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Sample records for functional approximation ii

  1. Quantal density functional theory II. Approximation methods and applications

    International Nuclear Information System (INIS)

    Sahni, Viraht

    2010-01-01

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

  2. Legendre-tau approximation for functional differential equations. II - The linear quadratic optimal control problem

    Science.gov (United States)

    Ito, Kazufumi; Teglas, Russell

    1987-01-01

    The numerical scheme based on the Legendre-tau approximation is proposed to approximate the feedback solution to the linear quadratic optimal control problem for hereditary differential systems. The convergence property is established using Trotter ideas. The method yields very good approximations at low orders and provides an approximation technique for computing closed-loop eigenvalues of the feedback system. A comparison with existing methods (based on averaging and spline approximations) is made.

  3. Theory for site-site pair distribution functions of molecular fluids. II. Approximations for the Percus--Yevick site-site direct correlation functions

    International Nuclear Information System (INIS)

    Johnson, E.

    1977-01-01

    A theory for site-site pair distribution functions of molecular fluids is derived from the Ornstein-Zernike equation. Atom-atom pair distribution functions of this theory which were obtained by using different approximations for the Percus-Yevick site-site direct correlation functions are compared

  4. Measure Fields for Function Approximation

    Science.gov (United States)

    1993-06-01

    intelligence research is provided by ONR contract N00014-91-J-4038 J.L. Marroquin was supported in part by a grant from the Consejo Nacional de Ciencia y ... Tecnologia , Mexico. _ 93-28011 9-3 -- -" nnuM IInu 4 0 0 0 1 Introduction imating functions are always discontinuous, and the dis- continuities are...capacity and generalization capabili- is present panel (a) of figure 1 shows a function z(z, y ) ties. that is equal to a tilted plane inside an L

  5. Nonlinear Ritz approximation for Fredholm functionals

    Directory of Open Access Journals (Sweden)

    Mudhir A. Abdul Hussain

    2015-11-01

    Full Text Available In this article we use the modify Lyapunov-Schmidt reduction to find nonlinear Ritz approximation for a Fredholm functional. This functional corresponds to a nonlinear Fredholm operator defined by a nonlinear fourth-order differential equation.

  6. Polynomial approximation of functions in Sobolev spaces

    International Nuclear Information System (INIS)

    Dupont, T.; Scott, R.

    1980-01-01

    Constructive proofs and several generalizations of approximation results of J. H. Bramble and S. R. Hilbert are presented. Using an averaged Taylor series, we represent a function as a polynomical plus a remainder. The remainder can be manipulated in many ways to give different types of bounds. Approximation of functions in fractional order Sobolev spaces is treated as well as the usual integer order spaces and several nonstandard Sobolev-like spaces

  7. Semiclassical initial value approximation for Green's function.

    Science.gov (United States)

    Kay, Kenneth G

    2010-06-28

    A semiclassical initial value approximation is obtained for the energy-dependent Green's function. For a system with f degrees of freedom the Green's function expression has the form of a (2f-1)-dimensional integral over points on the energy surface and an integral over time along classical trajectories initiated from these points. This approximation is derived by requiring an integral ansatz for Green's function to reduce to Gutzwiller's semiclassical formula when the integrations are performed by the stationary phase method. A simpler approximation is also derived involving only an (f-1)-dimensional integral over momentum variables on a Poincare surface and an integral over time. The relationship between the present expressions and an earlier initial value approximation for energy eigenfunctions is explored. Numerical tests for two-dimensional systems indicate that good accuracy can be obtained from the initial value Green's function for calculations of autocorrelation spectra and time-independent wave functions. The relative advantages of initial value approximations for the energy-dependent Green's function and the time-dependent propagator are discussed.

  8. RATIONAL APPROXIMATIONS TO GENERALIZED HYPERGEOMETRIC FUNCTIONS.

    Science.gov (United States)

    Under weak restrictions on the various free parameters, general theorems for rational representations of the generalized hypergeometric functions...and certain Meijer G-functions are developed. Upon specialization, these theorems yield a sequency of rational approximations which converge to the

  9. Smooth function approximation using neural networks.

    Science.gov (United States)

    Ferrari, Silvia; Stengel, Robert F

    2005-01-01

    An algebraic approach for representing multidimensional nonlinear functions by feedforward neural networks is presented. In this paper, the approach is implemented for the approximation of smooth batch data containing the function's input, output, and possibly, gradient information. The training set is associated to the network adjustable parameters by nonlinear weight equations. The cascade structure of these equations reveals that they can be treated as sets of linear systems. Hence, the training process and the network approximation properties can be investigated via linear algebra. Four algorithms are developed to achieve exact or approximate matching of input-output and/or gradient-based training sets. Their application to the design of forward and feedback neurocontrollers shows that algebraic training is characterized by faster execution speeds and better generalization properties than contemporary optimization techniques.

  10. Multidimensional stochastic approximation using locally contractive functions

    Science.gov (United States)

    Lawton, W. M.

    1975-01-01

    A Robbins-Monro type multidimensional stochastic approximation algorithm which converges in mean square and with probability one to the fixed point of a locally contractive regression function is developed. The algorithm is applied to obtain maximum likelihood estimates of the parameters for a mixture of multivariate normal distributions.

  11. On approximation of functions by product operators

    Directory of Open Access Journals (Sweden)

    Hare Krishna Nigam

    2013-12-01

    Full Text Available In the present paper, two quite new reults on the degree of approximation of a function f belonging to the class Lip(α,r, 1≤ r <∞ and the weighted class W(Lr,ξ(t, 1≤ r <∞ by (C,2(E,1 product operators have been obtained. The results obtained in the present paper generalize various known results on single operators.

  12. Function approximation of tasks by neural networks

    International Nuclear Information System (INIS)

    Gougam, L.A.; Chikhi, A.; Mekideche-Chafa, F.

    2008-01-01

    For several years now, neural network models have enjoyed wide popularity, being applied to problems of regression, classification and time series analysis. Neural networks have been recently seen as attractive tools for developing efficient solutions for many real world problems in function approximation. The latter is a very important task in environments where computation has to be based on extracting information from data samples in real world processes. In a previous contribution, we have used a well known simplified architecture to show that it provides a reasonably efficient, practical and robust, multi-frequency analysis. We have investigated the universal approximation theory of neural networks whose transfer functions are: sigmoid (because of biological relevance), Gaussian and two specified families of wavelets. The latter have been found to be more appropriate to use. The aim of the present contribution is therefore to use a m exican hat wavelet a s transfer function to approximate different tasks relevant and inherent to various applications in physics. The results complement and provide new insights into previously published results on this problem

  13. When Density Functional Approximations Meet Iron Oxides.

    Science.gov (United States)

    Meng, Yu; Liu, Xing-Wu; Huo, Chun-Fang; Guo, Wen-Ping; Cao, Dong-Bo; Peng, Qing; Dearden, Albert; Gonze, Xavier; Yang, Yong; Wang, Jianguo; Jiao, Haijun; Li, Yongwang; Wen, Xiao-Dong

    2016-10-11

    Three density functional approximations (DFAs), PBE, PBE+U, and Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE), were employed to investigate the geometric, electronic, magnetic, and thermodynamic properties of four iron oxides, namely, α-FeOOH, α-Fe 2 O 3 , Fe 3 O 4 , and FeO. Comparing our calculated results with available experimental data, we found that HSE (a = 0.15) (containing 15% "screened" Hartree-Fock exchange) can provide reliable values of lattice constants, Fe magnetic moments, band gaps, and formation energies of all four iron oxides, while standard HSE (a = 0.25) seriously overestimates the band gaps and formation energies. For PBE+U, a suitable U value can give quite good results for the electronic properties of each iron oxide, but it is challenging to accurately get other properties of the four iron oxides using the same U value. Subsequently, we calculated the Gibbs free energies of transformation reactions among iron oxides using the HSE (a = 0.15) functional and plotted the equilibrium phase diagrams of the iron oxide system under various conditions, which provide reliable theoretical insight into the phase transformations of iron oxides.

  14. Beyond the relativistic mean-field approximation. II. Configuration mixing of mean-field wave functions projected on angular momentum and particle number

    International Nuclear Information System (INIS)

    Niksic, T.; Vretenar, D.; Ring, P.

