problem of the propagation of electromagnetic waves through solids is essentially one of interaction between light quanta and matter. The most fundamental and general treatment of this subject is therefore undoubtedly based on the quantummechanical theory of this interaction. Nevertheless, a

  16. Prestress mediates force propagation into the nucleus

    International Nuclear Information System (INIS)

    Hu Shaohua; Chen Jianxin; Butler, James P.; Wang Ning

    2005-01-01

    Several reports show that the nucleus is 10 times stiffer than the cytoplasm. Hence, it is not clear if intra-nuclear structures can be directly deformed by a load of physiologic magnitudes. If a physiologic load could not directly deform intra-nuclear structures, then signaling inside the nucleus would occur only via the mechanisms of diffusion or translocation. Using a synchronous detection approach, we quantified displacements of nucleolar structures in cultured airway smooth muscle cells in response to a localized physiologic load (∼0.4 μm surface deformation) via integrin receptors. The nucleolus exhibited significant displacements. Nucleolar structures also exhibited significant deformation, with the dominant strain being the bulk strain. Increasing the pre-existing tensile stress (prestress) in the cytoskeleton significantly increased the stress propagation efficiency to the nucleolus (defined as nucleolus displacement per surface deformation) whereas decreasing the prestress significantly lowered the stress propagation efficiency to the nucleolus. Abolishing the stress fibers/actin bundles by plating the cells on poly-L-lysine-coated dishes dramatically inhibited stress propagation to the nucleolus. These results demonstrate that the prestress in the cytoskeleton is crucial in mediating stress propagation to the nucleolus, with implications for direct mechanical regulation of nuclear activities and functions

  17. Wave propagation retrieval method for chiral metamaterials

    DEFF Research Database (Denmark)

    Andryieuski, Andrei; Malureanu, Radu; Lavrinenko, Andrei

    2010-01-01

    In this paper we present the wave propagation method for the retrieving of effective properties of media with circularly polarized eigenwaves, in particularly for chiral metamaterials. The method is applied for thick slabs and provides bulk effective parameters. Its strong sides are the absence...

  18. Nonlinear propagation in fusion laser systems

    International Nuclear Information System (INIS)

    Bliss, E.S.; Glass, A.J.; Glaze, J.A.

    1977-11-01

    This report was assembled to provide a brief review of the historical development of the study of self-focusing and nonlinear light propagation and its impact on the design of large, Nd-glass lasers for fusion research. No claim to completeness is made, but we feel that the enclosed summary does not miss many of the major developments in the field

  19. A new exact quantum mechanical propagator

    NARCIS (Netherlands)

    Wiegel, F.W.; van Andel, P.W.

    1987-01-01

    The authors derive a closed-form expression for the time-dependent propagator for a quantum mechanical particle which is subject to an external force which is the sum of (i) a reflecting half-plane barrier with a straight edge, and (ii) a harmonic force pointing towards a point of the edge. This new

  20. Generation and propagation of synchro - Cherenkov radiation

    International Nuclear Information System (INIS)

    Heintzmann, H.; Novello, M.; Schruefer, E.

    1981-01-01

    Particles moving along the magnetic field lines emit under favorable conditions Cherenkov radiation in a cold, rarefied plasma. A peculiar phenomenon occurs for curved magnetic fields: in for example a toroidal magnetic field the radiation spirals inward and approaches a resonance. Both the generation and the study of the propagation of these Cherenkov modes appear to be within reach of present technology. (Author) [pt

  1. Variation principle for nonlinear wave propagation

    International Nuclear Information System (INIS)

    Watanabe, T.; Lee, Y.C.; Nishikawa, Kyoji; Hojo, H.; Yoshida, Y.

    1976-01-01

    Variation principle is derived which determines stationary nonlinear propagation of electrostatic waves in the self-consistent density profile. Example is given for lower-hybrid waves and the relation to the variation principle for the Lagrangian density of electromagnetic fluids is discussed

  2. Measuring propagation speed of Coulomb fields

    Energy Technology Data Exchange (ETDEWEB)

    Sangro, R. de; Finocchiaro, G.; Patteri, P.; Piccolo, M.; Pizzella, G. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali di Frascati, Frascati (Italy)

    2015-03-01

    The problem of gravity propagation has been subject of discussion for quite a long time: Newton, Laplace and, in relatively more modern times, Eddington pointed out that, if gravity propagated with finite velocity, planet motion around the sun would become unstable due to a torque originating from time lag of the gravitational interactions. Such an odd behavior can be found also in electromagnetism, when one computes the propagation of the electric fields generated by a set of uniformly moving charges. As a matter of fact the Lienard-Weichert retarded potential leads to the same formula as the one obtained assuming that the electric field propagate with infinite velocity. The Feynman explanation for this apparent paradox was based on the fact that uniform motions last indefinitely. To verify such an explanation, we performed an experiment to measure the time/space evolution of the electric field generated by an uniformly moving electron beam. The results we obtain, on a finite lifetime kinematical state, are compatible with an electric field rigidly carried by the beam itself. (orig.)

  3. An Immunization Strategy Based on Propagation Mechanism

    Directory of Open Access Journals (Sweden)

    Yixin Zhu

    2014-01-01

    Full Text Available With the ubiquity of smart phones, wearable equipment, and wireless sensors, the topologies of networks composed by them change along with time. The immunization strategies in which network immune nodes are chosen by analyzing the static aggregation network topologies have been challenged. The studies about interaction propagations between two pathogens show that the interaction can change propagation threshold and the final epidemic size of each other, which provides a new thinking of immunization method. The eradication or inhibition of the virus can be achieved through the spread of its opposite party. Here, we put forward an immunization strategy whose implementation does not depend on the analysis of network topology. The immunization agents are randomly placed on a few of individuals of network and spread out from these individuals on network in a propagation method. The immunization agents prevent virus infecting their habitat nodes with certain immune success rate. The analysis and simulation of evolution equation of the model show that immune propagation has a significant impact on the spread threshold and steady-state density of virus on a finite size of BA networks. Simulations on some real-world networks also suggest that the immunization strategy is feasible and effective.

  4. Satellite-to-ground radiowave propagation

    CERN Document Server

    Allnutt, JE

    2011-01-01

    This book is a follow up to the award winning first edition and is written as a comprehensive guide for those who need to obtain a working knowledge of radiowave propagation on satellite-to-ground links at frequencies above 1 GHz, and as a reference book for experts in the field.

  5. Slow light pulse propagation in dispersive media

    DEFF Research Database (Denmark)

    Nielsen, Torben Roland; Mørk, Jesper; Lavrinenko, Andrei

    2009-01-01

    broadening or break-up of the pulse may be observed. The transition from linear to nonlinear pulse propagation is quantified in terms of the spectral width of the pulse. To cite this article: T.R. Nielsen et al., C. R. Physique 10 (2009). (C) 2009 Academie des sciences. Published by Elsevier Masson SAS. All...... rights reserved....

  6. Propagation by Cuttings, Layering and Division

    OpenAIRE

    Relf, Diane; Ball, Elizabeth Carter

    2009-01-01

    The major methods of asexual propagation are cuttings, layering, division, and budding/grafting. Cuttings involve rooting a severed piece of the parent plant; layering involves rooting a part of the parent and then severing it; and budding and grafting are joining two plant parts from different varieties.

  7. Wave propagation in complex structures with LEGO

    NARCIS (Netherlands)

    Lancellotti, V.; Hon, de B.P.; Tijhuis, A.G.

    2012-01-01

    We present the extension of the linear embedding via Green's operators (LEGO) scheme to problems that involve elementary sources localized inside complex structures made of different dielectric media with inclusions. We show how this new feature allows solving problems of wave propagation within,

  8. Propagation of coherent light pulses with PHASE

    Science.gov (United States)

    Bahrdt, J.; Flechsig, U.; Grizzoli, W.; Siewert, F.

    2014-09-01

    The current status of the software package PHASE for the propagation of coherent light pulses along a synchrotron radiation beamline is presented. PHASE is based on an asymptotic expansion of the Fresnel-Kirchhoff integral (stationary phase approximation) which is usually truncated at the 2nd order. The limits of this approximation as well as possible extensions to higher orders are discussed. The accuracy is benchmarked against a direct integration of the Fresnel-Kirchhoff integral. Long range slope errors of optical elements can be included by means of 8th order polynomials in the optical element coordinates w and l. Only recently, a method for the description of short range slope errors has been implemented. The accuracy of this method is evaluated and examples for realistic slope errors are given. PHASE can be run either from a built-in graphical user interface or from any script language. The latter method provides substantial flexibility. Optical elements including apertures can be combined. Complete wave packages can be propagated, as well. Fourier propagators are included in the package, thus, the user may choose between a variety of propagators. Several means to speed up the computation time were tested - among them are the parallelization in a multi core environment and the parallelization on a cluster.

  9. Vertical laser beam propagation through the troposphere

    Science.gov (United States)

    Minott, P. O.; Bufton, J. L.; Schaefer, W. H.; Grolemund, D. A.

    1974-01-01

    The characteristics of the earth's atmosphere and its effects upon laser beams was investigated in a series of balloon borne, optical propagation experiments. These experiments were designed to simulate the space to ground laser link. An experiment to determine the amplitude fluctuation, commonly called scintillation, caused by the atmosphere was described.

  10. Strategies for Seed Propagation of Native Forbs

    Science.gov (United States)

    Susan E. Meyer

    2006-01-01

    Native forbs are an increasingly important component of container production for many public and private nurseries. Propagators are often called upon to grow species with unknown requirements. A systematic approach is required to obtain plants from seeds of these species, beginning with determining what is a propagule and evaluating seed quality. Next, seed dormancy...

  11. Accelerating Generalized Polygon Beams and Their Propagation

    International Nuclear Information System (INIS)

    Zhang Yun-Tian; Zhang Zhi-Gang; Cheng Teng; Zhang Qing-Chuan; Wu Xiao-Ping

    2015-01-01

    Accelerating beams with intensity cusps and exotic topological properties are drawing increasing attention as they have extensive uses in many intriguing fields. We investigate the structural features of accelerating polygon beams, show their generalized mathematical form theoretically, and discuss the even-numbered polygon beams. Furthermore, we also carry out the experiment and observe the intensity evolution during their propagation

  12. Electromagnetic Wave Propagation in Random Media

    DEFF Research Database (Denmark)

    Pécseli, Hans

    1984-01-01

    The propagation of a narrow frequency band beam of electromagnetic waves in a medium with randomly varying index of refraction is considered. A novel formulation of the governing equation is proposed. An equation for the average Green function (or transition probability) can then be derived...

  13. On propagation of radiation in crystals

    International Nuclear Information System (INIS)

    Buzek, V.; Grigorijev, V.I.

    1984-11-01

    The description of the propagation of the photons in the crystal is given in the framework of a quantum field-theoretical model that can be solved exactly. Besides this, the quantum version of the Ewald-Oseen extinction theorem is proved. (author)

  14. Modeling of ultrasound propagation through contrast agents

    NARCIS (Netherlands)

    Grootens, J.J.F.A.H.; Mischi, M.; Böhmer, M.; Korsten, H.; Aarts, R.M.; Vander Sloten, Jos; Verdonck, Pascal; Nyssen, Marc

    2008-01-01

    In the past years many advances have been made in the detection of ultrasound contrast agents (UCA) by exploiting their nonlinear behavior. However, little attention has been paid to the nonlinear distortion of ultrasound (US) waves propagating through contrast media. The aim of this study is to

  15. Simulation of action potential propagation in plants.

    Science.gov (United States)

    Sukhov, Vladimir; Nerush, Vladimir; Orlova, Lyubov; Vodeneev, Vladimir

    2011-12-21

    Action potential is considered to be one of the primary responses of a plant to action of various environmental factors. Understanding plant action potential propagation mechanisms requires experimental investigation and simulation; however, a detailed mathematical model of plant electrical signal transmission is absent. Here, the mathematical model of action potential propagation in plants has been worked out. The model is a two-dimensional system of excitable cells; each of them is electrically coupled with four neighboring ones. Ion diffusion between excitable cell apoplast areas is also taken into account. The action potential generation in a single cell has been described on the basis of our previous model. The model simulates active and passive signal transmission well enough. It has been used to analyze theoretically the influence of cell to cell electrical conductivity and H(+)-ATPase activity on the signal transmission in plants. An increase in cell to cell electrical conductivity has been shown to stimulate an increase in the length constant, the action potential propagation velocity and the temperature threshold, while the membrane potential threshold being weakly changed. The growth of H(+)-ATPase activity has been found to induce the increase of temperature and membrane potential thresholds and the reduction of the length constant and the action potential propagation velocity. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. Proceedings of the Twentieth NASA Propagation Experimenters Meeting (NAPEX XX) and the Advanced Communications Technology Satellite (ACTS) Propagation Studies Miniworkshop

    Science.gov (United States)

    Golshan, Nassar (Editor)

    1996-01-01

    The NASA Propagation Experimenters (NAPEX) Meeting and associated Advanced Communications Technology Satellite (ACTS) Propagation Studies Miniworkshop convene yearly to discuss studies supported by the NASA Propagation Program. Representatives from the satellite communications (satcom)industry, academia, and government with an interest in space-ground radio wave propagation have peer discussion of work in progress, disseminate propagation results, and interact with the satcom industry. NAPEX XX, in Fairbanks, Alaska, June 4-5, 1996, had three sessions: (1) "ACTS Propagation Study: Background, Objectives, and Outcomes," covered results from thirteen station-years of Ka-band experiments; (2) "Propagation Studies for Mobile and Personal Satellite Applications," provided the latest developments in measurement, modeling, and dissemination of propagation phenomena of interest to the mobile, personal, and aeronautical satcom industry; and (3)"Propagation Research Topics," covered a range of topics including space/ground optical propagation experiments, propagation databases, the NASA Propagation Web Site, and revision plans for the NASA propagation effects handbooks. The ACTS Miniworkshop, June 6, 1996, covered ACTS status, engineering support for ACTS propagation terminals, and the ACTS Propagation Data Center. A plenary session made specific recommendations for the future direction of the program.

  17. NASA Lunar Base Wireless System Propagation Analysis

    Science.gov (United States)

    Hwu, Shian U.; Upanavage, Matthew; Sham, Catherine C.