    2006-01-01

    The framework of relativistic self-consistent mean-field models is extended to include correlations related to the restoration of broken symmetries and to fluctuations of collective variables. The generator coordinate method is used to perform configuration mixing of angular-momentum and particle-number projected relativistic wave functions. The geometry is restricted to axially symmetric shapes, and the intrinsic wave functions are generated from the solutions of the relativistic mean-field+Lipkin-Nogami BCS equations, with a constraint on the mass quadrupole moment. The model employs a relativistic point-coupling (contact) nucleon-nucleon effective interaction in the particle-hole channel, and a density-independent δ-interaction in the pairing channel. Illustrative calculations are performed for 24 Mg, 32 S, and 36 Ar, and compared with results obtained employing the model developed in the first part of this work, i.e., without particle-number projection, as well as with the corresponding nonrelativistic models based on Skyrme and Gogny effective interactions

  15. Discovery of functional and approximate functional dependencies in relational databases

    Directory of Open Access Journals (Sweden)

    Ronald S. King

    2003-01-01

    Full Text Available This study develops the foundation for a simple, yet efficient method for uncovering functional and approximate functional dependencies in relational databases. The technique is based upon the mathematical theory of partitions defined over a relation's row identifiers. Using a levelwise algorithm the minimal non-trivial functional dependencies can be found using computations conducted on integers. Therefore, the required operations on partitions are both simple and fast. Additionally, the row identifiers provide the added advantage of nominally identifying the exceptions to approximate functional dependencies, which can be used effectively in practical data mining applications.

  16. Approximation of Analytic Functions by Bessel's Functions of Fractional Order

    Directory of Open Access Journals (Sweden)

    Soon-Mo Jung

    2011-01-01

    Full Text Available We will solve the inhomogeneous Bessel's differential equation x2y″(x+xy′(x+(x2-ν2y(x=∑m=0∞amxm, where ν is a positive nonintegral number and apply this result for approximating analytic functions of a special type by the Bessel functions of fractional order.

  17. Approximating Smooth Step Functions Using Partial Fourier Series Sums

    Science.gov (United States)

    2012-09-01

    interp1(xt(ii), smoothstepbez( t(ii), min(t(ii)), max(t(ii)), ’y’), t(ii), ’linear’, ’ extrap ’); ii = find( abs(t - tau/2) <= epi ); iii = t(ii...interp1( xt(ii), smoothstepbez( rt, min(rt), max(rt), ’y’), t(ii), ’linear’, ’ extrap ’ ); % stepm(ii) = 1 - interp1(xt(ii), smoothstepbez( t(ii...min(t(ii)), max(t(ii)), ’y’), t(ii), ’linear’, ’ extrap ’); In this case, because x is also defined as a function of the independent parameter

  18. Self-consistent approximations beyond the CPA: Part II

    International Nuclear Information System (INIS)

    Kaplan, T.; Gray, L.J.

    1982-01-01

    This paper concentrates on a self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl. The construction of the augmented space formalism for a binary alloy is sketched, and the notation to be used derived. Using the operator methods of the augmented space, the self-consistent approximation is derived for the average Green's function, and for evaluating the self-energy, taking into account the scattering by clusters of excitations. The particular cluster approximation desired is derived by treating the scattering by the excitations with S /SUB T/ exactly. Fourier transforms on the disorder-space clustersite labels solve the self-consistent set of equations. Expansion to short range order in the alloy is also discussed. A method to reduce the problem to a computationally tractable form is described

  19. Function approximation with polynomial regression slines

    International Nuclear Information System (INIS)

    Urbanski, P.

    1996-01-01

    Principles of the polynomial regression splines as well as algorithms and programs for their computation are presented. The programs prepared using software package MATLAB are generally intended for approximation of the X-ray spectra and can be applied in the multivariate calibration of radiometric gauges. (author)

  20. A partition function approximation using elementary symmetric functions.

    Directory of Open Access Journals (Sweden)

    Ramu Anandakrishnan

    Full Text Available In statistical mechanics, the canonical partition function [Formula: see text] can be used to compute equilibrium properties of a physical system. Calculating [Formula: see text] however, is in general computationally intractable, since the computation scales exponentially with the number of particles [Formula: see text] in the system. A commonly used method for approximating equilibrium properties, is the Monte Carlo (MC method. For some problems the MC method converges slowly, requiring a very large number of MC steps. For such problems the computational cost of the Monte Carlo method can be prohibitive. Presented here is a deterministic algorithm - the direct interaction algorithm (DIA - for approximating the canonical partition function [Formula: see text] in [Formula: see text] operations. The DIA approximates the partition function as a combinatorial sum of products known as elementary symmetric functions (ESFs, which can be computed in [Formula: see text] operations. The DIA was used to compute equilibrium properties for the isotropic 2D Ising model, and the accuracy of the DIA was compared to that of the basic Metropolis Monte Carlo method. Our results show that the DIA may be a practical alternative for some problems where the Monte Carlo method converge slowly, and computational speed is a critical constraint, such as for very large systems or web-based applications.

  1. Discontinuous approximate molecular electronic wave-functions

    International Nuclear Information System (INIS)

    Stuebing, E.W.; Weare, J.H.; Parr, R.G.

    1977-01-01

    Following Kohn, Schlosser and Marcus and Weare and Parr an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The functional differs from the functional of the standard Rayleigh--Ritz method in the replacement of the usual kinetic energy operators circumflex T(μ) with operators circumflex T'(μ) = circumflex T(μ) + circumflex I(μ) generates contributions from surfaces of nonsmooth behavior. If one uses the nabla PSI . nabla PSI way of writing the usual kinetic energy contributions, one must add surface integrals of the product of the average of nabla PSI and the change of PSI across surfaces of discontinuity. Various calculations are carried out for the hydrogen molecule-ion and the hydrogen molecule. It is shown that ab initio calculations on molecules can be carried out quite generally with a basis of atomic orbitals exactly obeying the zero-differential overlap (ZDO) condition, and a firm basis is thereby provided for theories of molecular electronic structure invoking the ZDO aoproximation. It is demonstrated that a valence bond theory employing orbitals exactly obeying ZDO can provide an adequate account of chemical bonding, and several suggestions are made regarding molecular orbital methods

  2. ANALYTIC APPROXIMATION OF CARBON CONDENSATION ISSUES IN TYPE II SUPERNOVAE

    Energy Technology Data Exchange (ETDEWEB)

    Clayton, Donald D., E-mail: claydonald@gmail.com [Department of Physics and Astronomy, Clemson University, Clemson, SC (United States)

    2013-01-01

    I present analytic approximations for some issues related to condensation of graphite, TiC, and silicon carbide in oxygen-rich cores of supernovae of Type II. Increased understanding, which mathematical analysis can support, renders researchers more receptive to condensation in O-rich supernova gases. Taking SN 1987A as typical, my first analysis shows why the abundance of CO molecules reaches an early maximum in which free carbon remains more abundant than CO. This analysis clarifies why O-rich gas cannot oxidize C if {sup 56}Co radioactivity is as strong as in SN 1987A. My next analysis shows that the CO abundance could be regarded as being in chemical equilibrium if the CO molecule is given an effective binding energy rather than its laboratory dissociation energy. The effective binding energy makes the thermal dissociation rate of CO equal to its radioactive dissociation rate. This preserves possible relevance for the concept of chemical equilibrium. My next analysis shows that the observed abundances of CO and SiO molecules in SN 1987A rule out frequent suggestions that equilibrium condensation of SUNOCONs has occurred following atomic mixing of the He-burning shell with more central zones in such a way as to reproduce roughly the observed spectrum of isotopes in SUNOCONs while preserving C/O > 1. He atoms admixed along with the excess carbon would destroy CO and SiO molecules, leaving their observed abundances unexplained. The final analysis argues that a chemical quasiequilibrium among grains (but not gas) may exist approximately during condensation, so that its computational use is partially justified as a guide to which mineral phases would be stable against reactions with gas. I illustrate this point with quasiequilibrium calculations by Ebel and Grossman that have shown that graphite is stable even when O/C >1 if prominent molecules are justifiably excluded from the calculation of chemical equilibrium.

  3. An inductive algorithm for smooth approximation of functions

    International Nuclear Information System (INIS)

    Kupenova, T.N.

    2011-01-01

    An inductive algorithm is presented for smooth approximation of functions, based on the Tikhonov regularization method and applied to a specific kind of the Tikhonov parametric functional. The discrepancy principle is used for estimation of the regularization parameter. The principle of heuristic self-organization is applied for assessment of some parameters of the approximating function

  4. Comparison of four support-vector based function approximators

    NARCIS (Netherlands)

    de Kruif, B.J.; de Vries, Theodorus J.A.

    2004-01-01

    One of the uses of the support vector machine (SVM), as introduced in V.N. Vapnik (2000), is as a function approximator. The SVM and approximators based on it, approximate a relation in data by applying interpolation between so-called support vectors, being a limited number of samples that have been

  5. Quasi-fractional approximation to the Bessel functions

    International Nuclear Information System (INIS)

    Guerrero, P.M.L.

    1989-01-01

    In this paper the authors presents a simple Quasi-Fractional Approximation for Bessel Functions J ν (x), (- 1 ≤ ν < 0.5). This has been obtained by extending a method published which uses simultaneously power series and asymptotic expansions. Both functions, exact and approximated, coincide in at least two digits for positive x, and ν between - 1 and 0,4

  6. Approximating Exponential and Logarithmic Functions Using Polynomial Interpolation

    Science.gov (United States)

    Gordon, Sheldon P.; Yang, Yajun

    2017-01-01

    This article takes a closer look at the problem of approximating the exponential and logarithmic functions using polynomials. Either as an alternative to or a precursor to Taylor polynomial approximations at the precalculus level, interpolating polynomials are considered. A measure of error is given and the behaviour of the error function is…

  7. On root mean square approximation by exponential functions

    OpenAIRE

    Sharipov, Ruslan

    2014-01-01

    The problem of root mean square approximation of a square integrable function by finite linear combinations of exponential functions is considered. It is subdivided into linear and nonlinear parts. The linear approximation problem is solved. Then the nonlinear problem is studied in some particular example.

  8. PWL approximation of nonlinear dynamical systems, part II: identification issues

    International Nuclear Information System (INIS)

    De Feo, O; Storace, M

    2005-01-01

    This paper and its companion address the problem of the approximation/identification of nonlinear dynamical systems depending on parameters, with a view to their circuit implementation. The proposed method is based on a piecewise-linear approximation technique. In particular, this paper describes a black-box identification method based on state space reconstruction and PWL approximation, and applies it to some particularly significant dynamical systems (two topological normal forms and the Colpitts oscillator)

  9. Function approximation using combined unsupervised and supervised learning.

    Science.gov (United States)

    Andras, Peter

    2014-03-01

    Function approximation is one of the core tasks that are solved using neural networks in the context of many engineering problems. However, good approximation results need good sampling of the data space, which usually requires exponentially increasing volume of data as the dimensionality of the data increases. At the same time, often the high-dimensional data is arranged around a much lower dimensional manifold. Here we propose the breaking of the function approximation task for high-dimensional data into two steps: (1) the mapping of the high-dimensional data onto a lower dimensional space corresponding to the manifold on which the data resides and (2) the approximation of the function using the mapped lower dimensional data. We use over-complete self-organizing maps (SOMs) for the mapping through unsupervised learning, and single hidden layer neural networks for the function approximation through supervised learning. We also extend the two-step procedure by considering support vector machines and Bayesian SOMs for the determination of the best parameters for the nonlinear neurons in the hidden layer of the neural networks used for the function approximation. We compare the approximation performance of the proposed neural networks using a set of functions and show that indeed the neural networks using combined unsupervised and supervised learning outperform in most cases the neural networks that learn the function approximation using the original high-dimensional data.

  10. Legendre-tau approximations for functional differential equations

    Science.gov (United States)

    Ito, K.; Teglas, R.

    1986-01-01

    The numerical approximation of solutions to linear retarded functional differential equations are considered using the so-called Legendre-tau method. The functional differential equation is first reformulated as a partial differential equation with a nonlocal boundary condition involving time-differentiation. The approximate solution is then represented as a truncated Legendre series with time-varying coefficients which satisfy a certain system of ordinary differential equations. The method is very easy to code and yields very accurate approximations. Convergence is established, various numerical examples are presented, and comparison between the latter and cubic spline approximation is made.

  11. Precise analytic approximations for the Bessel function J1 (x)

    Science.gov (United States)

    Maass, Fernando; Martin, Pablo

    2018-03-01

    Precise and straightforward analytic approximations for the Bessel function J1 (x) have been found. Power series and asymptotic expansions have been used to determine the parameters of the approximation, which is as a bridge between both expansions, and it is a combination of rational and trigonometric functions multiplied with fractional powers of x. Here, several improvements with respect to the so called Multipoint Quasirational Approximation technique have been performed. Two procedures have been used to determine the parameters of the approximations. The maximum absolute errors are in both cases smaller than 0.01. The zeros of the approximation are also very precise with less than 0.04 per cent for the first one. A second approximation has been also determined using two more parameters, and in this way the accuracy has been increased to less than 0.001.

  12. Efficient approximation of black-box functions and Pareto sets

    NARCIS (Netherlands)

    Rennen, G.

    2009-01-01

    In the case of time-consuming simulation models or other so-called black-box functions, we determine a metamodel which approximates the relation between the input- and output-variables of the simulation model. To solve multi-objective optimization problems, we approximate the Pareto set, i.e. the

  13. Reducing Approximation Error in the Fourier Flexible Functional Form

    Directory of Open Access Journals (Sweden)

    Tristan D. Skolrud

    2017-12-01

    Full Text Available The Fourier Flexible form provides a global approximation to an unknown data generating process. In terms of limiting function specification error, this form is preferable to functional forms based on second-order Taylor series expansions. The Fourier Flexible form is a truncated Fourier series expansion appended to a second-order expansion in logarithms. By replacing the logarithmic expansion with a Box-Cox transformation, we show that the Fourier Flexible form can reduce approximation error by 25% on average in the tails of the data distribution. The new functional form allows for nested testing of a larger set of commonly implemented functional forms.

  14. On approximation and energy estimates for delta 6-convex functions.

    Science.gov (United States)

    Saleem, Muhammad Shoaib; Pečarić, Josip; Rehman, Nasir; Khan, Muhammad Wahab; Zahoor, Muhammad Sajid

    2018-01-01

    The smooth approximation and weighted energy estimates for delta 6-convex functions are derived in this research. Moreover, we conclude that if 6-convex functions are closed in uniform norm, then their third derivatives are closed in weighted [Formula: see text]-norm.

  15. On approximation and energy estimates for delta 6-convex functions

    Directory of Open Access Journals (Sweden)

    Muhammad Shoaib Saleem

    2018-02-01

    Full Text Available Abstract The smooth approximation and weighted energy estimates for delta 6-convex functions are derived in this research. Moreover, we conclude that if 6-convex functions are closed in uniform norm, then their third derivatives are closed in weighted L2 $L^{2}$-norm.

  16. Cheap contouring of costly functions: the Pilot Approximation Trajectory algorithm

    International Nuclear Information System (INIS)

    Huttunen, Janne M J; Stark, Philip B

    2012-01-01

    The Pilot Approximation Trajectory (PAT) contour algorithm can find the contour of a function accurately when it is not practical to evaluate the function on a grid dense enough to use a standard contour algorithm, for instance, when evaluating the function involves conducting a physical experiment or a computationally intensive simulation. PAT relies on an inexpensive pilot approximation to the function, such as interpolating from a sparse grid of inexact values, or solving a partial differential equation (PDE) numerically using a coarse discretization. For each level of interest, the location and ‘trajectory’ of an approximate contour of this pilot function are used to decide where to evaluate the original function to find points on its contour. Those points are joined by line segments to form the PAT approximation of the contour of the original function. Approximating a contour numerically amounts to estimating a lower level set of the function, the set of points on which the function does not exceed the contour level. The area of the symmetric difference between the true lower level set and the estimated lower level set measures the accuracy of the contour. PAT measures its own accuracy by finding an upper confidence bound for this area. In examples, PAT can estimate a contour more accurately than standard algorithms, using far fewer function evaluations than standard algorithms require. We illustrate PAT by constructing a confidence set for viscosity and thermal conductivity of a flowing gas from simulated noisy temperature measurements, a problem in which each evaluation of the function to be contoured requires solving a different set of coupled nonlinear PDEs. (paper)

  17. Complexity of Gaussian-Radial-Basis Networks Approximating Smooth Functions

    Czech Academy of Sciences Publication Activity Database

    Kainen, P.C.; Kůrková, Věra; Sanguineti, M.