    2007-01-01

    There have been many radio wave propagation studies using both experimental and theoretical techniques over the recent years. However, most of studies have been in support of commercial cellular phone wireless applications. The signal frequencies are mostly at the commercial cellular and Personal Communications Service bands. The antenna configurations are mostly one on a high tower and one near the ground to simulate communications between a cellular base station and a mobile unit. There are great interests in wireless communication and sensor systems for NASA lunar missions because of the emerging importance of establishing permanent lunar human exploration bases. Because of the specific lunar terrain geometries and RF frequencies of interest to the NASA missions, much of the published literature for the commercial cellular and PCS bands of 900 and 1800 MHz may not be directly applicable to the lunar base wireless system and environment. There are various communication and sensor configurations required to support all elements of a lunar base. For example, the communications between astronauts, between astronauts and the lunar vehicles, between lunar vehicles and satellites on the lunar orbits. There are also various wireless sensor systems among scientific, experimental sensors and data collection ground stations. This presentation illustrates the propagation analysis of the lunar wireless communication and sensor systems taking into account the three dimensional terrain multipath effects. It is observed that the propagation characteristics are significantly affected by the presence of the lunar terrain. The obtained results indicate the lunar surface material, terrain geometry and antenna location are the important factors affecting the propagation characteristics of the lunar wireless systems. The path loss can be much more severe than the free space propagation and is greatly affected by the antenna height, surface material and operating frequency. The

  18. α-deuterium isotope effects in benzyl halides. 2. Reaction of nucleophiles with substituted benzyl bromides. Evidence for a change in transition-state structure with electron-donating substituents

    International Nuclear Information System (INIS)

    Vitullo, V.P.; Grabowski, J.; Sridharan, S.

    1980-01-01

    Rates and α-D isotope effects have been determined for the following substrates and nucleophiles: p-methoxybenzyl bromide (Et 3 N, SCN - , N 3 - , OH - , S 2 O 3 2- ), benzyl bromide (Et 3 N, SCN - , N 3 - , OH - , S 2 O 3 2- ), and p-nitrobenzyl bromide (Et 3 N, SCN - , N 3 - , S 2 O 3 2- ). In nearly all cases the second-order rate constant for each nucleophile goes through a minimum for the unsubstituted compound while the α-D isotope increases monotonically in the squence p-NO 2 > p-H > p-OCH 3 . These results are consistent with an increasing looseness of the S/sub N/2 transition state as the substituent on the aromatic ring becomes more electron donating. 4 figures, 3 tables

  19. Kinetic study on alkaline hydrolysis of Y-substituted phenyl X-substituted benzenesulfonates: Effects of changing nucleophile from azide to hydroxide ion on reactivity and transition-state structure

    International Nuclear Information System (INIS)

    Moon, Ji Hyun; Kim, Min Young; Han, So Yeop; Um, Ik Hwan

    2015-01-01

    Second-order rate constants (math formula) for alkaline hydrolysis of 2,4-dinitrophenyl X-substituted benzenesulfonates (1a–1f) and Y-substituted phenyl 4-nitrobezenesulfonates (2a–2g) have been measured spectrophotometrically. Comparison of math formula with the math formula values reported previously for the corresponding reactions with math formula has revealed that OH [BOND] is only 10"3-fold more reactive than math formula, although the former is 11 pK _a units more basic than the latter. The Yukawa–Tsuno plot for the reactions of 1a–1f results in an excellent linear correlation with ρ_X = 2.09 and r = 0.41. The Brønsted-type plot for the reactions of 2a–2g is linear with β_l_g = −0.51, which is typical for reactions reported to proceed through a concerted mechanism. The Yukawa–Tsuno plot for the reactions of 2a–2g exhibits excellent linearity with ρ_Y = 1.85 and r = 0.25, indicating that a partial negative charge develops on the O atom of the leaving group in the transition state. Thus, the alkaline hydrolysis of 1a–1f and 2a–2g has been concluded to proceed through a concerted mechanism. Comparison of the ρ_X and β_l_g values for the reactions with math formula ions suggests that the reactions with hydroxide ion proceed through a tighter transition-state structure than those with azide ion

  20. Transition state theory thermal rate constants and RRKM-based branching ratios for the N((2)D) + CH(4) reaction based on multi-state and multi-reference ab initio calculations of interest for the Titan's chemistry.

    Science.gov (United States)

    Ouk, Chanda-Malis; Zvereva-Loëte, Natalia; Scribano, Yohann; Bussery-Honvault, Béatrice

    2012-10-30

    Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then compared with previous PMP4, CCSD(T), W1, and DFT/B3LYP studies. Large relative differences are observed in particular for the transition state in the entrance channel resolving the disagreement between previous ab initio calculations. We confirm the existence of a small but positive potential barrier (3.86 ± 0.84 kJ mol(-1) (MR-AQCC) and 3.89 kJ mol(-1) (MRCI+P)) in the entrance channel of the title reaction. The correlation is seen to change significantly the energetic position of the two minima and five saddle points of this system together with the dissociation channels but not their relative order. The influence of the electronic correlation into the energetic of the system is clearly demonstrated by the thermal rate constant evaluation and it temperature dependance by means of the transition state theory. Indeed, only MRCI values are able to reproduce the experimental rate constant of the title reaction and its behavior with temperature. Similarly, product branching ratios, evaluated by means of unimolecular RRKM theory, confirm the NH production of Umemoto et al., whereas previous works based on less accurate ab initio calculations failed. We confirm the previous findings that the N((2)D) + CH(4) reaction proceeds via an insertion-dissociation mechanism and that the dominant product channels are CH(2)NH + H and CH(3) + NH. Copyright © 2012 Wiley Periodicals, Inc.

  1. Action potential propagation: ion current or intramembrane electric field?

    Science.gov (United States)

    Martí, Albert; Pérez, Juan J; Madrenas, Jordi

    2018-01-01

    The established action potential propagation mechanisms do not satisfactorily explain propagation on myelinated axons given the current knowledge of biological channels and membranes. The flow across ion channels presents two possible effects: the electric potential variations across the lipid bilayers (action potential) and the propagation of an electric field through the membrane inner part. The proposed mechanism is based on intra-membrane electric field propagation, this propagation can explain the action potential saltatory propagation and its constant delay independent of distance between Ranvier nodes in myelinated axons.

  2. Propagation speed of gamma radiation in brass

    International Nuclear Information System (INIS)

    Cavalcante, Jose T.P.D.; Silva, Paulo R.J.; Saitovich, Henrique

    2009-01-01

    The propagation speed (PS) of visible light -represented by a short frequency range in the large frame of electromagnetic radiations (ER) frequencies- in air was measured during the last century, using a great deal of different methods, with high precision results being achieved. Presently, a well accepted value, with very small uncertainty, is c= 299,792.458 Km/s) (c reporting to the Latin word celeritas: 'speed swiftness'). When propagating in denser material media (MM), such value is always lower when compared to the air value, with the propagating MM density playing an important role. Until present, such studies focusing propagation speeds, refractive indexes, dispersions were specially related to visible light, or to ER in wavelengths ranges dose to it, and with a transparent MM. A first incursion in this subject dealing with γ-rays was performed using an electronic coincidence counting system, when the value of it's PS was measured in air, C γ(air) 298,300.15 Km/s; a method that went on with later electronic improvements. always in air. To perform such measurements the availability of a γ-radiation source in which two γ-rays are emitted simultaneously in opposite directions -as already used as well as applied in the present case- turns out to be essential to the feasibility of the experiment, as far as no reflection techniques could be used. Such a suitable source was the positron emitter 22 Na placed in a thin wall metal container in which the positrons are stopped and annihilated when reacting with the medium electrons, in such way originating -as it is very well established from momentum/energy conservation laws - two gamma-rays, energy 511 KeV each, both emitted simultaneously in opposite directions. In all the previous experiments were used photomultiplier detectors coupled to NaI(Tl) crystal scintillators, which have a good energy resolution but a deficient time resolution for such purposes. Presently, as an innovative improvement, were used BaF 2

  3. Efficient Geometric Sound Propagation Using Visibility Culling

    Science.gov (United States)

    Chandak, Anish

    2011-07-01

    Simulating propagation of sound can improve the sense of realism in interactive applications such as video games and can lead to better designs in engineering applications such as architectural acoustics. In this thesis, we present geometric sound propagation techniques which are faster than prior methods and map well to upcoming parallel multi-core CPUs. We model specular reflections by using the image-source method and model finite-edge diffraction by using the well-known Biot-Tolstoy-Medwin (BTM) model. We accelerate the computation of specular reflections by applying novel visibility algorithms, FastV and AD-Frustum, which compute visibility from a point. We accelerate finite-edge diffraction modeling by applying a novel visibility algorithm which computes visibility from a region. Our visibility algorithms are based on frustum tracing and exploit recent advances in fast ray-hierarchy intersections, data-parallel computations, and scalable, multi-core algorithms. The AD-Frustum algorithm adapts its computation to the scene complexity and allows small errors in computing specular reflection paths for higher computational efficiency. FastV and our visibility algorithm from a region are general, object-space, conservative visibility algorithms that together significantly reduce the number of image sources compared to other techniques while preserving the same accuracy. Our geometric propagation algorithms are an order of magnitude faster than prior approaches for modeling specular reflections and two to ten times faster for modeling finite-edge diffraction. Our algorithms are interactive, scale almost linearly on multi-core CPUs, and can handle large, complex, and dynamic scenes. We also compare the accuracy of our sound propagation algorithms with other methods. Once sound propagation is performed, it is desirable to listen to the propagated sound in interactive and engineering applications. We can generate smooth, artifact-free output audio signals by applying

  4. International Conference on Dynamic Crack Propagation

    CERN Document Server

    1973-01-01

    The planning meeting for a conference on Dynamic Crack Propagation was held at M.LT. in February 1971 and attended by research workers from several industrial, governmental and academic organizations. It was felt that a more specialized meeting would provide a better opportunity for both U.S. and foreign researchers to exchange their ideas and views on dynamic fracture, a subject which is seldom emphasized in national or international fracture conferences. Dynamic crack propagation has been a concern to specialists in many fields: continuum mechanics, metallurgy, geology, polymer chemistry, orthopedics, applied mathematics, as well as structural design and testing. It impinges on a wide variety of problems such as rock breaking and earthquakes, pressure vessels and line pipes, comminution and the per­ formance of armament and ordnance, etc. Advances have been numerous, covering theories and experiments from both the microscopic and macro­ scopic points of view. Hence, the need for comparing the theoretical ...

  5. Submillimeter wave propagation in tokamak plasmas

    International Nuclear Information System (INIS)

    Ma, C.H.; Hutchinson, D.P.; Staats, P.A.; Vander Sluis, K.L.; Mansfield, D.K.; Park, H.; Johnson, L.C.

    1985-01-01

    The propagation of submillimeter-waves (smm) in tokamak plasmas has been investigated both theoretically and experimentally to ensure successful measurements of electron density and plasma current distributions in tokamak devices. Theoretical analyses have been carried out to study the polarization of the smm waves in TFTR and ISX-B tokamaks. A multichord smm wave interferometer/polarimeter system has been employed to simultaneously measure the line electron density and poloidal field-induced Faraday rotation in the ISX-B tokamak. The experimental study on TFTR is under way. Computer codes have been developed and have been used to study the wave propagation and to reconstruct the distributions of plasma current and density from the measured data. The results are compared with other measurements

  6. Cavitation propagation in water under tension

    Science.gov (United States)

    Noblin, Xavier; Yip Cheung Sang, Yann; Pellegrin, Mathieu; Materials and Complex Fluids Team

    2012-11-01

    Cavitation appears when pressure decreases below vapor pressure, generating vapor bubbles. It can be obtain in dynamical ways (acoustic, hydraulic) but also in quasi-static conditions. This later case is often observed in nature, in trees, or during the ejection of ferns spores. We study the cavitation bubbles nucleation dynamics and its propagation in a confined microfabricated media. This later is an ordered array of microcavities made in hydrogel filled with water. When the system is put into dry air, it dehydrates, water leaves the cavities and tension (negative pressure) builds in the cavities. This can be sustained up to a critical pressure (of order -20 MPa), then cavitation bubbles appear. We follow the dynamics using ultra high speed imaging. Events with several bubbles cavitating in a few microseconds could be observed along neighboring cells, showing a propagation phenomenon that we discuss. ANR CAVISOFT 2010-JCJC-0407 01.

  7. Radial propagation of microturbulence in tokamaks

    International Nuclear Information System (INIS)

    Garbet, X.; Laurent, L.; Roubin, J.P.; Samain, A.

    1992-01-01

    Energy confinement time in tokamaks exhibits a clear dependence on global plasma parameters. This is not the case for transport coefficients; their dependence on local plasma parameters cannot be precisely established. The aim of the present paper is to give a possible explanation of this behaviour; turbulence propagates radially because of departure from cylindrical geometry. This implies that the turbulence level at a given point and hence transport coefficients are not only functions of local plasma parameters. A quantitative estimate of the propagation velocity is derived from a Lagrangian formalism. Two cases are considered: the effect of toroidicity and the effect of non linear mode-mode coupling. The consequences of this model are discussed. This process does not depend on the type of instability. For the sake of simplicity only electrostatic perturbations are considered

  8. Isobar propagation in nuclei and collective effects

    International Nuclear Information System (INIS)

    Moniz, E.J.; Massachusetts Inst. of Tech., Cambridge

    1979-01-01

    Pion-nucleus and photonuclear reactions at intermediate energy provide a means for studying the dynamics of Δ propagation in the nuclear medium. Our discussion will be limited to (π,π), (γ,π) and (γ,γ) reactions leaving the nucleus in the ground state. Following a comment on the collectivity of the Δ-hole doorway states, a brief summary of what we have learned about Δ-nucleus dynamics from such reactions will be given. Emphasis will be placed on the connection of different aspects of the dynamics to specific inclusive reactions. Finally, the importance of multistep reaction mechanisms and of the interplay between Δ propagation and nuclear degrees of freedom will be discussed. (KBE) 891 KBE/KBE 892 ARA

  9. Submillimeter wave propagation in tokamak plasmas

    International Nuclear Information System (INIS)

    Ma, C.H.; Hutchinson, D.P.; Staats, P.A.; Vander Sluis, K.L.; Mansfield, D.K.; Park, H.; Johnson, L.C.

    1986-01-01

    Propagation of submillimeter waves (smm) in tokamak plasma was investigated both theoretically and experimentally to ensure successful measurements of electron density and plasma current distributions in tokamak devices. Theoretical analyses were carried out to study the polarization of the smm waves in TFTR and ISX-B tokamaks. A multichord smm wave interferometer/polarimeter system was employed to simultaneously measure the line electron density and poloidal field-induced Faraday rotation in the ISX-B tokamak. The experimental study on TFTR is under way. Computer codes were developed and have been used to study the wave propagation and to reconstruct the distributions of plasma current and density from the measured data. The results are compared with other measurements. 5 references, 2 figures

  10. Belief Propagation Algorithm for Portfolio Optimization Problems.

    Science.gov (United States)

    Shinzato, Takashi; Yasuda, Muneki

    2015-01-01

    The typical behavior of optimal solutions to portfolio optimization problems with absolute deviation and expected shortfall models using replica analysis was pioneeringly estimated by S. Ciliberti et al. [Eur. Phys. B. 57, 175 (2007)]; however, they have not yet developed an approximate derivation method for finding the optimal portfolio with respect to a given return set. In this study, an approximation algorithm based on belief propagation for the portfolio optimization problem is presented using the Bethe free energy formalism, and the consistency of the numerical experimental results of the proposed algorithm with those of replica analysis is confirmed. Furthermore, the conjecture of H. Konno and H. Yamazaki, that the optimal solutions with the absolute deviation model and with the mean-variance model have the same typical behavior, is verified using replica analysis and the belief propagation algorithm.

  11. Alternative model of thrust-fault propagation

    Science.gov (United States)

    Eisenstadt, Gloria; de Paor, Declan G.

    1987-07-01

    A widely accepted explanation for the geometry of thrust faults is that initial failures occur on deeply buried planes of weak rock and that thrust faults propagate toward the surface along a staircase trajectory. We propose an alternative model that applies Gretener's beam-failure mechanism to a multilayered sequence. Invoking compatibility conditions, which demand that a thrust propagate both upsection and downsection, we suggest that ramps form first, at shallow levels, and are subsequently connected by flat faults. This hypothesis also explains the formation of many minor structures associated with thrusts, such as backthrusts, wedge structures, pop-ups, and duplexes, and provides a unified conceptual framework in which to evaluate field observations.

  12. Quench propagation in the SSC dipole magnets

    International Nuclear Information System (INIS)

    Lopez, G.; Snitchler, G.

    1990-09-01

    The effects of quench propagation are modeled in 40mm and 50mm diameter collider dipole magnet designs. A comparative study of the cold diode (passive) and quench heater (active) protection schemes will be presented. The SSCQ modeling program accurately simulates the axial quench velocity and uses phenomenological time delays for turn-to-turn transverse propagation. The axial quench velocity is field dependent and consequently, each conductor's quench profile is tracked separately. No symmetry constraints are employed and the distribution of the temperatures along the conductor differs from the adiabatic approximation. A single magnet has a wide margin of self protection which suggests that passive protection schemes must be considered. 6 refs., 3 figs., 1 tab

  13. Unidirectional reflectionless light propagation at exceptional points

    Directory of Open Access Journals (Sweden)

    Huang Yin

    2017-05-01

    Full Text Available In this paper, we provide a comprehensive review of unidirectional reflectionless light propagation in photonic devices at exceptional points (EPs. EPs, which are branch point singularities of the spectrum, associated with the coalescence of both eigenvalues and corresponding eigenstates, lead to interesting phenomena, such as level repulsion and crossing, bifurcation, chaos, and phase transitions in open quantum systems described by non-Hermitian Hamiltonians. Recently, it was shown that judiciously designed photonic synthetic matters could mimic the complex non-Hermitian Hamiltonians in quantum mechanics and realize unidirectional reflection at optical EPs. Unidirectional reflectionlessness is of great interest for optical invisibility. Achieving unidirectional reflectionless light propagation could also be potentially important for developing optical devices, such as optical network analyzers. Here, we discuss unidirectional reflectionlessness at EPs in both parity-time (PT-symmetric and non-PT-symmetric optical systems. We also provide an outlook on possible future directions in this field.

  14. Design Against Propagating Shear Failure in Pipelines

    Science.gov (United States)

    Leis, B. N.; Gray, J. Malcolm

    Propagating shear failure can occur in gas and certain hazardous liquid transmission pipelines, potentially leading to a large long-burning fire and/or widespread pollution, depending on the transported product. Such consequences require that the design of the pipeline and specification of the steel effectively preclude the chance of propagating shear failure. Because the phenomenology of such failures is complex, design against such occurrences historically has relied on full-scale demonstration experiments coupled with empirically calibrated analytical models. However, as economic drivers have pushed toward larger diameter higher pressure pipelines made of tough higher-strength grades, the design basis to ensure arrest has been severely compromised. Accordingly, for applications where the design basis becomes less certain, as has occurred increasing as steel grade and toughness has increased, it has become necessary to place greater reliance on the use and role of full-scale testing.

  15. Obliquely propagating dust-density waves

    International Nuclear Information System (INIS)

    Piel, A.; Arp, O.; Klindworth, M.; Melzer, A.

    2008-01-01

    Self-excited dust-density waves are experimentally studied in a dusty plasma under microgravity. Two types of waves are observed: a mode inside the dust volume propagating in the direction of the ion flow and another mode propagating obliquely at the boundary between the dusty plasma and the space charge sheath. The dominance of oblique modes can be described in the frame of a fluid model. It is shown that the results fom the fluid model agree remarkably well with a kinetic electrostatic model of Rosenberg [J. Vac. Sci. Technol. A 14, 631 (1996)]. In the experiment, the instability is quenched by increasing the gas pressure or decreasing the dust density. The critical pressure and dust density are well described by the models

  16. Sound propagation in elongated superfluid fermionic clouds

    International Nuclear Information System (INIS)

    Capuzzi, P.; Vignolo, P.; Federici, F.; Tosi, M. P.

    2006-01-01

    We use hydrodynamic equations to study sound propagation in a superfluid Fermi gas at zero temperature inside a strongly elongated cigar-shaped trap, with main attention to the transition from the BCS to the unitary regime. First, we treat the role of the radial density profile in the limit of a cylindrical geometry and then evaluate numerically the effect of the axial confinement in a configuration in which a hole is present in the gas density at the center of the trap. We find that in a strongly elongated trap the speed of sound in both the BCS and the unitary regime differs by a factor √(3/5) from that in a homogeneous three-dimensional superfluid. The predictions of the theory could be tested by measurements of sound-wave propagation in a setup such as that exploited by Andrews et al. [Phys. Rev. Lett. 79, 553 (1997)] for an atomic Bose-Einstein condensate

  17. Harmonic surface wave propagation in plasma

    International Nuclear Information System (INIS)

    Shivarova, A.; Stoychev, T.

    1980-01-01

    Second order harmonic surface waves generated by one fundamental high-frequency surface wave are investigated experimentally in gas discharge plasma. Two types of harmonic waves of equal frequency, associated with the linear dispersion relation and the synchronism conditions relatively propagate. The experimental conditions and the different space damping rates of the waves ensure the existence of different spatial regions (consecutively arranged along the plasma column) of a dominant propagation of each one of these two waves. Experimental data are obtained both for the wavenumbers and the space damping rates by relatively precise methods for wave investigations such as the methods of time-space diagrams and of phase shift measurements. The results are explained by the theoretical model for nonlinear mixing of dispersive waves. (author)

  18. Mechanically driven interface propagation in biological tissues

    International Nuclear Information System (INIS)

    Ranft, Jonas; Joanny, Jean-François; Aliee, Maryam; Jülicher, Frank; Prost, Jacques

    2014-01-01

    Many biological tissues consist of more than one cell type. We study the dynamics of an interface between two different cell populations as it occurs during the growth of a tumor in a healthy host tissue. Recent work suggests that the rates of cell division and cell death are under mechanical control, characterized by a homeostatic pressure. The difference in the homeostatic pressures of two cell types drives the propagation of the interface, corresponding to the invasion of one cell type into the other. We derive a front propagation equation that takes into account the coupling between cell number balance and tissue mechanics. We show that in addition to pulled fronts, pushed-front solutions occur as a result of convection driven by mechanics. (paper)

  19. M2 qualify laser beam propagation

    International Nuclear Information System (INIS)

    Abdelhalim, Bencheikh; Mohamed, Bouafia

    2010-01-01

    One of the most important properties of a laser resonator is the highly collimated or spatially coherent nature of the laser output beam. Laser beam diameter and quality factor M 2 are significant parameters in a wide range of laser applications. This is because the spatial beam quality determines how closely the beam can be focused or how well the beam propagates over long distances without significant dispersion. In the present paper we have used three different methods to qualify the spatial structure of a laser beam propagating in free space, the results are obtained and discussed, and we have found that the Wigner distribution function is a powerful tool which allows a global characterization of any kind of beam

  20. Coherent field propagation between tilted planes.

    Science.gov (United States)

    Stock, Johannes; Worku, Norman Girma; Gross, Herbert

    2017-10-01

    Propagating electromagnetic light fields between nonparallel planes is of special importance, e.g., within the design of novel computer-generated holograms or the simulation of optical systems. In contrast to the extensively discussed evaluation between parallel planes, the diffraction-based propagation of light onto a tilted plane is more burdensome, since discrete fast Fourier transforms cannot be applied directly. In this work, we propose a quasi-fast algorithm (O(N 3  log N)) that deals with this problem. Based on a proper decomposition into three rotations, the vectorial field distribution is calculated on a tilted plane using the spectrum of plane waves. The algorithm works on equidistant grids, so neither nonuniform Fourier transforms nor an explicit complex interpolation is necessary. The proposed algorithm is discussed in detail and applied to several examples of practical interest.

  1. Belief Propagation Algorithm for Portfolio Optimization Problems.

    Directory of Open Access Journals (Sweden)

    Takashi Shinzato

    Full Text Available The typical behavior of optimal solutions to portfolio optimization problems with absolute deviation and expected shortfall models using replica analysis was pioneeringly estimated by S. Ciliberti et al. [Eur. Phys. B. 57, 175 (2007]; however, they have not yet developed an approximate derivation method for finding the optimal portfolio with respect to a given return set. In this study, an approximation algorithm based on belief propagation for the portfolio optimization problem is presented using the Bethe free energy formalism, and the consistency of the numerical experimental results of the proposed algorithm with those of replica analysis is confirmed. Furthermore, the conjecture of H. Konno and H. Yamazaki, that the optimal solutions with the absolute deviation model and with the mean-variance model have the same typical behavior, is verified using replica analysis and the belief propagation algorithm.

  2. Manifold Adaptive Label Propagation for Face Clustering.

    Science.gov (United States)

    Pei, Xiaobing; Lyu, Zehua; Chen, Changqing; Chen, Chuanbo

    2015-08-01

    In this paper, a novel label propagation (LP) method is presented, called the manifold adaptive label propagation (MALP) method, which is to extend original LP by integrating sparse representation constraint into regularization framework of LP method. Similar to most LP, first of all, MALP also finds graph edges from given data and gives weights to the graph edges. Our goal is to find graph weights matrix adaptively. The key advantage of our approach is that MALP simultaneously finds graph weights matrix and predicts the label of unlabeled data. This paper also derives efficient algorithm to solve the proposed problem. Extensions of our MALP in kernel space and robust version are presented. The proposed method has been applied to the problem of semi-supervised face clustering using the well-known ORL, Yale, extended YaleB, and PIE datasets. Our experimental evaluations show the effectiveness of our method.

  3. Uncertainty and its propagation in dynamics models

    International Nuclear Information System (INIS)

    Devooght, J.

    1994-01-01

    The purpose of this paper is to bring together some characteristics due to uncertainty when we deal with dynamic models and therefore to propagation of uncertainty. The respective role of uncertainty and inaccuracy is examined. A mathematical formalism based on Chapman-Kolmogorov equation allows to define a open-quotes subdynamicsclose quotes where the evolution equation takes the uncertainty into account. The problem of choosing or combining models is examined through a loss function associated to a decision

  4. Swell propagation across a wide continental shelf

    OpenAIRE

    Hendrickson, Eric J.

    1996-01-01

    The effects of wave refraction and damping on swell propagation across a wide continental shelf were examined with data from a transect of bottom pressure recorders extending from the beach to the shelf break near Duck, North Carolina. The observations generally show weak variations in swell energy across the shelf during benign conditions, in qualitative agreement with predictions of a spectral refraction model. Although the predicted ray trajectories are quite sensitive to the irregular she...

  5. Propagation and excitation of graphene plasmon polaritons

    DEFF Research Database (Denmark)

    Zhu, Xiaolong; Yan, Wei; Jeppesen, Claus

    2013-01-01

    We theoretically investigate the propagation of graphene plasmon polaritons in graphene nanoribbon waveguides and experimentally observe the excitation of the graphene plasmon polaritons in a continuous graphene monolayer. We show that graphene nanoribbon bends do not induce any additional loss...... and nanofocusing occurs in a tapered graphene nanoriboon, and we experimentally demonstrate the excitation of graphene plasmon polaritonss in a continuous graphene monolayer assisted by a two-dimensional subwavelength silicon grating....

  6. Radiation and propagation of electromagnetic waves

    CERN Document Server

    Tyras, George; Declaris, Nicholas

    1969-01-01

    Radiation and Propagation of Electromagnetic Waves serves as a text in electrical engineering or electrophysics. The book discusses the electromagnetic theory; plane electromagnetic waves in homogenous isotropic and anisotropic media; and plane electromagnetic waves in inhomogenous stratified media. The text also describes the spectral representation of elementary electromagnetic sources; the field of a dipole in a stratified medium; and radiation in anisotropic plasma. The properties and the procedures of Green's function method of solution, axial currents, as well as cylindrical boundaries a

  7. Tsunami Propagation Models Based on First Principles

    Science.gov (United States)

    2012-11-21

    geodesic lines from the epicenter shown in the figure are great circles with a longitudinal separation of 90o, which define a ‘ lune ’ that covers one...past which the waves begin to converge according to Model C. A tsunami propagating in this lune does not encounter any continental landmass until...2011 Japan tsunami in a lune of angle 90o with wavefronts at intervals of 5,000 km The 2011 Japan tsunami was felt throughout the Pacific Ocean

  8. Propagation and Purification of Baculovirus oryctes Huger

    Directory of Open Access Journals (Sweden)

    Susamto Somowiyarjo

    1995-12-01

    Full Text Available An isolate of Baculovirus oryctes, a possible biological control agent for coconut beetle (Oryctes rhinoceros Huger from East Java was propagated and purified. The virus could be transmitted by feeding the imago with 10% sucrose containing virus from homogenate of infected beetles. Effectivity of virus to 9 healthy females by sexual copulation. Virus be succesfully purified by a method of Payne. Key words: Baculovirus oryctes, transmission, purification

  9. Feynman propagator in curved space-time

    International Nuclear Information System (INIS)

    Candelas, P.; Raine, D.J.