    2009-01-01

    Roč. 25, č. 1 (2009), s. 63-74 ISSN 0885-064X R&D Projects: GA ČR GA201/08/1744 Institutional research plan: CEZ:AV0Z10300504 Keywords : Gaussian-radial-basis-function networks * rates of approximation * model complexity * variation norms * Bessel and Sobolev norms * tractability of approximation Subject RIV: IN - Informatics, Computer Science Impact factor: 1.227, year: 2009

  18. Mathieu functions and its useful approximation for elliptical waveguides

    Science.gov (United States)

    Pillay, Shamini; Kumar, Deepak

    2017-11-01

    The standard form of the Mathieu differential equation is where a and q are real parameters and q > 0. In this paper we obtain closed formula for the generic term of expansions of modified Mathieu functions in terms of Bessel and modified Bessel functions in the following cases: Let ξ0 = ξ0, where i can take the values 1 and 2 corresponding to the first and the second boundary. These approximations also provide alternative methods for numerical evaluation of Mathieu functions.

  19. Using function approximation to determine neural network accuracy

    International Nuclear Information System (INIS)

    Wichman, R.F.; Alexander, J.

    2013-01-01

    Many, if not most, control processes demonstrate nonlinear behavior in some portion of their operating range and the ability of neural networks to model non-linear dynamics makes them very appealing for control. Control of high reliability safety systems, and autonomous control in process or robotic applications, however, require accurate and consistent control and neural networks are only approximators of various functions so their degree of approximation becomes important. In this paper, the factors affecting the ability of a feed-forward back-propagation neural network to accurately approximate a non-linear function are explored. Compared to pattern recognition using a neural network for function approximation provides an easy and accurate method for determining the network's accuracy. In contrast to other techniques, we show that errors arising in function approximation or curve fitting are caused by the neural network itself rather than scatter in the data. A method is proposed that provides improvements in the accuracy achieved during training and resulting ability of the network to generalize after training. Binary input vectors provided a more accurate model than with scalar inputs and retraining using a small number of the outlier x,y pairs improved generalization. (author)

  20. Analytical approximations to seawater optical phase functions of scattering

    Science.gov (United States)

    Haltrin, Vladimir I.

    2004-11-01

    This paper proposes a number of analytical approximations to the classic and recently measured seawater light scattering phase functions. The three types of analytical phase functions are derived: individual representations for 15 Petzold, 41 Mankovsky, and 91 Gulf of Mexico phase functions; collective fits to Petzold phase functions; and analytical representations that take into account dependencies between inherent optical properties of seawater. The proposed phase functions may be used for problems of radiative transfer, remote sensing, visibility and image propagation in natural waters of various turbidity.

  1. On Approximate Solutions of Functional Equations in Vector Lattices

    Directory of Open Access Journals (Sweden)

    Bogdan Batko

    2014-01-01

    Full Text Available We provide a method of approximation of approximate solutions of functional equations in the class of functions acting into a Riesz space (algebra. The main aim of the paper is to provide a general theorem that can act as a tool applicable to a possibly wide class of functional equations. The idea is based on the use of the Spectral Representation Theory for Riesz spaces. The main result will be applied to prove the stability of an alternative Cauchy functional equation F(x+y+F(x+F(y≠0⇒F(x+y=F(x+F(y in Riesz spaces, the Cauchy equation with squares F(x+y2=(F(x+F(y2 in f-algebras, and the quadratic functional equation F(x+y+F(x-y=2F(x+2F(y in Riesz spaces.

  2. Approximation of the Doppler broadening function by Frobenius method

    International Nuclear Information System (INIS)

    Palma, Daniel A.P.; Martinez, Aquilino S.; Silva, Fernando C.

    2005-01-01

    An analytical approximation of the Doppler broadening function ψ(x,ξ) is proposed. This approximation is based on the solution of the differential equation for ψ(x,ξ) using the methods of Frobenius and the parameters variation. The analytical form derived for ψ(x,ξ) in terms of elementary functions is very simple and precise. It can be useful for applications related to the treatment of nuclear resonances mainly for the calculations of multigroup parameters and self-protection factors of the resonances, being the last used to correct microscopic cross-sections measurements by the activation technique. (author)

  3. Approximate convex hull of affine iterated function system attractors

    International Nuclear Information System (INIS)

    Mishkinis, Anton; Gentil, Christian; Lanquetin, Sandrine; Sokolov, Dmitry

    2012-01-01

    Highlights: ► We present an iterative algorithm to approximate affine IFS attractor convex hull. ► Elimination of the interior points significantly reduces the complexity. ► To optimize calculations, we merge the convex hull images at each iteration. ► Approximation by ellipses increases speed of convergence to the exact convex hull. ► We present a method of the output convex hull simplification. - Abstract: In this paper, we present an algorithm to construct an approximate convex hull of the attractors of an affine iterated function system (IFS). We construct a sequence of convex hull approximations for any required precision using the self-similarity property of the attractor in order to optimize calculations. Due to the affine properties of IFS transformations, the number of points considered in the construction is reduced. The time complexity of our algorithm is a linear function of the number of iterations and the number of points in the output approximate convex hull. The number of iterations and the execution time increases logarithmically with increasing accuracy. In addition, we introduce a method to simplify the approximate convex hull without loss of accuracy.

  4. Integral approximants for functions of higher monodromic dimension

    Energy Technology Data Exchange (ETDEWEB)

    Baker, G.A. Jr.

    1987-01-01

    In addition to the description of multiform, locally analytic functions as covering a many sheeted version of the complex plane, Riemann also introduced the notion of considering them as describing a space whose ''monodromic'' dimension is the number of linearly independent coverings by the monogenic analytic function at each point of the complex plane. I suggest that this latter concept is natural for integral approximants (sub-class of Hermite-Pade approximants) and discuss results for both ''horizontal'' and ''diagonal'' sequences of approximants. Some theorems are now available in both cases and make clear the natural domain of convergence of the horizontal sequences is a disk centered on the origin and that of the diagonal sequences is a suitably cut complex-plane together with its identically cut pendant Riemann sheets. Some numerical examples have also been computed.

  5. Sequential function approximation on arbitrarily distributed point sets

    Science.gov (United States)

    Wu, Kailiang; Xiu, Dongbin

    2018-02-01

    We present a randomized iterative method for approximating unknown function sequentially on arbitrary point set. The method is based on a recently developed sequential approximation (SA) method, which approximates a target function using one data point at each step and avoids matrix operations. The focus of this paper is on data sets with highly irregular distribution of the points. We present a nearest neighbor replacement (NNR) algorithm, which allows one to sample the irregular data sets in a near optimal manner. We provide mathematical justification and error estimates for the NNR algorithm. Extensive numerical examples are also presented to demonstrate that the NNR algorithm can deliver satisfactory convergence for the SA method on data sets with high irregularity in their point distributions.

  6. Pade approximants for entire functions with regularly decreasing Taylor coefficients

    International Nuclear Information System (INIS)

    Rusak, V N; Starovoitov, A P

    2002-01-01

    For a class of entire functions the asymptotic behaviour of the Hadamard determinants D n,m as 0≤m≤m(n)→∞ and n→∞ is described. This enables one to study the behaviour of parabolic sequences from Pade and Chebyshev tables for many individual entire functions. The central result of the paper is as follows: for some sequences {(n,m(n))} in certain classes of entire functions (with regular Taylor coefficients) the Pade approximants {π n,m(n) }, which provide the locally best possible rational approximations, converge to the given function uniformly on the compact set D={z:|z|≤1} with asymptotically best rate

  7. Approximation solutions for indifference pricing under general utility functions

    NARCIS (Netherlands)

    Chen, An; Pelsser, Antoon; Vellekoop, M.H.