    1977-01-01

    The Wick rotation is generalized in a covariant manner so as to apply to curved manifolds in a way that is independent of the analytic properties of the manifold. This enables us to show that various methods for defining a Feynman propagator to be found in the literature are equivalent where they are applicable. We are also able to discuss the relation between certain regularization methods that have been employed

  10. Vegetative Propagation and the Genetic Improvement of North American Hardwoods

    Science.gov (United States)

    R. E. Farmer

    1973-01-01

    Progress and problems in vegetative propagation of important North American hardwoods are reviewed with emphasis on rooting cuttings and the application of propagation techniques in breeding research. Some problems in rooting physiology are discussed.

  11. Crack propagation at stresses below the fatigue limit.

    Science.gov (United States)

    Holden, F. C.; Hyler, W. S.; Marschall, C. W.

    1967-01-01

    Crack propagation for stainless steel and Ti alloy at stresses below fatigue limit, noting of alternating stress cycles crack propagation for stainless steel and Ti alloy at stresses below fatigue limit, noting role of alternating stress cycles

  12. On the propagation of truncated localized waves in dispersive silica

    KAUST Repository

    Salem, Mohamed; Bagci, Hakan

    2010-01-01

    Propagation characteristics of truncated Localized Waves propagating in dispersive silica and free space are numerically analyzed. It is shown that those characteristics are affected by the changes in the relation between the transverse spatial

  13. Quantum Graphical Models and Belief Propagation

    International Nuclear Information System (INIS)

    Leifer, M.S.; Poulin, D.

    2008-01-01

    Belief Propagation algorithms acting on Graphical Models of classical probability distributions, such as Markov Networks, Factor Graphs and Bayesian Networks, are amongst the most powerful known methods for deriving probabilistic inferences amongst large numbers of random variables. This paper presents a generalization of these concepts and methods to the quantum case, based on the idea that quantum theory can be thought of as a noncommutative, operator-valued, generalization of classical probability theory. Some novel characterizations of quantum conditional independence are derived, and definitions of Quantum n-Bifactor Networks, Markov Networks, Factor Graphs and Bayesian Networks are proposed. The structure of Quantum Markov Networks is investigated and some partial characterization results are obtained, along the lines of the Hammersley-Clifford theorem. A Quantum Belief Propagation algorithm is presented and is shown to converge on 1-Bifactor Networks and Markov Networks when the underlying graph is a tree. The use of Quantum Belief Propagation as a heuristic algorithm in cases where it is not known to converge is discussed. Applications to decoding quantum error correcting codes and to the simulation of many-body quantum systems are described

  14. Cosmic ray propagation with CRPropa 3

    International Nuclear Information System (INIS)

    Batista, R Alves; Evoli, C; Sigl, G; Van Vliet, A; Erdmann, M; Kuempel, D; Mueller, G; Walz, D; Kampert, K-H; Winchen, T

    2015-01-01

    Solving the question of the origin of ultra-high energy cosmic rays (UHECRs) requires the development of detailed simulation tools in order to interpret the experimental data and draw conclusions on the UHECR universe. CRPropa is a public Monte Carlo code for the galactic and extragalactic propagation of cosmic ray nuclei above ∼ 10 17 eV, as well as their photon and neutrino secondaries. In this contribution the new algorithms and features of CRPropa 3, the next major release, are presented. CRPropa 3 introduces time-dependent scenarios to include cosmic evolution in the presence of cosmic ray deflections in magnetic fields. The usage of high resolution magnetic fields is facilitated by shared memory parallelism, modulated fields and fields with heterogeneous resolution. Galactic propagation is enabled through the implementation of galactic magnetic field models, as well as an efficient forward propagation technique through transformation matrices. To make use of the large Python ecosystem in astrophysics CRPropa 3 can be steered and extended in Python. (paper)

  15. Wave Propagation in Jointed Geologic Media

    Energy Technology Data Exchange (ETDEWEB)

    Antoun, T

    2009-12-17

    Predictive modeling capabilities for wave propagation in a jointed geologic media remain a modern day scientific frontier. In part this is due to a lack of comprehensive understanding of the complex physical processes associated with the transient response of geologic material, and in part it is due to numerical challenges that prohibit accurate representation of the heterogeneities that influence the material response. Constitutive models whose properties are determined from laboratory experiments on intact samples have been shown to over-predict the free field environment in large scale field experiments. Current methodologies for deriving in situ properties from laboratory measured properties are based on empirical equations derived for static geomechanical applications involving loads of lower intensity and much longer durations than those encountered in applications of interest involving wave propagation. These methodologies are not validated for dynamic applications, and they do not account for anisotropic behavior stemming from direcitonal effects associated with the orientation of joint sets in realistic geologies. Recent advances in modeling capabilities coupled with modern high performance computing platforms enable physics-based simulations of jointed geologic media with unprecedented details, offering a prospect for significant advances in the state of the art. This report provides a brief overview of these modern computational approaches, discusses their advantages and limitations, and attempts to formulate an integrated framework leading to the development of predictive modeling capabilities for wave propagation in jointed and fractured geologic materials.

  16. Mass transport in propagating patterns of convection

    International Nuclear Information System (INIS)

    Moses, E.; Steinberg, V.

    1988-01-01

    Recent studies of propagating waves in an oscillatory convection of binary mixtures arise questions about transport properties of this flow. Optical visualization of a field of refraction index due to a shadowgraph technique gives information on the temperature and concentration fields. However, experimental observation of rolls propagating along the cell as travelling waves (TW) does not necessarily imply that mass is transferred hydrodynamically by the convective motion along the cell. One of the possibilities discussed, e.g., is that TW observed is only a phase propagation. The traditional examples of such situations come from the domain of linear, superposition-oriented physics. Acoustic waves transfer momentum and energy, but do not cause the mass to make excursions for their equilibrium point that are larger than the oscillation amplitude. In the case of nonlinear physics we were aware that small amplitude surface waves cause only small oscillatory motion round the equilibrium point, while larger amplitudes can cause the mass to start moving in the direction of the TW. This paper discussed the different possibilities of mass transfer by TW. 27 refs., 20 figs

  17. Wave propagation in the magnetosphere of Jupiter

    Science.gov (United States)

    Liemohn, H. B.

    1972-01-01

    A systematic procedure is developed for identifying the spatial regimes of various modes of wave propagation in the Jupiter magnetosphere that may be encountered by flyby missions. The Clemmow-Mullaly-Allis (CMA) diagram of plasma physics is utilized to identify the frequency regimes in which different modes of propagation occur in the magnetoplasma. The Gledhill model and the Ioannidis and Brice model of the magnetoplasma are summarized, and configuration-space CMA diagrams are constructed for each model for frequencies from 10 Hz to 1 MHz. The distinctive propagation features, the radio noise regimes, and the wave-particle interactions are discussed. It is concluded that the concentration of plasma in the equatorial plane makes this region of vital importance for radio observations with flyby missions. Local radio noise around the electron cyclotron frequency will probably differ appreciably from its terrestrial counterpart due to the lack of field-line guidance. Hydromagnetic wave properties at frequencies near the ion cyclotron frequency and below will probably be similar to the terrestrial case.

  18. Wave propagation in spatially modulated tubes

    Energy Technology Data Exchange (ETDEWEB)

    Ziepke, A., E-mail: ziepke@itp.tu-berlin.de; Martens, S.; Engel, H. [Institut für Theoretische Physik, Hardenbergstraße 36, EW 7-1, Technische Universität Berlin, 10623 Berlin (Germany)

    2016-09-07

    We investigate wave propagation in rotationally symmetric tubes with a periodic spatial modulation of cross section. Using an asymptotic perturbation analysis, the governing quasi-two-dimensional reaction-diffusion equation can be reduced into a one-dimensional reaction-diffusion-advection equation. Assuming a weak perturbation by the advection term and using projection method, in a second step, an equation of motion for traveling waves within such tubes can be derived. Both methods predict properly the nonlinear dependence of the propagation velocity on the ratio of the modulation period of the geometry to the intrinsic width of the front, or pulse. As a main feature, we observe finite intervals of propagation failure of waves induced by the tube’s modulation and derive an analytically tractable condition for their occurrence. For the highly diffusive limit, using the Fick-Jacobs approach, we show that wave velocities within modulated tubes are governed by an effective diffusion coefficient. Furthermore, we discuss the effects of a single bottleneck on the period of pulse trains. We observe period changes by integer fractions dependent on the bottleneck width and the period of the entering pulse train.

  19. Lamb wave propagation in monocrystalline silicon wafers.

    Science.gov (United States)

    Fromme, Paul; Pizzolato, Marco; Robyr, Jean-Luc; Masserey, Bernard

    2018-01-01

    Monocrystalline silicon wafers are widely used in the photovoltaic industry for solar panels with high conversion efficiency. Guided ultrasonic waves offer the potential to efficiently detect micro-cracks in the thin wafers. Previous studies of ultrasonic wave propagation in silicon focused on effects of material anisotropy on bulk ultrasonic waves, but the dependence of the wave propagation characteristics on the material anisotropy is not well understood for Lamb waves. The phase slowness and beam skewing of the two fundamental Lamb wave modes A 0 and S 0 were investigated. Experimental measurements using contact wedge transducer excitation and laser measurement were conducted. Good agreement was found between the theoretically calculated angular dependency of the phase slowness and measurements for different propagation directions relative to the crystal orientation. Significant wave skew and beam widening was observed experimentally due to the anisotropy, especially for the S 0 mode. Explicit finite element simulations were conducted to visualize and quantify the guided wave beam skew. Good agreement was found for the A 0 mode, but a systematic discrepancy was observed for the S 0 mode. These effects need to be considered for the non-destructive testing of wafers using guided waves.

  20. Intense relativistic electron beam: generation and propagation

    International Nuclear Information System (INIS)

    Mittal, K.C.; Mondal, J.

    2010-01-01

    A general review of relativistic electron beam extracted from explosive field emission diode has been presented here. The beam current in the diode gap taking into account cathode and anode plasma expansion velocity and excluding the self magnetic field effect is directly proportional to gap voltage V 3/2 and inversely proportional to the square of the effective diode gap (d-vt). In the limit of high current, self magnetic field focusing effect comes into play and results in a critical current at which pinching will take place. When the diode current exceeds the critical current, the electron flow is in the para-potential regime. Different diode geometries such as planner, coaxial, rod-pinched, reflex triode are discussed qualitatively. When the beam is injected into a vacuum drift tube the propagation of the beam is only possible in presence of a strong axial magnetic field which prevents the beam expansion in the radial direction. If the beam is injected in the drift tube filled with dense plasma, then the redistribution of the plasma electrons effectively neutralizes the beam space charge, resulting subsequent propagation of the beam along the drift tube. The beam propagation through neutral gas is similar to the plasma filled drift tube. In this case both the neutral gas pressure and the beam current regulate the transmission of the REB. (author)

  1. Pulsed positive corona streamer propagation and branching

    International Nuclear Information System (INIS)

    Veldhuizen, E.M. van; Rutgers, W.R.

    2002-01-01

    The propagation and branching of pulsed positive corona streamers in a short gap is observed with high resolution in space and time. The appearance of the pre-breakdown phenomena can be controlled by the electrode configuration, the gas composition and the impedance of the pulsed power circuit. In a point-wire gap the positive corona shows much more branching than in the parallel plane gap with a protrusion. In air, the branching is more pronounced than in argon. The pulsed power circuit appears to operate in two modes, either as an inductive circuit creating a lower number of thick streamers or as a resistive circuit giving a higher number of thin streamers. A possible cause for branching is electrostatic repulsion of two parts of the streamer head. The electric field at the streamer head is limited, the maximum values found are ∼170 kV cm -1 in air and ∼100 kV cm -1 in argon. At these maximum field strengths, the electrons have 5-10 eV energy, so the ionization is dominated by two-step processes. Differences between argon and ambient air in the field strength at which streamers propagate are ascribed to the difference in de-excitation processes in noble and molecular gases. The fact that the pulsed power circuit can control the streamer structure is important for applications, but this effect must also be taken into account in fundamental studies of streamer propagation and branching. (author)

  2. Pulsed positive corona streamer propagation and branching

    Energy Technology Data Exchange (ETDEWEB)

    Veldhuizen, E.M. van [Department of Physics, Technische Universiteit Eindhoven, Eindhoven (Netherlands)]. E-mail: e.m.v.veldhuizen@tue.nl; Rutgers, W.R. [Department of Physics, Technische Universiteit Eindhoven, Eindhoven (Netherlands)

    2002-09-07

    The propagation and branching of pulsed positive corona streamers in a short gap is observed with high resolution in space and time. The appearance of the pre-breakdown phenomena can be controlled by the electrode configuration, the gas composition and the impedance of the pulsed power circuit. In a point-wire gap the positive corona shows much more branching than in the parallel plane gap with a protrusion. In air, the branching is more pronounced than in argon. The pulsed power circuit appears to operate in two modes, either as an inductive circuit creating a lower number of thick streamers or as a resistive circuit giving a higher number of thin streamers. A possible cause for branching is electrostatic repulsion of two parts of the streamer head. The electric field at the streamer head is limited, the maximum values found are {approx}170 kV cm{sup -1} in air and {approx}100 kV cm{sup -1} in argon. At these maximum field strengths, the electrons have 5-10 eV energy, so the ionization is dominated by two-step processes. Differences between argon and ambient air in the field strength at which streamers propagate are ascribed to the difference in de-excitation processes in noble and molecular gases. The fact that the pulsed power circuit can control the streamer structure is important for applications, but this effect must also be taken into account in fundamental studies of streamer propagation and branching. (author)

  3. Crack propagation on spherical pressure vessels

    International Nuclear Information System (INIS)

    Lebey, J.; Roche, R.

    1975-01-01

    The risk presented by a crack on a pressure vessel built with a ductile steel cannot be well evaluated by simple application of the rules of Linear Elastic Fracture Mechanics, which only apply to brittle materials. Tests were carried out on spherical vessels of three different scales built with the same steel. Cracks of different length were machined through the vessel wall. From the results obtained, crack initiation stress (beginning of stable propagation) and instable propagation stress may be plotted against the lengths of these cracks. For small and medium size, subject to ductile fracture, the resulting curves are identical, and may be used for ductile fracture prediction. Brittle rupture was observed on larger vessels and crack propagation occurred at lower stress level. Preceedings curves are not usable for fracture analysis. Ultimate pressure can be computed with a good accuracy by using equivalent energy toughness, Ksub(1cd), characteristic of the metal plates. Satisfactory measurements have been obtained on thin samples. The risks of brittle fracture may then judged by comparing Ksub(1cd) with the calculated K 1 value, in which corrections for vessel shape are taken into account. It is thus possible to establish the bursting pressure of cracked spherical vessels, with the help of two rules, one for brittle fracture, the other for ductile instability. A practical method is proposed on the basis of the work reported here

  4. Single pit propagation on austenitic stainless steel

    International Nuclear Information System (INIS)

    Heurtault, Stephane

    2016-01-01

    The electrochemical characterization of metastable events such as pitting corrosion of stainless steel in chloride electrolyte remains complex because many individual processes may occur simultaneously on the alloy surface. To overcome these difficulties, an experimental setup, the flow micro-device, has been developed to achieve the initiation of a single pit and to propagate the single pit in three dimensions. In this work, we take advantage of such a device in order to revisit the pitting process on a 316L stainless steel in a chloride - sulphate bulk. In a first step, the time evolution of the pit geometry (depth, radius) and the chemical evolution of the pit solution investigated using in situ Raman spectroscopy have shown that the pit depth propagation depends on the formation of a metal chloride and sulphate gel in the pit solution, and is controlled by the metallic cations diffusion from the pit bottom to the pit mouth. The pit radius growth is defined by the initial surface de-passivation, by the presence of a pit cover and by the gel development in the solution. all of these phenomena are function of applied potential and chemical composition of the solution. In a last step, it was demonstrated that a critical chloride concentration is needed in order to maintain the pit propagation. This critical concentration slightly increases with the pit depth. From statistical analysis performed on identical experiments, a zone diagram showing the pit stability as a function of the chloride concentration and the pit dimensions was built. (author) [fr

  5. Current understanding of SEP acceleration and propagation

    International Nuclear Information System (INIS)

    Klecker, B

    2013-01-01

    The solar energetic particle (SEP) populations of electrons and ions are highly variable in space and time, in intensity, energy, and composition. Over the last ∼20 years advanced instrumentation onboard many spacecraft (e.g. ACE, Coronas, GOES, Hinode, RHESSI, SAMPEX, SDO, SOHO, STEREO, TRACE, Ulysses, Yokoh, to name a few) extended our ability to explore the characteristics of solar energetic particles by in-situ measurements in interplanetary space and by observing their source characteristics near the Sun by remote-sensing observation of electromagnetic emission over a wide frequency range. These measurements provide crucial information for understanding the sources of the particle populations and the acceleration and propagation processes involved. We are now able to measure intensity-time profiles and anisotropies, energy spectra, elemental and isotopic abundances, and the ionic charge of particles over an extended energy range of 0.01 to several 100 MeV/nuc and for a large dynamic range of particle intensities. Furthermore, multi-spacecraft in-situ observations at different solar longitudes and latitudes provide new insight into the acceleration and propagation processes of SEPs near the Sun and in interplanetary space. In this paper we present an overview of SEP observations, their implications for SEP acceleration and propagation processes, and discuss open questions.

  6. Fatigue crack layer propagation in silicon-iron

    Science.gov (United States)

    Birol, Y.; Welsch, G.; Chudnovsky, A.

    1986-01-01

    Fatigue crack propagation in metal is almost always accompanied by plastic deformation unless conditions strongly favor brittle fracture. The analysis of the plastic zone is crucial to the understanding of crack propagation behavior as it governs the crack growth kinetics. This research was undertaken to study the fatigue crack propagation in a silicon iron alloy. Kinetic and plasticity aspects of fatigue crack propagation in the alloy were obtained, including the characterization of damage evolution.

  7. Visual attitude propagation for small satellites

    Science.gov (United States)

    Rawashdeh, Samir A.

    As electronics become smaller and more capable, it has become possible to conduct meaningful and sophisticated satellite missions in a small form factor. However, the capability of small satellites and the range of possible applications are limited by the capabilities of several technologies, including attitude determination and control systems. This dissertation evaluates the use of image-based visual attitude propagation as a compliment or alternative to other attitude determination technologies that are suitable for miniature satellites. The concept lies in using miniature cameras to track image features across frames and extracting the underlying rotation. The problem of visual attitude propagation as a small satellite attitude determination system is addressed from several aspects: related work, algorithm design, hardware and performance evaluation, possible applications, and on-orbit experimentation. These areas of consideration reflect the organization of this dissertation. A "stellar gyroscope" is developed, which is a visual star-based attitude propagator that uses relative motion of stars in an imager's field of view to infer the attitude changes. The device generates spacecraft relative attitude estimates in three degrees of freedom. Algorithms to perform the star detection, correspondence, and attitude propagation are presented. The Random Sample Consensus (RANSAC) approach is applied to the correspondence problem to successfully pair stars across frames while mitigating falsepositive and false-negative star detections. This approach provides tolerance to the noise levels expected in using miniature optics and no baffling, and the noise caused by radiation dose on orbit. The hardware design and algorithms are validated using test images of the night sky. The application of the stellar gyroscope as part of a CubeSat attitude determination and control system is described. The stellar gyroscope is used to augment a MEMS gyroscope attitude propagation

  8. Crack propagation studies and bond coat properties in thermal

    Indian Academy of Sciences (India)

    High threshold load at the interface between the ceramic layer and the bond coat was required to propagate the crack further into the bond coat. Once the threshold load was surpassed the crack propagated into the brittle bond coat without an appreciable increase in the load. At temperatures of 800°C the crack propagated ...

  9. A photon propagator on de Sitter in covariant gauges

    NARCIS (Netherlands)

    Domazet, S.; Prokopec, T.

    2014-01-01

    We construct a de Sitter invariant photon propagator in general covariant gauges. Our result is a natural generalization of the Allen-Jacobson photon propagator in Feynman gauge. Our propagator reproduces the correct response to a point static charge and the one-loop electromagnetic stress-energy

  10. Feynman propagator and space-time transformation technique

    International Nuclear Information System (INIS)

    Nassar, A.B.

    1987-01-01

    We evaluate the exact propagator for the time-dependent two-dimensional charged harmonic oscillator in a time-varying magnetic field, by taking direct recourse to the corresponding Schroedinger equation. Through the usage of an appropriate space-time transformation, we show that such a propagator can be obtained from the free propagator in the new space-time coordinate system. (orig.)

  11. Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

    Science.gov (United States)

    Ng, Maggie; Mok, Daniel K W; Lee, Edmond P F; Dyke, John M

    2013-03-15

    The minimum energy path (MEP) of the reaction, CF(3)CHFCF(3) + H → transition state (TS) → CF(3)CFCF(3) + H(2), has been computed at different ab initio levels and with density functional theory (DFT) using different functionals. The computed B3LYP/6-31++G**, BH&HLYP/cc-pVDZ, BMK/6-31++G**, M05/6-31+G**, M05-2X/6-31+G**, UMP2/6-31++G**, PUMP2/6-31++G**//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVDZ//UMP2/6-31++G**, RCCSD(T)/aug-cc-pVTZ(spd,sp)//UMP2//6-31++G**, RCCSD(T)/CBS//M05/6-31+G**, and RCCSD(T)/CBS//UMP2/6-31++G** MEPs, and associated gradients and Hessians, were used in reaction rate coefficient calculations based on the transition state theory (TST). Reaction rate coefficients were computed between 300 and 1500 K at various levels of TST, which include conventional TST, canonical variational TST (CVT) and improved CVT (ICVT), and with different tunneling corrections, namely, Wigner, zero-curvature, and small-curvature (SCT). The computed rate coefficients obtained at different ab initio, DFT and TST levels are compared with experimental values available in the 1000-1200 K temperature range. Based on the rate coefficients computed at the ICVT/SCT level, the highest TST level used in this study, the BH&HLYP functional performs best among all the functionals used, while the RCCSD(T)/CBS//MP2/6-31++G** level is the best among all the ab initio levels used. Comparing computed reaction rate coefficients obtained at different levels of theory shows that, the computed barrier height has the strongest effect on the computed reaction rate coefficients as expected. Variational effects on the computed rate coefficients are found to be negligibly small. Although tunneling effects are relatively small at high temperatures (~1500 K), SCT corrections are significant at low temperatures (~300 K), and both barrier heights and the magnitudes of the imaginary frequencies affect SCT corrections. Copyright © 2012 Wiley Periodicals, Inc.

  12. Mo-Mo Quintuple Bond is Highly Reactive in H-H, C-H, and O-H σ-Bond Cleavages Because of the Polarized Electronic Structure in Transition State.

    Science.gov (United States)

    Chen, Yue; Sakaki, Shigeyoshi

    2017-04-03

    The recently reported high reactivity of the Mo-Mo quintuple bond of Mo 2 (N ∧ N) 2 (1) {N ∧ N = μ-κ 2 -CH[N(2,6-iPr 2 C 6 H 3 )] 2 } in the H-H σ-bond cleavage was investigated. DFT calculations disclosed that the H-H σ-bond cleavage by 1 occurs with nearly no barrier to afford the cis-dihydride species followed by cis-trans isomerization to form the trans-dihydride product, which is consistent with the experimental result. The O-H and C-H bond cleavages by 1 were computationally predicted to occur with moderate (ΔG° ⧧ = 9.0 kcal/mol) and acceptable activation energies (ΔG° ⧧ = 22.5 kcal/mol), respectively, suggesting that the Mo-Mo quintuple bond can be applied to various σ-bond cleavages. In these σ-bond cleavage reactions, the charge-transfer (CT Mo→XH ) from the Mo-Mo quintuple bond to the X-H (X = H, C, or O) bond and that (CT XH→Mo ) from the X-H bond to the Mo-Mo bond play crucial roles. Though the HOMO (dδ-MO) of 1 is at lower energy and the LUMO + 2 (dδ*-MO) of 1 is at higher energy than those of RhCl(PMe 3 ) 2 (LUMO and LUMO + 1 of 1 are not frontier MO), the H-H σ-bond cleavage by 1 more easily occurs than that by the Rh complex. Hence, the frontier MO energies are not the reason for the high reactivity of 1. The high reactivity of 1 arises from the polarization of dδ-type MOs of the Mo-Mo quintuple bond in the transition state. Such a polarized electronic structure enhances the bonding overlap between the dδ-MO of the Mo-Mo bond and the σ*-antibonding MO of the X-H bond to facilitate the CT Mo→XH and reduce the exchange repulsion between the Mo-Mo bond and the X-H bond. This polarized electronic structure of the transition state is similar to that of a frustrated Lewis pair. The easy polarization of the dδ-type MOs is one of the advantages of the metal-metal multiple bond, because such polarization is impossible in the mononuclear metal complex.

  13. On the power propagation time of a graph

    OpenAIRE

    Bozeman, Chassidy

    2016-01-01

    In this paper, we give Nordhaus-Gaddum upper and lower bounds on the sum of the power propagation time of a graph and its complement, and we consider the effects of edge subdivisions and edge contractions on the power propagation time of a graph. We also study a generalization of power propagation time, known as $k-$power propagation time, by characterizing all simple graphs on $n$ vertices whose $k-$power propagation time is $n-1$ or $n-2$ (for $k\\geq 1$) and $n-3$ (for $k\\geq 2$). We determ...

  14. Application of propagation calculations in air quality control

    International Nuclear Information System (INIS)

    Kuelske, S.

    1993-01-01

    This paper describes the development of a methodics of propagation calculation since the foundation of the 'Landesanstalt fuer Immissionsschutz' in 1963, and its practical use in air quality control. In this context, it deals with methods for calculating stack heights and the Gaussian propagation model adopted by the Technical Code on Clean Air, the propagation of flue gas emitted via cooling towers, the propagation of accidentally released substances, odours and automobile emissions, and with flow and propagation calculation for the proximity zone of buildings as well as for meteorological fields with space and time variations and topographically varied terrain. (orig.) [de

  15. A representation independent propagator. Pt. 1. Compact Lie groups

    International Nuclear Information System (INIS)

    Tome, W.A.

    1995-01-01

    Conventional path integral expressions for propagators are representation dependent. Rather than having to adapt each propagator to the representation in question, it is shown that for compact Lie groups it is possible to introduce a propagator that is representation independent. For a given set of kinematical variables this propagator is a single function independent of any particular choice of fiducial vector, which monetheless, correctly propagates each element of the coherent state representation associated with these kinematical variables. Although the configuration space is in general curved, nevertheless the lattice phase-space path integral for the representation independent propagator has the form appropriate to flat space. To illustrate the general theory a representation independent propagator is explicitly constructed for the Lie group SU(2). (orig.)

  16. Synaptic Contacts Enhance Cell-to-Cell Tau Pathology Propagation

    Directory of Open Access Journals (Sweden)

    Sara Calafate

    2015-05-01

    Full Text Available Accumulation of insoluble Tau protein aggregates and stereotypical propagation of Tau pathology through the brain are common hallmarks of tauopathies, including Alzheimer’s disease (AD. Propagation of Tau pathology appears to occur along connected neurons, but whether synaptic contacts between neurons are facilitating propagation has not been demonstrated. Using quantitative in vitro models, we demonstrate that, in parallel to non-synaptic mechanisms, synapses, but not merely the close distance between the cells, enhance the propagation of Tau pathology between acceptor hippocampal neurons and Tau donor cells. Similarly, in an artificial neuronal network using microfluidic devices, synapses and synaptic activity are promoting neuronal Tau pathology propagation in parallel to the non-synaptic mechanisms. Our work indicates that the physical presence of synaptic contacts between neurons facilitate Tau pathology propagation. These findings can have implications for synaptic repair therapies, which may turn out to have adverse effects by promoting propagation of Tau pathology.