    2008-01-01

    With the aid of Taylor-based approximations, this paper presents results for pricing insurance contracts by using indifference pricing under general utility functions. We discuss the connection between the resulting "theoretical" indifference prices and the pricing rule-of-thumb that practitioners

  8. Animating Nested Taylor Polynomials to Approximate a Function

    Science.gov (United States)

    Mazzone, Eric F.; Piper, Bruce R.

    2010-01-01

    The way that Taylor polynomials approximate functions can be demonstrated by moving the center point while keeping the degree fixed. These animations are particularly nice when the Taylor polynomials do not intersect and form a nested family. We prove a result that shows when this nesting occurs. The animations can be shown in class or…

  9. Approximate Solutions for Indifference Pricing under General Utility Functions

    NARCIS (Netherlands)

    Chen, A.; Pelsser, A.; Vellekoop, M.

    2007-01-01

    With the aid of Taylor-based approximations, this paper presents results for pricing insurance contracts by using indifference pricing under general utility functions. We discuss the connection between the resulting "theoretical" indifference prices and the pricing rule-of-thumb that practitioners

  10. Applications exponential approximation by integer shifts of Gaussian functions

    Directory of Open Access Journals (Sweden)

    S. M. Sitnik

    2013-01-01

    Full Text Available In this paper we consider approximations of functions using integer shifts of Gaussians – quadratic exponentials. A method is proposed to find coefficients of node functions by solving linear systems of equations. The explicit formula for the determinant of the system is found, based on it solvability of linear system under consideration is proved and uniqueness of its solution. We compare results with known ones and briefly indicate applications to signal theory.

  11. Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin.

    Science.gov (United States)

    Berryman, Victoria E J; Boyd, Russell J; Johnson, Erin R

    2015-07-14

    Predicting the correct ground-state multiplicity for iron(II) porphyrin, a high-spin quintet, remains a significant challenge for electronic-structure methods, including commonly employed density functionals. An even greater challenge for these methods is correctly predicting favorable binding of O2 to iron(II) porphyrin, due to the open-shell singlet character of the adduct. In this work, the performance of a modest set of contemporary density-functional approximations is assessed and the results interpreted using Bader delocalization indices. It is found that inclusion of greater proportions of Hartree-Fock exchange, in hybrid or range-separated hybrid functionals, has opposing effects; it improves the ability of the functional to identify the ground state but is detrimental to predicting favorable dioxygen binding. Because of the uncomplementary nature of these properties, accurate prediction of both the relative spin-state energies and the O2 binding enthalpy eludes conventional density-functional approximations.

  12. Are there approximate relations among transverse momentum dependent distribution functions?

    Energy Technology Data Exchange (ETDEWEB)

    Harutyun AVAKIAN; Anatoli Efremov; Klaus Goeke; Andreas Metz; Peter Schweitzer; Tobias Teckentrup

    2007-10-11

    Certain {\\sl exact} relations among transverse momentum dependent parton distribution functions due to QCD equations of motion turn into {\\sl approximate} ones upon the neglect of pure twist-3 terms. On the basis of available data from HERMES we test the practical usefulness of one such ``Wandzura-Wilczek-type approximation'', namely of that connecting $h_{1L}^{\\perp(1)a}(x)$ to $h_L^a(x)$, and discuss how it can be further tested by future CLAS and COMPASS data.

  13. Strong semiclassical approximation of Wigner functions for the Hartree dynamics

    KAUST Repository

    Athanassoulis, Agissilaos; Paul, Thierry; Pezzotti, Federica; Pulvirenti, Mario

    2011-01-01

    We consider the Wigner equation corresponding to a nonlinear Schrödinger evolution of the Hartree type in the semiclassical limit h → 0. Under appropriate assumptions on the initial data and the interaction potential, we show that the Wigner function is close in L 2 to its weak limit, the solution of the corresponding Vlasov equation. The strong approximation allows the construction of semiclassical operator-valued observables, approximating their quantum counterparts in Hilbert-Schmidt topology. The proof makes use of a pointwise-positivity manipulation, which seems necessary in working with the L 2 norm and the precise form of the nonlinearity. We employ the Husimi function as a pivot between the classical probability density and the Wigner function, which - as it is well known - is not pointwise positive in general.

  14. Approximation methods for the partition functions of anharmonic systems

    International Nuclear Information System (INIS)

    Lew, P.; Ishida, T.

    1979-07-01

    The analytical approximations for the classical, quantum mechanical and reduced partition functions of the diatomic molecule oscillating internally under the influence of the Morse potential have been derived and their convergences have been tested numerically. This successful analytical method is used in the treatment of anharmonic systems. Using Schwinger perturbation method in the framework of second quantization formulism, the reduced partition function of polyatomic systems can be put into an expression which consists separately of contributions from the harmonic terms, Morse potential correction terms and interaction terms due to the off-diagonal potential coefficients. The calculated results of the reduced partition function from the approximation method on the 2-D and 3-D model systems agree well with the numerical exact calculations

  15. On the approximation of the limit cycles function

    Directory of Open Access Journals (Sweden)

    L. Cherkas

    2007-11-01

    Full Text Available We consider planar vector fields depending on a real parameter. It is assumed that this vector field has a family of limit cycles which can be described by means of the limit cycles function $l$. We prove a relationship between the multiplicity of a limit cycle of this family and the order of a zero of the limit cycles function. Moreover, we present a procedure to approximate $l(x$, which is based on the Newton scheme applied to the Poincaré function and represents a continuation method. Finally, we demonstrate the effectiveness of the proposed procedure by means of a Liénard system.

  16. Numerical approximations of difference functional equations and applications

    Directory of Open Access Journals (Sweden)

    Zdzisław Kamont

    2005-01-01

    Full Text Available We give a theorem on the error estimate of approximate solutions for difference functional equations of the Volterra type. We apply this general result in the investigation of the stability of difference schemes generated by nonlinear first order partial differential functional equations and by parabolic problems. We show that all known results on difference methods for initial or initial boundary value problems can be obtained as particular cases of this general and simple result. We assume that the right hand sides of equations satisfy nonlinear estimates of the Perron type with respect to functional variables.

  17. Approximate models for the analysis of laser velocimetry correlation functions

    International Nuclear Information System (INIS)

    Robinson, D.P.

    1981-01-01

    Velocity distributions in the subchannels of an eleven pin test section representing a slice through a Fast Reactor sub-assembly were measured with a dual beam laser velocimeter system using a Malvern K 7023 digital photon correlator for signal processing. Two techniques were used for data reduction of the correlation function to obtain velocity and turbulence values. Whilst both techniques were in excellent agreement on the velocity, marked discrepancies were apparent in the turbulence levels. As a consequence of this the turbulence data were not reported. Subsequent investigation has shown that the approximate technique used as the basis of Malvern's Data Processor 7023V is restricted in its range of application. In this note alternative approximate models are described and evaluated. The objective of this investigation was to develop an approximate model which could be used for on-line determination of the turbulence level. (author)

  18. Approximation of the exponential integral (well function) using sampling methods

    Science.gov (United States)

    Baalousha, Husam Musa

    2015-04-01

    Exponential integral (also known as well function) is often used in hydrogeology to solve Theis and Hantush equations. Many methods have been developed to approximate the exponential integral. Most of these methods are based on numerical approximations and are valid for a certain range of the argument value. This paper presents a new approach to approximate the exponential integral. The new approach is based on sampling methods. Three different sampling methods; Latin Hypercube Sampling (LHS), Orthogonal Array (OA), and Orthogonal Array-based Latin Hypercube (OA-LH) have been used to approximate the function. Different argument values, covering a wide range, have been used. The results of sampling methods were compared with results obtained by Mathematica software, which was used as a benchmark. All three sampling methods converge to the result obtained by Mathematica, at different rates. It was found that the orthogonal array (OA) method has the fastest convergence rate compared with LHS and OA-LH. The root mean square error RMSE of OA was in the order of 1E-08. This method can be used with any argument value, and can be used to solve other integrals in hydrogeology such as the leaky aquifer integral.