  17. Optical vortex beams: Generation, propagation and applications

    Science.gov (United States)

    Cheng, Wen

    An optical vortex (also known as a screw dislocation or phase singularity) is one type of optical singularity that has a spiral phase wave front around a singularity point where the phase is undefined. Optical vortex beams have a lot of applications in areas such as optical communications, LADAR (laser detection and ranging) system, optical tweezers, optical trapping and laser beam shaping. The concepts of optical vortex beams and methods of generation are briefly discussed. The properties of optical vortex beams propagating through atmospheric turbulence have been studied. A numerical modeling is developed and validated which has been applied to study the high order properties of optical vortex beams propagating though a turbulent atmosphere. The simulation results demonstrate the advantage that vectorial vortex beams may be more stable and maintain beam integrity better when they propagate through turbulent atmosphere. As one important application of optical vortex beams, the laser beam shaping is introduced and studied. We propose and demonstrate a method to generate a 2D flat-top beam profile using the second order full Poincare beams. Its applications in two-dimensional flat-top beam shaping with spatially variant polarization under low numerical aperture focusing have been studied both theoretically and experimentally. A novel compact flat-top beam shaper based on the proposed method has been designed, fabricated and tested. Experimental results show that high quality flat-top profile can be obtained with steep edge roll-off. The tolerance to different input beam sizes of the beam shaper is also verified in the experimental demonstration. The proposed and experimentally verified LC beam shaper has the potential to become a promising candidate for compact and low-cost flat-top beam shaping in areas such as laser processing/machining, lithography and medical treatment.

  18. DNA motif elucidation using belief propagation

    KAUST Repository

    Wong, Ka-Chun; Chan, Tak-Ming; Peng, Chengbin; Li, Yue; Zhang, Zhaolei

    2013-01-01

    Protein-binding microarray (PBM) is a high-throughout platform that can measure the DNA-binding preference of a protein in a comprehensive and unbiased manner. A typical PBM experiment can measure binding signal intensities of a protein to all the possible DNA k-mers (k = 8 ?10); such comprehensive binding affinity data usually need to be reduced and represented as motif models before they can be further analyzed and applied. Since proteins can often bind to DNA in multiple modes, one of the major challenges is to decompose the comprehensive affinity data into multimodal motif representations. Here, we describe a new algorithm that uses Hidden Markov Models (HMMs) and can derive precise and multimodal motifs using belief propagations. We describe an HMM-based approach using belief propagations (kmerHMM), which accepts and preprocesses PBM probe raw data into median-binding intensities of individual k-mers. The k-mers are ranked and aligned for training an HMM as the underlying motif representation. Multiple motifs are then extracted from the HMM using belief propagations. Comparisons of kmerHMM with other leading methods on several data sets demonstrated its effectiveness and uniqueness. Especially, it achieved the best performance on more than half of the data sets. In addition, the multiple binding modes derived by kmerHMM are biologically meaningful and will be useful in interpreting other genome-wide data such as those generated from ChIP-seq. The executables and source codes are available at the authors' websites: e.g. http://www.cs.toronto.edu/?wkc/kmerHMM. 2013 The Author(s).

  19. DNA motif elucidation using belief propagation.

    Science.gov (United States)

    Wong, Ka-Chun; Chan, Tak-Ming; Peng, Chengbin; Li, Yue; Zhang, Zhaolei

    2013-09-01

    Protein-binding microarray (PBM) is a high-throughout platform that can measure the DNA-binding preference of a protein in a comprehensive and unbiased manner. A typical PBM experiment can measure binding signal intensities of a protein to all the possible DNA k-mers (k=8∼10); such comprehensive binding affinity data usually need to be reduced and represented as motif models before they can be further analyzed and applied. Since proteins can often bind to DNA in multiple modes, one of the major challenges is to decompose the comprehensive affinity data into multimodal motif representations. Here, we describe a new algorithm that uses Hidden Markov Models (HMMs) and can derive precise and multimodal motifs using belief propagations. We describe an HMM-based approach using belief propagations (kmerHMM), which accepts and preprocesses PBM probe raw data into median-binding intensities of individual k-mers. The k-mers are ranked and aligned for training an HMM as the underlying motif representation. Multiple motifs are then extracted from the HMM using belief propagations. Comparisons of kmerHMM with other leading methods on several data sets demonstrated its effectiveness and uniqueness. Especially, it achieved the best performance on more than half of the data sets. In addition, the multiple binding modes derived by kmerHMM are biologically meaningful and will be useful in interpreting other genome-wide data such as those generated from ChIP-seq. The executables and source codes are available at the authors' websites: e.g. http://www.cs.toronto.edu/∼wkc/kmerHMM.

  20. Orbital Propagation of Momentum Exchange Tether Systems

    Science.gov (United States)

    Westerhoff, John

    2002-01-01

    An advanced concept in in-space transportation currently being studied is the Momentum-Exchange/Electrodynamic Reboost Tether System (MXER). The system acts as a large momentum wheel, imparting a Av to a payload in low earth orbit (LEO) at the expense of its own orbital energy. After throwing a payload, the system reboosts itself using an electrodynamic tether to push against Earth's magnetic field and brings itself back up to an operational orbit to prepare for the next payload. The ability to reboost itself allows for continued reuse of the system without the expenditure of propellants. Considering the cost of lifting propellant from the ,ground to LEO to do the same Av boost at $10000 per pound, the system cuts the launch cost of the payload dramatically, and subsequently, the MXER system pays for itself after a small number of missions.1 One of the technical hurdles to be overcome with the MXER concept is the rendezvous maneuver. The rendezvous window for the capture of the payload is on the order of a few seconds, as opposed to traditional docking maneuvers, which can take as long ets necessary to complete a precise docking. The payload, therefore, must be able to match its orbit to meet up with the capture device on the end of the tether at a specific time and location in the future. In order to be able to determine that location, the MXER system must be numerically propagated forward in time to predict where the capture device will be at that instant. It should be kept in mind that the propagation computation must be done faster than real-time. This study focuses on the efforts to find and/or build the tools necessary to numerically propagate the motion of the MXER system as accurately as possible.

  1. DNA motif elucidation using belief propagation

    KAUST Repository

    Wong, Ka-Chun

    2013-06-29

    Protein-binding microarray (PBM) is a high-throughout platform that can measure the DNA-binding preference of a protein in a comprehensive and unbiased manner. A typical PBM experiment can measure binding signal intensities of a protein to all the possible DNA k-mers (k = 8 ?10); such comprehensive binding affinity data usually need to be reduced and represented as motif models before they can be further analyzed and applied. Since proteins can often bind to DNA in multiple modes, one of the major challenges is to decompose the comprehensive affinity data into multimodal motif representations. Here, we describe a new algorithm that uses Hidden Markov Models (HMMs) and can derive precise and multimodal motifs using belief propagations. We describe an HMM-based approach using belief propagations (kmerHMM), which accepts and preprocesses PBM probe raw data into median-binding intensities of individual k-mers. The k-mers are ranked and aligned for training an HMM as the underlying motif representation. Multiple motifs are then extracted from the HMM using belief propagations. Comparisons of kmerHMM with other leading methods on several data sets demonstrated its effectiveness and uniqueness. Especially, it achieved the best performance on more than half of the data sets. In addition, the multiple binding modes derived by kmerHMM are biologically meaningful and will be useful in interpreting other genome-wide data such as those generated from ChIP-seq. The executables and source codes are available at the authors\\' websites: e.g. http://www.cs.toronto.edu/?wkc/kmerHMM. 2013 The Author(s).

  2. Swell Propagation over Indian Ocean Region

    Directory of Open Access Journals (Sweden)

    Suchandra A. Bhowmick

    2011-06-01

    Full Text Available Swells are the ocean surface gravity waves that have propagated out of their generating fetch to the distant coasts without significant attenuation. Therefore they contain a clear signature of the nature and intensity of wind at the generation location. This makes them a precursor to various atmospheric phenomena like distant storms, tropical cyclones, or even large scale sea breeze like monsoon. Since they are not affected by wind once they propagate out of their generating region, they cannot be described by regional wave models forced by local winds. However, their prediction is important, in particular, for ship routing and off shore structure designing. In the present work, the propagation of swell waves from the Southern Ocean and southern Indian Ocean to the central and northern Indian Ocean has been studied. For this purpose a spectral ocean Wave Model (WAM has been used to simulate significant wave height for 13 years from 1993–2005 using NCEP blended winds at a horizontal spatial resolution of 1° × 1°. It has been observed that Indian Ocean, with average wave height of approximately 2–3 m during July, is mostly dominated by swell waves generated predominantly under the extreme windy conditions prevailing over the Southern Ocean and southern Indian Ocean. In fact the swell waves reaching the Indian Ocean in early or mid May carry unique signatures of monsoon arriving over the Indian Subcontinent. Pre-monsoon month of April contains low swell waves ranging from 0.5–1 m. The amplitudes subsequently increase to approximately 1.5–2 meters around 7–15 days prior to the arrival of monsoon over the Indian Subcontinent. This embedded signature may be utilized as one of the important oceanographic precursor to the monsoon onset over the Indian Ocean.

  3. PIV tracer behavior on propagating shock fronts

    International Nuclear Information System (INIS)

    Glazyrin, Fyodor N; Mursenkova, Irina V; Znamenskaya, Irina A

    2016-01-01

    The present work was aimed at the quantitative particle image velocimetry (PIV) measurement of a velocity field near the front of a propagating shock wave and the study of the dynamics of liquid tracers crossing the shock front. For this goal, a shock tube with a rectangular cross-section (48  ×  24 mm) was used. The flat shock wave with Mach numbers M  =  1.4–2.0 propagating inside the tube channel was studied as well as an expanding shock wave propagating outside the channel with M  =  1.2–1.8 at its main axis. The PIV imaging of the shock fronts was carried out with an aerosol of dioctyl sebacate (DEHS) as tracer particles. The pressures of the gas in front of the shock waves studied ranged from 0.013 Mpa to 0.1 MPa in the series of experiments. The processed PIV data, compared to the 1D normal shock theory, yielded consistent values of wake velocity immediately behind the plain shock wave. Special attention was paid to the blurring of the velocity jump on the shock front due to the inertial particle lag and peculiarities of the PIV technique. A numerical algorithm was developed for analysis and correction of the PIV data on the shock fronts, based on equations of particle-flow interaction. By application of this algorithm, the effective particle diameter of the DEHS aerosol tracers was estimated as 1.03  ±  0.12 μm. A number of different formulations for particle drag were tested with this algorithm, with varying success. The results show consistency with previously reported experimental data obtained for cases of stationary shock waves. (paper)

  4. PROPAGATOR: a synchronous stochastic wildfire propagation model with distributed computation engine

    Science.gov (United States)

    D´Andrea, M.; Fiorucci, P.; Biondi, G.; Negro, D.

    2012-04-01

    PROPAGATOR is a stochastic model of forest fire spread, useful as a rapid method for fire risk assessment. The model is based on a 2D stochastic cellular automaton. The domain of simulation is discretized using a square regular grid with cell size of 20x20 meters. The model uses high-resolution information such as elevation and type of vegetation on the ground. Input parameters are wind direction, speed and the ignition point of fire. The simulation of fire propagation is done via a stochastic mechanism of propagation between a burning cell and a non-burning cell belonging to its neighbourhood, i.e. the 8 adjacent cells in the rectangular grid. The fire spreads from one cell to its neighbours with a certain base probability, defined using vegetation types of two adjacent cells, and modified by taking into account the slope between them, wind direction and speed. The simulation is synchronous, and takes into account the time needed by the burning fire to cross each cell. Vegetation cover, slope, wind speed and direction affect the fire-propagation speed from cell to cell. The model simulates several mutually independent realizations of the same stochastic fire propagation process. Each of them provides a map of the area burned at each simulation time step. Propagator simulates self-extinction of the fire, and the propagation process continues until at least one cell of the domain is burning in each realization. The output of the model is a series of maps representing the probability of each cell of the domain to be affected by the fire at each time-step: these probabilities are obtained by evaluating the relative frequency of ignition of each cell with respect to the complete set of simulations. Propagator is available as a module in the OWIS (Opera Web Interfaces) system. The model simulation runs on a dedicated server and it is remote controlled from the client program, NAZCA. Ignition points of the simulation can be selected directly in a high-resolution, three

  5. Perturbation expansions generated by an approximate propagator

    International Nuclear Information System (INIS)

    Znojil, M.

    1987-01-01

    Starting from a knowledge of an approximate propagator R at some trial energy guess E 0 , a new perturbative prescription for p-plet of bound states and of their energies is proposed. It generalizes the Rayleigh-Schroedinger (RS) degenerate perturbation theory to the nondiagonal operators R (eliminates a RS need of their diagnolisation) and defines an approximate Hamiltonian T by mere inversion. The deviation V of T from the exact Hamiltonian H is assumed small only after a substraction of a further auxiliary Hartree-Fock-like separable ''selfconsistent'' potential U of rank p. The convergence is illustrated numerically on the anharmonic oscillator example

  6. Electron Beam Propagation in a Plasma

    Directory of Open Access Journals (Sweden)

    Kyoung W. Min

    1988-06-01

    Full Text Available Electron beam propagation in a fully ionized plasma has been studied using a one-dimensional particle simulation model. We compare the results of electrostatic simulations to those of electromagnetic simulations. The electrostatic results show the essential features of beam-plasma instability which accelerates ambient plasmas. The results also show the heating of ambient plasmas and the trapping of plasmas due to the locally generated electric field. The level of the radiation generated by the same non-relativistic beam is slightly higher than the noise level. We discuss the results in context of the heating of coronal plasma during solar flares.

  7. Mass propagation of Rauwolfia serpentina L. Benth.

    Science.gov (United States)

    Salma, U; Rahman, M S M; Islam, S; Haque, N; Khatun, M; Jubair, T A; Paul, B C

    2008-05-01

    A protocol for mass propagation through axillary bud proliferation was established for Rauwolfia serpentina L. Benth. (Apocynaceae). MS medium supplemented with 1.5 mg L(-1) BA and 0.2 mg L(-1) NAA elicited the maximum number of shoots (4 multiple shoots) from nodal explants. These adventitious shoots were best rooted on half strength MS medium supplemented with 1.0 mg L(-1) each of IBA and IAA. The in vitro raised plants were acclimatized in glass house and successfully transplanted to field condition with almost 95% survival.

  8. Parton Propagation and Fragmentation in QCD Matter

    Energy Technology Data Exchange (ETDEWEB)

    Alberto Accardi, Francois Arleo, William Brooks, David D' Enterria, Valeria Muccifora

    2009-12-01

    We review recent progress in the study of parton propagation, interaction and fragmentation in both cold and hot strongly interacting matter. Experimental highlights on high-energy hadron production in deep inelastic lepton-nucleus scattering, proton-nucleus and heavy-ion collisions, as well as Drell-Yan processes in hadron-nucleus collisions are presented. The existing theoretical frameworks for describing the in-medium interaction of energetic partons and the space-time evolution of their fragmentation into hadrons are discussed and confronted to experimental data. We conclude with a list of theoretical and experimental open issues, and a brief description of future relevant experiments and facilities.

  9. Acoustic propagation mode in a cylindrical plasma

    International Nuclear Information System (INIS)

    Ishida, Yoshio; Idehara, Toshitaka; Inada, Hideyo

    1975-01-01

    The sound velocity in a cylindrical plasma produced by a high frequency discharge is measured by an interferometer system. The result shows that the acoustic wave guide effect does exist in a neutral gas and in a plasma. It is found that the wave propagates in the mode m=2 in a rigid boundary above the cut-off frequency fsub(c) and in the mode m=0 below fsub(c). Because the mode m=0 is identical to a plane wave, the sound velocity in free space can be evaluated exactly. In the mode m=2, the sound velocity approaches the free space value, when the frequency increases sufficiently. (auth.)

  10. Botnet Propagation Via Public Websited Detection Algorithm

    Directory of Open Access Journals (Sweden)

    Jonas Juknius

    2011-08-01

    Full Text Available The networks of compromised and remotely controlled computers (bots are widely used in many Internet fraudulent activities, especially in the distributed denial of service attacks. Brute force gives enormous power to bot masters and makes botnet traffic visible; therefore, some countermeasures might be applied at early stages. Our study focuses on detecting botnet propagation via public websites. The provided algorithm might help with preventing from massive infections when popular web sites are compromised without spreading visual changes used for malware in botnets.Article in English

  11. Earth-Space Propagation Data Bases

    Science.gov (United States)

    Smith, Ernest K.

    1996-01-01

    This paper, designed for the newcomer rather than the expert, will take a rather broad view of what is meant by 'propagation data bases' in that it will take the term to mean both the actual measurements and models of Earth-space paths. The text will largely be drawn from International Radio Consultative Committee (CCIR) reports, now annexed to the Recommendations of the International Telecommunications Union-R Study Group 3, plus some experience with a course taught at the University of Colorado.

  12. Target & Propagation Models for the FINDER Radar

    Science.gov (United States)

    Cable, Vaughn; Lux, James; Haque, Salmon

    2013-01-01

    Finding persons still alive in piles of rubble following an earthquake, a severe storm, or other disaster is a difficult problem. JPL is currently developing a victim detection radar called FINDER (Finding Individuals in Emergency and Response). The subject of this paper is directed toward development of propagation & target models needed for simulation & testing of such a system. These models are both physical (real rubble piles) and numerical. Early results from the numerical modeling phase show spatial and temporal spreading characteristics when signals are passed through a randomly mixed rubble pile.

  13. Scattering effect on entanglement propagation in RCFTs

    Energy Technology Data Exchange (ETDEWEB)

    Numasawa, Tokiro [Yukawa Institute for Theoretical Physics, Kyoto University,Kitashirakawa Oiwakecho, Sakyo-ku, Kyoto, 606-8502 (Japan); Kavli Institute for Theoretical Physics, University of California Santa Barbara,Santa Barbara, CA, 93106 (United States)

    2016-12-14

    In this paper we discuss the scattering effect on entanglement propagation in RCFTs. In our setup, we consider the time evolution of excited states created by the insertion of many local operators. Our results show that because of the finiteness of quantum dimension, entanglement is not changed after the scattering in RCFTs. In this mean, entanglement is conserved after the scattering event in RCFTs, which reflects the integrability of the system. Our results are also consistent with the free quasiparticle picture after the global quenches.

  14. Pressure wave propagation in sodium loop

    International Nuclear Information System (INIS)

    Botelho, D.A.

    1989-01-01

    A study was done on the pressure wave propagation within the pipes and mixture vessel of a termohydraulic loop for thermal shock with sodium. It was used the characteristic method to solve the one-dimensional continuity and momentum equations. The numerical model includes the pipes and the effects of valves and other accidents on pressure losses. The study was based on designer informations and engineering tables. It was evaluated the pressure wave sizes, parametrically as a function of the draining valve closure times. (author) [pt

  15. Thermoelastic wave propagation in laminated composites plates

    Directory of Open Access Journals (Sweden)

    Verma K. L.

    2012-12-01

    Full Text Available The dispersion of thermoelastic waves propagation in an arbitrary direction in laminated composites plates is studied in the framework of generalized thermoelasticity in this article. Three dimensional field equations of thermoelasticity with relaxation times are considered. Characteristic equation is obtained on employing the continuity of displacements, temperature, stresses and thermal gradient at the layers’ interfaces. Some important particular cases such as of free waves on reducing plates to single layer and the surface waves when thickness tends to infinity are also discussed. Uncoupled and coupled thermoelasticity are the particular cases of the obtained results. Numerical results are also obtained and represented graphically.

  16. Analytical propagation of uncertainties through fault trees

    International Nuclear Information System (INIS)

    Hauptmanns, Ulrich

    2002-01-01

    A method is presented which enables one to propagate uncertainties described by uniform probability density functions through fault trees. The approach is analytical. It is based on calculating the expected value and the variance of the top event probability. These two parameters are then equated with the corresponding ones of a beta-distribution. An example calculation comparing the analytically calculated beta-pdf (probability density function) with the top event pdf obtained using the Monte-Carlo method shows excellent agreement at a much lower expense of computing time

  17. Wave propagation in elastic layers with damping

    DEFF Research Database (Denmark)

    Sorokin, Sergey; Darula, Radoslav

    2016-01-01

    The conventional concepts of a loss factor and complex-valued elastic moduli are used to study wave attenuation in a visco-elastic layer. The hierarchy of reduced-order models is employed to assess attenuation levels in various situations. For the forcing problem, the attenuation levels are found...... for alternative excitation cases. The differences between two regimes, the low frequency one, when a waveguide supports only one propagating wave, and the high frequency one, when several waves are supported, are demonstrated and explained....

  18. NLO error propagation exercise data collection system

    International Nuclear Information System (INIS)

    Keisch, B.; Bieber, A.M. Jr.

    1983-01-01

    A combined automated and manual system for data collection is described. The system is suitable for collecting, storing, and retrieving data related to nuclear material control at a bulk processing facility. The system, which was applied to the NLO operated Feed Materials Production Center, was successfully demonstrated for a selected portion of the facility. The instrumentation consisted of off-the-shelf commercial equipment and provided timeliness, convenience, and efficiency in providing information for generating a material balance and performing error propagation on a sound statistical basis

  19. Laser beam propagation through random media

    CERN Document Server

    Andrews, Larry C

    2005-01-01

    Since publication of the first edition of this text in 1998, there have been several new, important developments in the theory of beam wave propagation through a random medium, which have been incorporated into this second edition. Also new to this edition are models for the scintillation index under moderate-to-strong irradiance fluctuations; models for aperture averaging based on ABCD ray matrices; beam wander and its effects on scintillation; theory of partial coherence of the source; models of rough targets for ladar applications; phase fluctuations; analysis of other beam shapes; plus exp

  20. Laser beam propagation in nonlinear optical media

    CERN Document Server

    Guha, Shekhar

    2013-01-01

    ""This is very unique and promises to be an extremely useful guide to a host of workers in the field. They have given a generalized presentation likely to cover most if not all situations to be encountered in the laboratory, yet also highlight several specific examples that clearly illustrate the methods. They have provided an admirable contribution to the community. If someone makes their living by designing lasers, optical parametric oscillators or other devices employing nonlinear crystals, or designing experiments incorporating laser beam propagation through linear or nonlinear media, then

  1. Shock propagation in locally driven granular systems

    Science.gov (United States)

    Joy, Jilmy P.; Pathak, Sudhir N.; Das, Dibyendu; Rajesh, R.

    2017-09-01

    We study shock propagation in a system of initially stationary hard spheres that is driven by a continuous injection of particles at the origin. The disturbance created by the injection of energy spreads radially outward through collisions between particles. Using scaling arguments, we determine the exponent characterizing the power-law growth of this disturbance in all dimensions. The scaling functions describing the various physical quantities are determined using large-scale event-driven simulations in two and three dimensions for both elastic and inelastic systems. The results are shown to describe well the data from two different experiments on granular systems that are similarly driven.

  2. Light Propagation Through Transition Metal Dichalcogenides

    Science.gov (United States)

    Stevens, Christopher; Paul, Jagannath; Zhang, Haoxiang; Stier, Andreas; Karaiskaj, Denis

    C.E.STEVENS,J.PAUL,H.ZHANG, Dept. of Physics, University of South Florida, Tampa, Florida 33620, USA. A.V.STIER, National High Magnetic Field Laboratory, Los Alamos, New Mexico 87545, D. KARAISKAJ, Dept. of Physics, University of South Florida, Tampa, Florida 33620, USA. - Using broadband light, the propagation of light through MoSe2 and WSe2 was investigated. Measuring the optical density for samples with different number of layers, we found that these values differ from what the Beer-Lambert Law predicts. The results were also modeled theoretically according to an effective two-band model. Funded by The Department of Energy.

  3. Electromagnetic wave propagating along a space curve

    Science.gov (United States)

    Lai, Meng-Yun; Wang, Yong-Long; Liang, Guo-Hua; Wang, Fan; Zong, Hong-Shi

    2018-03-01

    By using the thin-layer approach, we derive the effective equation for the electromagnetic wave propagating along a space curve. We find intrinsic spin-orbit, extrinsic spin-orbit, and extrinsic orbital angular-momentum and intrinsic orbital angular-momentum couplings induced by torsion, which can lead to geometric phase, spin, and orbital Hall effects. And we show the helicity inversion induced by curvature that can convert a right-handed circularly polarized electromagnetic wave into a left-handed polarized one, vice versa. Finally, we demonstrate that the gauge invariance of the effective dynamics is protected by the geometrically induced gauge potential.

  4. Spectral transfer functions of body waves propagating through a stratified medium. Part 1: Basic theory by means of matrix propagators

    International Nuclear Information System (INIS)

    Macia, R.; Correig, A.M.

    1987-01-01

    Seismic wave propagation is described by a second order differential equation for medium displacement. By Fourier transforming with respect to time and space, wave equation transforms into a system of first order linear differential equations for the Fourier transform of displacement and stress. This system of differential equations is solved by means of Matrix Propagator and applied to the propagation of body waves in stratified media. The matrix propagators corresponding to P-SV and SH waves in homogeneous medium are found as an intermediate step to obtain the spectral response of body waves propagating through a stratified medium with homogeneous layers. (author) 14 refs

  5. Transition States from Empirical Force Fields

    DEFF Research Database (Denmark)

    Jensen, Frank; Norrby, Per-Ola

    2003-01-01

    This is an overview of the use of empirical force fields in the study of reaction mechanisms. EVB-type methods (including RFF and MCMM) produce full reaction surfaces by mixing, in the simplest case, known force fields describing reactants and products. The SEAM method instead locates approximate...

  6. Uncertainty Propagation in Monte Carlo Depletion Analysis

    International Nuclear Information System (INIS)

    Shim, Hyung Jin; Kim, Yeong-il; Park, Ho Jin; Joo, Han Gyu; Kim, Chang Hyo

    2008-01-01

    A new formulation aimed at quantifying uncertainties of Monte Carlo (MC) tallies such as k eff and the microscopic reaction rates of nuclides and nuclide number densities in MC depletion analysis and examining their propagation behaviour as a function of depletion time step (DTS) is presented. It is shown that the variance of a given MC tally used as a measure of its uncertainty in this formulation arises from four sources; the statistical uncertainty of the MC tally, uncertainties of microscopic cross sections and nuclide number densities, and the cross correlations between them and the contribution of the latter three sources can be determined by computing the correlation coefficients between the uncertain variables. It is also shown that the variance of any given nuclide number density at the end of each DTS stems from uncertainties of the nuclide number densities (NND) and microscopic reaction rates (MRR) of nuclides at the beginning of each DTS and they are determined by computing correlation coefficients between these two uncertain variables. To test the viability of the formulation, we conducted MC depletion analysis for two sample depletion problems involving a simplified 7x7 fuel assembly (FA) and a 17x17 PWR FA, determined number densities of uranium and plutonium isotopes and their variances as well as k ∞ and its variance as a function of DTS, and demonstrated the applicability of the new formulation for uncertainty propagation analysis that need be followed in MC depletion computations. (authors)

  7. Optimizing online social networks for information propagation.

    Directory of Open Access Journals (Sweden)

    Duan-Bing Chen

    Full Text Available Online users nowadays are facing serious information overload problem. In recent years, recommender systems have been widely studied to help people find relevant information. Adaptive social recommendation is one of these systems in which the connections in the online social networks are optimized for the information propagation so that users can receive interesting news or stories from their leaders. Validation of such adaptive social recommendation methods in the literature assumes uniform distribution of users' activity frequency. In this paper, our empirical analysis shows that the distribution of online users' activity is actually heterogenous. Accordingly, we propose a more realistic multi-agent model in which users' activity frequency are drawn from a power-law distribution. We find that previous social recommendation methods lead to serious delay of information propagation since many users are connected to inactive leaders. To solve this problem, we design a new similarity measure which takes into account users' activity frequencies. With this similarity measure, the average delay is significantly shortened and the recommendation accuracy is largely improved.

  8. Optimizing online social networks for information propagation.

    Science.gov (United States)

    Chen, Duan-Bing; Wang, Guan-Nan; Zeng, An; Fu, Yan; Zhang, Yi-Cheng

    2014-01-01

    Online users nowadays are facing serious information overload problem. In recent years, recommender systems have been widely studied to help people find relevant information. Adaptive social recommendation is one of these systems in which the connections in the online social networks are optimized for the information propagation so that users can receive interesting news or stories from their leaders. Validation of such adaptive social recommendation methods in the literature assumes uniform distribution of users' activity frequency. In this paper, our empirical analysis shows that the distribution of online users' activity is actually heterogenous. Accordingly, we propose a more realistic multi-agent model in which users' activity frequency are drawn from a power-law distribution. We find that previous social recommendation methods lead to serious delay of information propagation since many users are connected to inactive leaders. To solve this problem, we design a new similarity measure which takes into account users' activity frequencies. With this similarity measure, the average delay is significantly shortened and the recommendation accuracy is largely improved.