  19. Corrected Fourier series and its application to function approximation

    Directory of Open Access Journals (Sweden)

    Qing-Hua Zhang

    2005-01-01

    Full Text Available Any quasismooth function f(x in a finite interval [0,x0], which has only a finite number of finite discontinuities and has only a finite number of extremes, can be approximated by a uniformly convergent Fourier series and a correction function. The correction function consists of algebraic polynomials and Heaviside step functions and is required by the aperiodicity at the endpoints (i.e., f(0≠f(x0 and the finite discontinuities in between. The uniformly convergent Fourier series and the correction function are collectively referred to as the corrected Fourier series. We prove that in order for the mth derivative of the Fourier series to be uniformly convergent, the order of the polynomial need not exceed (m+1. In other words, including the no-more-than-(m+1 polynomial has eliminated the Gibbs phenomenon of the Fourier series until its mth derivative. The corrected Fourier series is then applied to function approximation; the procedures to determine the coefficients of the corrected Fourier series are illustrated in detail using examples.

  20. Critical region of a type II superconducting film near Hsub(c2): rational approximants

    International Nuclear Information System (INIS)

    Ruggeri, G.J.

    1979-01-01

    The high-temperature perturbative expansions for the thermal quantities of a type II superconducting film are extrapolated to the critical region near Hsub(c2) by means of new rational approximants of the Pade type. The new approximants are forced to reproduce the leading correction to the flux lattice contribution on the low-temperature side of the transition. Compared to those previously considered in the literature: (i) the mutual consistency of the approximants is improved; and (ii) they are nearer to the exact solution of the zero-dimensional Landau-Ginsburg model. (author)

  1. Approximated Function Based Spectral Gradient Algorithm for Sparse Signal Recovery

    Directory of Open Access Journals (Sweden)

    Weifeng Wang

    2014-02-01

    Full Text Available Numerical algorithms for the l0-norm regularized non-smooth non-convex minimization problems have recently became a topic of great interest within signal processing, compressive sensing, statistics, and machine learning. Nevertheless, the l0-norm makes the problem combinatorial and generally computationally intractable. In this paper, we construct a new surrogate function to approximate l0-norm regularization, and subsequently make the discrete optimization problem continuous and smooth. Then we use the well-known spectral gradient algorithm to solve the resulting smooth optimization problem. Experiments are provided which illustrate this method is very promising.

  2. Approximate Treatment of the Dirac Equation with Hyperbolic Potential Function

    Science.gov (United States)

    Durmus, Aysen

    2018-03-01

    The time independent Dirac equation is solved analytically for equal scalar and vector hyperbolic potential function in the presence of Greene and Aldrich approximation scheme. The bound state energy equation and spinor wave functions expressed by the hypergeometric function have been obtained in detail with asymptotic iteration approach. In order to indicate the accuracy of this different approach proposed to solve second order linear differential equations, we present that in the non-relativistic limit, analytical solutions of the Dirac equation converge to those of the Schrödinger one. We introduce numerical results of the theoretical analysis for hyperbolic potential function. Bound states corresponding to arbitrary values of n and l are reported for potential parameters covering a wide range of interaction. Also, we investigate relativistic vibrational energy spectra of alkali metal diatomic molecules in the different electronic states. It is observed that theoretical vibrational energy values are consistent with experimental Rydberg-Klein-Rees (RKR) results and vibrational energies of NaK, K_2 and KRb diatomic molecules interacting with hyperbolic potential smoothly converge to the experimental dissociation limit D_e=2508cm^{-1}, 254cm^{-1} and 4221cm^{-1}, respectively.

  3. Longitudinal functional principal component modelling via Stochastic Approximation Monte Carlo

    KAUST Repository

    Martinez, Josue G.

    2010-06-01

    The authors consider the analysis of hierarchical longitudinal functional data based upon a functional principal components approach. In contrast to standard frequentist approaches to selecting the number of principal components, the authors do model averaging using a Bayesian formulation. A relatively straightforward reversible jump Markov Chain Monte Carlo formulation has poor mixing properties and in simulated data often becomes trapped at the wrong number of principal components. In order to overcome this, the authors show how to apply Stochastic Approximation Monte Carlo (SAMC) to this problem, a method that has the potential to explore the entire space and does not become trapped in local extrema. The combination of reversible jump methods and SAMC in hierarchical longitudinal functional data is simplified by a polar coordinate representation of the principal components. The approach is easy to implement and does well in simulated data in determining the distribution of the number of principal components, and in terms of its frequentist estimation properties. Empirical applications are also presented.

  4. Singlet structure function F_1 in double-logarithmic approximation

    Science.gov (United States)

    Ermolaev, B. I.; Troyan, S. I.

    2018-03-01

    The conventional ways to calculate the perturbative component of the DIS singlet structure function F_1 involve approaches based on BFKL which account for the single-logarithmic contributions accompanying the Born factor 1 / x. In contrast, we account for the double-logarithmic (DL) contributions unrelated to 1 / x and because of that they were disregarded as negligibly small. We calculate the singlet F_1 in the double-logarithmic approximation (DLA) and account at the same time for the running α _s effects. We start with a total resummation of both quark and gluon DL contributions and obtain the explicit expression for F_1 in DLA. Then, applying the saddle-point method, we calculate the small- x asymptotics of F_1, which proves to be of the Regge form with the leading singularity ω _0 = 1.066. Its large value compensates for the lack of the factor 1 / x in the DLA contributions. Therefore, this Reggeon can be identified as a new Pomeron, which can be quite important for the description of all QCD processes involving the vacuum (Pomeron) exchanges at very high energies. We prove that the expression for the small- x asymptotics of F_1 scales: it depends on a single variable Q^2/x^2 only instead of x and Q^2 separately. Finally, we show that the small- x asymptotics reliably represent F_1 at x ≤ 10^{-6}.

  5. Padé approximations for Painlevé I and II transcendents

    Science.gov (United States)

    Novokshenov, V. Yu.

    2009-06-01

    We use a version of the Fair-Luke algorithm to find the Padé approximate solutions of the Painlevé I and II equations. We find the distributions of poles for the well-known Ablowitz-Segur and Hastings-McLeod solutions of the Painlevé II equation. We show that the Boutroux tritronquée solution of the Painleé I equation has poles only in the critical sector of the complex plane. The algorithm allows checking other analytic properties of the Painlevé transcendents, such as the asymptotic behavior at infinity in the complex plane.

  6. Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals.

    Science.gov (United States)

    Śmiga, Szymon; Fabiano, Eduardo; Laricchia, Savio; Constantin, Lucian A; Della Sala, Fabio

    2015-04-21

    We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded molecular systems. Meta-GGA functionals depend on the Kohn-Sham kinetic energy density (KED), which is not known as an explicit functional of the density. Therefore, they cannot be directly applied in subsystem DFT calculations. We propose a Laplacian-level approximation to the KED which overcomes this limitation and provides a simple and accurate way to apply meta-GGA exchange-correlation functionals in subsystem DFT calculations. The so obtained density and energy errors, with respect to the corresponding supermolecular calculations, are comparable with conventional approaches, depending almost exclusively on the approximations in the non-additive kinetic embedding term. An embedding energy error decomposition explains the accuracy of our method.

  7. Modified method of perturbed stationary states. II. Semiclassical and low-velocity quantal approximations

    International Nuclear Information System (INIS)

    Green, T.A.

    1978-10-01

    For one-electron heteropolar systems, the wave-theoretic Lagrangian of Paper I 2 is simplified in two distinct approximations. The first is semiclassical; the second is quantal, for velocities below those for which the semiclassical treatment is reliable. For each approximation, unitarity and detailed balancing are discussed. Then, the variational method as described by Demkov is used to determine the coupled equations for the radial functions and the Euler-Lagrange equations for the translational factors which are part of the theory. Specific semiclassical formulae for the translational factors are given in a many-state approximation. Low-velocity quantal formulae are obtained in a one-state approximation. The one-state results of both approximations agree with an earlier determination by Riley. 14 references

  8. Wavelet series approximation using wavelet function with compactly ...

    African Journals Online (AJOL)

    The Wavelets generated by Scaling Function with Compactly Support are useful in various applications especially for reconstruction of functions. Generally, the computational process will be faster if Scaling Function support descends, so computational errors are summarized from one level to another level. In this article, the ...

  9. Adaptive Linear and Normalized Combination of Radial Basis Function Networks for Function Approximation and Regression

    Directory of Open Access Journals (Sweden)

    Yunfeng Wu

    2014-01-01

    Full Text Available This paper presents a novel adaptive linear and normalized combination (ALNC method that can be used to combine the component radial basis function networks (RBFNs to implement better function approximation and regression tasks. The optimization of the fusion weights is obtained by solving a constrained quadratic programming problem. According to the instantaneous errors generated by the component RBFNs, the ALNC is able to perform the selective ensemble of multiple leaners by adaptively adjusting the fusion weights from one instance to another. The results of the experiments on eight synthetic function approximation and six benchmark regression data sets show that the ALNC method can effectively help the ensemble system achieve a higher accuracy (measured in terms of mean-squared error and the better fidelity (characterized by normalized correlation coefficient of approximation, in relation to the popular simple average, weighted average, and the Bagging methods.

  10. Multi-level methods and approximating distribution functions

    International Nuclear Information System (INIS)

    Wilson, D.; Baker, R. E.

    2016-01-01

    Biochemical reaction networks are often modelled using discrete-state, continuous-time Markov chains. System statistics of these Markov chains usually cannot be calculated analytically and therefore estimates must be generated via simulation techniques. There is a well documented class of simulation techniques known as exact stochastic simulation algorithms, an example of which is Gillespie’s direct method. These algorithms often come with high computational costs, therefore approximate stochastic simulation algorithms such as the tau-leap method are used. However, in order to minimise the bias in the estimates generated using them, a relatively small value of tau is needed, rendering the computational costs comparable to Gillespie’s direct method. The multi-level Monte Carlo method (Anderson and Higham, Multiscale Model. Simul. 10:146–179, 2012) provides a reduction in computational costs whilst minimising or even eliminating the bias in the estimates of system statistics. This is achieved by first crudely approximating required statistics with many sample paths of low accuracy. Then correction terms are added until a required level of accuracy is reached. Recent literature has primarily focussed on implementing the multi-level method efficiently to estimate a single system statistic. However, it is clearly also of interest to be able to approximate entire probability distributions of species counts. We present two novel methods that combine known techniques for distribution reconstruction with the multi-level method. We demonstrate the potential of our methods using a number of examples.

  11. Multi-level methods and approximating distribution functions

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, D., E-mail: daniel.wilson@dtc.ox.ac.uk; Baker, R. E. [Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG (United Kingdom)

    2016-07-15

    Biochemical reaction networks are often modelled using discrete-state, continuous-time Markov chains. System statistics of these Markov chains usually cannot be calculated analytically and therefore estimates must be generated via simulation techniques. There is a well documented class of simulation techniques known as exact stochastic simulation algorithms, an example of which is Gillespie’s direct method. These algorithms often come with high computational costs, therefore approximate stochastic simulation algorithms such as the tau-leap method are used. However, in order to minimise the bias in the estimates generated using them, a relatively small value of tau is needed, rendering the computational costs comparable to Gillespie’s direct method. The multi-level Monte Carlo method (Anderson and Higham, Multiscale Model. Simul. 10:146–179, 2012) provides a reduction in computational costs whilst minimising or even eliminating the bias in the estimates of system statistics. This is achieved by first crudely approximating required statistics with many sample paths of low accuracy. Then correction terms are added until a required level of accuracy is reached. Recent literature has primarily focussed on implementing the multi-level method efficiently to estimate a single system statistic. However, it is clearly also of interest to be able to approximate entire probability distributions of species counts. We present two novel methods that combine known techniques for distribution reconstruction with the multi-level method. We demonstrate the potential of our methods using a number of examples.

  12. Approximate inference for spatial functional data on massively parallel processors

    DEFF Research Database (Denmark)

    Raket, Lars Lau; Markussen, Bo

    2014-01-01

    With continually increasing data sizes, the relevance of the big n problem of classical likelihood approaches is greater than ever. The functional mixed-effects model is a well established class of models for analyzing functional data. Spatial functional data in a mixed-effects setting...... in linear time. An extremely efficient GPU implementation is presented, and the proposed methods are illustrated by conducting a classical statistical analysis of 2D chromatography data consisting of more than 140 million spatially correlated observation points....

  13. An Approximate Redistributed Proximal Bundle Method with Inexact Data for Minimizing Nonsmooth Nonconvex Functions

    Directory of Open Access Journals (Sweden)

    Jie Shen

    2015-01-01

    Full Text Available We describe an extension of the redistributed technique form classical proximal bundle method to the inexact situation for minimizing nonsmooth nonconvex functions. The cutting-planes model we construct is not the approximation to the whole nonconvex function, but to the local convexification of the approximate objective function, and this kind of local convexification is modified dynamically in order to always yield nonnegative linearization errors. Since we only employ the approximate function values and approximate subgradients, theoretical convergence analysis shows that an approximate stationary point or some double approximate stationary point can be obtained under some mild conditions.

  14. Approximate scattering wave functions for few-particle continua

    International Nuclear Information System (INIS)

    Briggs, J.S.

    1990-01-01

    An operator identity which allows the wave operator for N particles interacting pairwise to be expanded as products of operators in which fewer than N particles interact is given. This identity is used to derive appproximate scattering wave functions for N-particle continua that avoid certain difficulties associated with Faddeev-type expansions. For example, a derivation is given of a scattering wave function used successfully recently to describe the three-particle continuum occurring in the electron impact ionization of the hydrogen atom

  15. Approximate formulas for elasticity of the Tornquist functions and some their advantages

    Science.gov (United States)

    Issin, Meyram

    2017-09-01

    In this article functions of demand for prime necessity, second necessity and luxury goods depending on the income are considered. These functions are called Tornquist functions. By means of the return model the demand for prime necessity goods and second necessity goods are approximately described. Then on the basis of a method of the smallest squares approximate formulas for elasticity of these Tornquist functions are received. To receive an approximate formula for elasticity of function of demand for luxury goods, the linear asymptotic formula is constructed for this function. Some benefits of approximate formulas for elasticity of Tornquist functions are specified.

  16. Controlled Nonlinear Stochastic Delay Equations: Part II: Approximations and Pipe-Flow Representations

    International Nuclear Information System (INIS)

    Kushner, Harold J.

    2012-01-01

    This is the second part of a work dealing with key issues that have not been addressed in the modeling and numerical optimization of nonlinear stochastic delay systems. We consider new classes of models, such as those with nonlinear functions of several controls (such as products), each with is own delay, controlled random Poisson measure driving terms, admissions control with delayed retrials, and others. Part I was concerned with issues concerning the class of admissible controls and their approximations, since the classical definitions are inadequate for our models. This part is concerned with transportation equation representations and their approximations. Such representations of nonlinear stochastic delay models have been crucial in the development of numerical algorithms with much reduced memory and computational requirements. The representations for the new models are not obvious and are developed. They also provide a template for the adaptation of the Markov chain approximation numerical methods.

  17. Bayesian Parameter Estimation via Filtering and Functional Approximations

    KAUST Repository

    Matthies, Hermann G.

    2016-11-25

    The inverse problem of determining parameters in a model by comparing some output of the model with observations is addressed. This is a description for what hat to be done to use the Gauss-Markov-Kalman filter for the Bayesian estimation and updating of parameters in a computational model. This is a filter acting on random variables, and while its Monte Carlo variant --- the Ensemble Kalman Filter (EnKF) --- is fairly straightforward, we subsequently only sketch its implementation with the help of functional representations.

  18. Bayesian Parameter Estimation via Filtering and Functional Approximations

    KAUST Repository

    Matthies, Hermann G.; Litvinenko, Alexander; Rosic, Bojana V.; Zander, Elmar

    2016-01-01

    The inverse problem of determining parameters in a model by comparing some output of the model with observations is addressed. This is a description for what hat to be done to use the Gauss-Markov-Kalman filter for the Bayesian estimation and updating of parameters in a computational model. This is a filter acting on random variables, and while its Monte Carlo variant --- the Ensemble Kalman Filter (EnKF) --- is fairly straightforward, we subsequently only sketch its implementation with the help of functional representations.