  9. A general approach to error propagation

    International Nuclear Information System (INIS)

    Sanborn, J.B.

    1987-01-01

    A computational approach to error propagation is explained. It is shown that the application of the first-order Taylor theory to a fairly general expression representing an inventory or inventory-difference quantity leads naturally to a data structure that is useful for structuring error-propagation calculations. This data structure incorporates six types of data entities: (1) the objects in the material balance, (2) numerical parameters that describe these objects, (3) groups or sets of objects, (4) the terms which make up the material-balance equation, (5) the errors or sources of variance and (6) the functions or subroutines that represent Taylor partial derivatives. A simple algorithm based on this data structure can be defined using formulas that are sums of squares of sums. The data structures and algorithms described above have been implemented as computer software in FORTRAN for IBM PC-type machines. A free-form data-entry format allows users to separate data as they wish into separate files and enter data using a text editor. The program has been applied to the computation of limits of error for inventory differences (LEIDs) within the DOE complex. 1 ref., 3 figs

  10. EPIC: an Error Propagation/Inquiry Code

    International Nuclear Information System (INIS)

    Baker, A.L.

    1985-01-01

    The use of a computer program EPIC (Error Propagation/Inquiry Code) will be discussed. EPIC calculates the variance of a materials balance closed about a materials balance area (MBA) in a processing plant operated under steady-state conditions. It was designed for use in evaluating the significance of inventory differences in the Department of Energy (DOE) nuclear plants. EPIC rapidly estimates the variance of a materials balance using average plant operating data. The intent is to learn as much as possible about problem areas in a process with simple straightforward calculations assuming a process is running in a steady-state mode. EPIC is designed to be used by plant personnel or others with little computer background. However, the user should be knowledgeable about measurement errors in the system being evaluated and have a limited knowledge of how error terms are combined in error propagation analyses. EPIC contains six variance equations; the appropriate equation is used to calculate the variance at each measurement point. After all of these variances are calculated, the total variance for the MBA is calculated using a simple algebraic sum of variances. The EPIC code runs on any computer that accepts a standard form of the BASIC language. 2 refs., 1 fig., 6 tabs

  11. Simulation of ultrasound propagation in bone

    Science.gov (United States)

    Kaufman, Jonathan J.; Luo, Gangming; Siffert, Robert S.

    2004-10-01

    Ultrasound has been proposed as a means to noninvasively assess bone and, particularly, bone strength and fracture risk, as for example in osteoporosis. Because strength is a function of both mineral density and architecture, ultrasound has the potential to provide more accurate measurement of bone integrity than, for example, with x-ray absorptiometric methods. Although some of this potential has already been realized-a number of clinical devices are presently available-there is still much that is unknown regarding the interaction of ultrasound with bone. Because of the inherent complexity of the propagation medium, few analytic solutions exist with practical application. For this reason, ultrasound simulation techniques have been developed and applied to a number of different problems of interest in ultrasonic bone assessment. Both 2D and 3D simulation results will be presented, including the effects of architecture and density on the received waveform, propagation effects of both cortical and trabecular bone, and the relative contributions of scattering and absorption to attenuation in trabecular bone. The results of these simulation studies should lead to improved understanding and ultimately to more effective clinical devices for ultrasound bone assessment. [This work was supported by The Carroll and Milton Petrie Foundation and by SBIR Grant No. 1R43RR16750 from the National Center for Research Resources of the NIH.

  12. Calculating Quench Propagation with ANSYS(regsign)

    International Nuclear Information System (INIS)

    Caspi, S.; Chiesa, L.; Ferracin, P.; Gourlay, S.A.; Hafalia, R.; Hinkins, R.; Lietzke, A.F.; Prestemon, S.

    2002-01-01

    A commercial Finite-Element-Analysis program, ANSYS(reg s ign), is widely used in structural and thermal analysis. With the program's ability to include non-linear material properties and import complex CAD files, one can generate coil geometries and simulate quench propagation in superconducting magnets. A 'proof-of-principle' finite element model was developed assuming a resistivity that increases linearly from zero to its normal value at a temperature consistent with the assumed B magnetic field. More sophisticated models could easily include finer-grained coil, cable, structural, and circuit details. A quench is provoked by raising the temperature of an arbitrary superconducting element above its T c . The time response to this perturbation is calculated using small time-steps to allow convergence between steps. Snapshots of the temperature and voltage distributions allow examination of longitudinal and turn-to-turn quench propagation, quench-front annihilation, and cryo-stability. Modeling details are discussed, and a computed voltage history was compared with measurements from a recent magnet test.

  13. Edit propagation using geometric relationship functions

    KAUST Repository

    Guerrero, Paul; Jeschke, Stefan; Wimmer, Michael; Wonka, Peter

    2014-01-01

    We propose a method for propagating edit operations in 2D vector graphics, based on geometric relationship functions. These functions quantify the geometric relationship of a point to a polygon, such as the distance to the boundary or the direction to the closest corner vertex. The level sets of the relationship functions describe points with the same relationship to a polygon. For a given query point, we first determine a set of relationships to local features, construct all level sets for these relationships, and accumulate them. The maxima of the resulting distribution are points with similar geometric relationships. We show extensions to handle mirror symmetries, and discuss the use of relationship functions as local coordinate systems. Our method can be applied, for example, to interactive floorplan editing, and it is especially useful for large layouts, where individual edits would be cumbersome. We demonstrate populating 2D layouts with tens to hundreds of objects by propagating relatively few edit operations. © 2014 ACM 0730-0301/2014/03- ART15 $15.00.

  14. Neutrino propagation in a fluctuating sun

    International Nuclear Information System (INIS)

    Burgess, C.P.; Michaud, D.

    1997-01-01

    We adapt to neutrino physics a general formulation for particle propagation in fluctuating media, initially developed for applications to electromagnetism and neutron optics. In leading approximation this formalism leads to the usual MSW effective Hamiltonian governing neutrino propagation through a medium. Next-to-leading contributions describe deviations from this description, which arise due to neutrino interactions with fluctuations in the medium. We compute these corrections for two types of fluctuations: (i) microscopic thermal fluctuations and (ii) macroscopic fluctuations in the medium s density. While the first of these reproduces standard estimates, which are negligible for applications to solar neutrinos, we find that the second can be quite large, since it grows in size with the correlation length of the fluctuation. We consider two models in some detail. For fluctuations whose correlations extend only over a local region in space of length l, appreciable effects for MSW oscillations arise if (δn/n) 2 l approx-gt 100m or so. Alternatively, a crude model of helioseismic p-waves gives appreciable effects only when (δn/n)approx-gt 1%. In general the dominant effect is to diminish the quality of the resonance, making the suppression of the 7 Be neutrinos a good experimental probe of fluctuations deep within the sun. Fluctuations can also provide a new mechanism for reducing the solar neutrino flux, giving an energy-independent suppression factor of 1/2 away from the resonant region, even for small vacuum mixing angles. copyright 1997 Academic Press, Inc

  15. VEGETATIVE PROPAGATION OF Schizolobium amazonicum BY cutting

    Directory of Open Access Journals (Sweden)

    Poliana Coqueiro Dias

    2015-09-01

    Full Text Available The aim of this study was to develop a methodology for the vegetative propagation of paricá (Schizolobium amazonicum through cutting, evaluating the effect of IBA (0, 8000, 16000 and 32,000 mg.L-1 on rooting of apical and intermediate stakes. The base of the cuttings were dipped in IBA solution for 10 seconds and then were staked in polyethylene tubes of 110 cm³, filled with organic substrate (Bioplant®. The irrigation of the seedlings was carried out by means of a nebulization system with a uniform flow rate of 7 L.h-1. After 40 days, were evaluated: percentage of survival, rooting percentage, percentage of roots observed at the lower end of the plastic tube, average number of roots, length of roots, presence of calluses, vigor and root dry matter. The results for the characteristics evaluated, with emphasis on survival, showed the highest averages were obtained at intermediate stakes, regardless of the dose of IBA. The highest rooting percentage, root number, length and dry mass of roots, in both types of cuttings was obtained with the highest dose tested of AIB (32,000 mg.L-1. Based on these results, it is concluded that the technique of cutting associated with application of plant growth regulators can be used for vegetative propagation of S. amazonicum.

  16. Dynamical Models for Computer Viruses Propagation

    Directory of Open Access Journals (Sweden)

    José R. C. Piqueira

    2008-01-01

    Full Text Available Nowadays, digital computer systems and networks are the main engineering tools, being used in planning, design, operation, and control of all sizes of building, transportation, machinery, business, and life maintaining devices. Consequently, computer viruses became one of the most important sources of uncertainty, contributing to decrease the reliability of vital activities. A lot of antivirus programs have been developed, but they are limited to detecting and removing infections, based on previous knowledge of the virus code. In spite of having good adaptation capability, these programs work just as vaccines against diseases and are not able to prevent new infections based on the network state. Here, a trial on modeling computer viruses propagation dynamics relates it to other notable events occurring in the network permitting to establish preventive policies in the network management. Data from three different viruses are collected in the Internet and two different identification techniques, autoregressive and Fourier analyses, are applied showing that it is possible to forecast the dynamics of a new virus propagation by using the data collected from other viruses that formerly infected the network.

  17. Photoelectric observations of propagating sunspot oscillations

    International Nuclear Information System (INIS)

    Lites, B.W.; White, O.R.; Packman, D.

    1982-01-01

    The Sacramento Park Observatory Vacuum Tower Telescope and diode array were used to make repeated intensity and velocity images of a large, isolated sunspot in both a chromospheric (lambda8542 Ca II) and a photospheric (lambda5576 Fe I) line. The movie of the digital data for the chromospheric line shows clearly a relationship between the propagating umbral disturbances and the running penumbral waves. The velocities for transverse propagating of the umbral and penumbral disturbances are 60--70 km s -1 and 20--35 km s -1 , respectively. Power spectra of the oscillations show a sharp peak at a period of about 170 s in both the velocity and intensity signals. The rms velocity fluctuation of this power peak is 0.26 km s -1 . The oscillations at any given point in the sunspot are very regular, and the phase relationship between the velocity and intensity of the chromospheric oscillations is radically different than that for the quiet Sun. Our preliminary interpretation of the phase relationship involves acoustic waves with wave vector directed downwards along the magnetic field lines; however, this interpretation relies on assumptions involved in the data reduction scheme. The mechanical energy flux carried by the observed umbral disturbances does not appear to be a significant contributor to the overall energy budget of the sunspot or the surrounding active region

  18. Edit propagation using geometric relationship functions

    KAUST Repository

    Guerrero, Paul

    2014-04-15

    We propose a method for propagating edit operations in 2D vector graphics, based on geometric relationship functions. These functions quantify the geometric relationship of a point to a polygon, such as the distance to the boundary or the direction to the closest corner vertex. The level sets of the relationship functions describe points with the same relationship to a polygon. For a given query point, we first determine a set of relationships to local features, construct all level sets for these relationships, and accumulate them. The maxima of the resulting distribution are points with similar geometric relationships. We show extensions to handle mirror symmetries, and discuss the use of relationship functions as local coordinate systems. Our method can be applied, for example, to interactive floorplan editing, and it is especially useful for large layouts, where individual edits would be cumbersome. We demonstrate populating 2D layouts with tens to hundreds of objects by propagating relatively few edit operations. © 2014 ACM 0730-0301/2014/03- ART15 $15.00.

  19. Front Propagation in Stochastic Neural Fields

    KAUST Repository

    Bressloff, Paul C.

    2012-01-01

    We analyze the effects of extrinsic multiplicative noise on front propagation in a scalar neural field with excitatory connections. Using a separation of time scales, we represent the fluctuating front in terms of a diffusive-like displacement (wandering) of the front from its uniformly translating position at long time scales, and fluctuations in the front profile around its instantaneous position at short time scales. One major result of our analysis is a comparison between freely propagating fronts and fronts locked to an externally moving stimulus. We show that the latter are much more robust to noise, since the stochastic wandering of the mean front profile is described by an Ornstein-Uhlenbeck process rather than a Wiener process, so that the variance in front position saturates in the long time limit rather than increasing linearly with time. Finally, we consider a stochastic neural field that supports a pulled front in the deterministic limit, and show that the wandering of such a front is now subdiffusive. © 2012 Society for Industrial and Applied Mathematics.

  20. Theoretical models for ultrashort electromagnetic pulse propagation in nonlinear metamaterials

    International Nuclear Information System (INIS)

    Wen, Shuangchun; Xiang, Yuanjiang; Dai, Xiaoyu; Tang, Zhixiang; Su, Wenhua; Fan, Dianyuan

    2007-01-01

    A metamaterial (MM) differs from an ordinary optical material mainly in that it has a dispersive magnetic permeability and offers greatly enhanced design freedom to alter the linear and nonlinear properties. This makes it possible for us to control the propagation of ultrashort electromagnetic pulses at will. Here we report on generic features of ultrashort electromagnetic pulse propagation and demonstrate the controllability of both the linear and nonlinear parameters of models for pulse propagation in MMs. First, we derive a generalized system of coupled three-dimensional nonlinear Schroedinger equations (NLSEs) suitable for few-cycle pulse propagation in a MM with both nonlinear electric polarization and nonlinear magnetization. The coupled equations recover previous models for pulse propagation in both ordinary material and a MM under the same conditions. Second, by using the coupled NLSEs in the Drude dispersive model as an example, we identify the respective roles of the dispersive electric permittivity and magnetic permeability in ultrashort pulse propagation and disclose some additional features of pulse propagation in MMs. It is shown that, for linear propagation, the sign and magnitude of space-time focusing can be controlled through adjusting the linear dispersive permittivity and permeability. For nonlinear propagation, the linear dispersive permittivity and permeability are incorporated into the nonlinear magnetization and nonlinear polarization, respectively, resulting in controllable magnetic and electric self-steepening effects and higher-order dispersively nonlinear terms in the propagation models