  19. Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

    International Nuclear Information System (INIS)

    Cafiero, Mauricio; Gonzalez, Carlos

    2005-01-01

    We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

  20. H4: A challenging system for natural orbital functional approximations

    International Nuclear Information System (INIS)

    Ramos-Cordoba, Eloy; Lopez, Xabier; Piris, Mario; Matito, Eduard

    2015-01-01

    The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of D 2h to D 4h symmetry in H 4 molecule is among the most simple archetypal examples to illustrate the consequences of missing nondynamic correlation effects. The resurgence of interest in density matrix functional methods has brought several new methods including the family of Piris Natural Orbital Functionals (PNOF). In this work, we compare PNOF5 and PNOF6, which include nondynamic electron correlation effects to some extent, with other standard ab initio methods in the H 4 D 4h /D 2h potential energy surface (PES). Thus far, the wrongful behavior of single-reference methods at the D 2h –D 4h transition of H 4 has been attributed to wrong account of nondynamic correlation effects, whereas in geminal-based approaches, it has been assigned to a wrong coupling of spins and the localized nature of the orbitals. We will show that actually interpair nondynamic correlation is the key to a cusp-free qualitatively correct description of H 4 PES. By introducing interpair nondynamic correlation, PNOF6 is shown to avoid cusps and provide the correct smooth PES features at distances close to the equilibrium, total and local spin properties along with the correct electron delocalization, as reflected by natural orbitals and multicenter delocalization indices

  1. H4: A challenging system for natural orbital functional approximations

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Lopez, Xabier; Piris, Mario; Matito, Eduard

    2015-10-01

    The correct description of nondynamic correlation by electronic structure methods not belonging to the multireference family is a challenging issue. The transition of D2h to D4h symmetry in H4 molecule is among the most simple archetypal examples to illustrate the consequences of missing nondynamic correlation effects. The resurgence of interest in density matrix functional methods has brought several new methods including the family of Piris Natural Orbital Functionals (PNOF). In this work, we compare PNOF5 and PNOF6, which include nondynamic electron correlation effects to some extent, with other standard ab initio methods in the H4 D4h/D2h potential energy surface (PES). Thus far, the wrongful behavior of single-reference methods at the D2h-D4h transition of H4 has been attributed to wrong account of nondynamic correlation effects, whereas in geminal-based approaches, it has been assigned to a wrong coupling of spins and the localized nature of the orbitals. We will show that actually interpair nondynamic correlation is the key to a cusp-free qualitatively correct description of H4 PES. By introducing interpair nondynamic correlation, PNOF6 is shown to avoid cusps and provide the correct smooth PES features at distances close to the equilibrium, total and local spin properties along with the correct electron delocalization, as reflected by natural orbitals and multicenter delocalization indices.

  2. Approximate relativistic corrections to atomic radial wave functions

    International Nuclear Information System (INIS)

    Cowan, R.D.; Griffin, D.C.

    1976-01-01

    The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of r/sub m/ is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations

  3. Analytical mass formula and nuclear surface properties in the ETF approximation. Part II: asymmetric nuclei

    Science.gov (United States)

    Aymard, François; Gulminelli, Francesca; Margueron, Jérôme

    2016-08-01

    We have recently addressed the problem of the determination of the nuclear surface energy for symmetric nuclei in the framework of the extended Thomas-Fermi (ETF) approximation using Skyrme functionals. We presently extend this formalism to the case of asymmetric nuclei and the question of the surface symmetry energy. We propose an approximate expression for the diffuseness and the surface energy. These quantities are analytically related to the parameters of the energy functional. In particular, the influence of the different equation of state parameters can be explicitly quantified. Detailed analyses of the different energy components (local/non-local, isoscalar/isovector, surface/curvature and higher order) are also performed. Our analytical solution of the ETF integral improves previous models and leads to a precision of better than 200 keV per nucleon in the determination of the nuclear binding energy for dripline nuclei.

  4. Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations.

    Science.gov (United States)

    López-Tarifa, P; Liguori, Nicoletta; van den Heuvel, Naudin; Croce, Roberta; Visscher, Lucas

    2017-07-19

    The light harvesting complex II (LHCII), is a pigment-protein complex responsible for most of the light harvesting in plants. LHCII harvests sunlight and transfers excitation energy to the reaction centre of the photo-system, where the water oxidation process takes place. The energetics of LHCII can be modulated by means of conformational changes allowing a switch from a harvesting to a quenched state. In this state, the excitation energy is no longer transferred but converted into thermal energy to prevent photooxidation. Based on molecular dynamics simulations at the microsecond time scale, we have recently proposed that the switch between different fluorescent states can be probed by correlating shifts in the chromophore-chromophore Coulomb interactions to particular protein movements. However, these findings are based upon calculations in the ideal point dipole approximation (IDA) where the Coulomb couplings are simplified as first order dipole-dipole interactions, also assuming that the chromophore transition dipole moments lay in particular directions of space with constant moduli (FIX-IDA). In this work, we challenge this approximation using the time-dependent density functional theory (TDDFT) combined with the frozen density embedding (FDE) approach. Our aim is to establish up to which limit FIX-IDA can be applied and which chromophore types are better described under this approximation. For that purpose, we use the classical trajectories of solubilised light harvesting complex II (LHCII) we have recently reported [Liguori et al., Sci. Rep., 2015, 5, 15661] and selected three pairs of chromophores containing chlorophyll and carotenoids (Chl and Car): Chla611-Chla612, Chlb606-Chlb607 and Chla612-Lut620. Using the FDE in the Tamm-Dancoff approximation (FDEc-TDA), we show that IDA is accurate enough for predicting Chl-Chl Coulomb couplings. However, the FIX-IDA largely overestimates Chl-Car interactions mainly because the transition dipole for the Cars is not

  5. Analytic approximation for the modified Bessel function I -2/3(x)

    Science.gov (United States)

    Martin, Pablo; Olivares, Jorge; Maass, Fernando

    2017-12-01

    In the present work an analytic approximation to modified Bessel function of negative fractional order I -2/3(x) is presented. The validity of the approximation is for every positive value of the independent variable. The accuracy is high in spite of the small number (4) of parameters used. The approximation is a combination of elementary functions with rational ones. Power series and assymptotic expansions are simultaneously used to obtain the approximation.

  6. High-Dimensional Function Approximation With Neural Networks for Large Volumes of Data.

    Science.gov (United States)

    Andras, Peter

    2018-02-01

    Approximation of high-dimensional functions is a challenge for neural networks due to the curse of dimensionality. Often the data for which the approximated function is defined resides on a low-dimensional manifold and in principle the approximation of the function over this manifold should improve the approximation performance. It has been show that projecting the data manifold into a lower dimensional space, followed by the neural network approximation of the function over this space, provides a more precise approximation of the function than the approximation of the function with neural networks in the original data space. However, if the data volume is very large, the projection into the low-dimensional space has to be based on a limited sample of the data. Here, we investigate the nature of the approximation error of neural networks trained over the projection space. We show that such neural networks should have better approximation performance than neural networks trained on high-dimensional data even if the projection is based on a relatively sparse sample of the data manifold. We also find that it is preferable to use a uniformly distributed sparse sample of the data for the purpose of the generation of the low-dimensional projection. We illustrate these results considering the practical neural network approximation of a set of functions defined on high-dimensional data including real world data as well.

  7. Approximate solution of the Saha equation - temperature as an explicit function of particle densities

    International Nuclear Information System (INIS)

    Sato, M.

    1991-01-01

    The Saha equation for a plasma in thermodynamic equilibrium (TE) is approximately solved to give the temperature as an explicit function of population densities. It is shown that the derived expressions for the Saha temperature are valid approximations to the exact solution. An application of the approximate temperature to the calculation of TE plasma parameters is also described. (orig.)

  8. Higher-order meshing of implicit geometries, Part II: Approximations on manifolds

    Science.gov (United States)

    Fries, T. P.; Schöllhammer, D.

    2017-11-01

    A new concept for the higher-order accurate approximation of partial differential equations on manifolds is proposed where a surface mesh composed by higher-order elements is automatically generated based on level-set data. Thereby, it enables a completely automatic workflow from the geometric description to the numerical analysis without any user-intervention. A master level-set function defines the shape of the manifold through its zero-isosurface which is then restricted to a finite domain by additional level-set functions. It is ensured that the surface elements are sufficiently continuous and shape regular which is achieved by manipulating the background mesh. The numerical results show that optimal convergence rates are obtained with a moderate increase in the condition number compared to handcrafted surface meshes.

  9. Hypergeometric continuation of divergent perturbation series: II. Comparison with Shanks transformation and Padé approximation

    International Nuclear Information System (INIS)

    Sanders, Sören; Holthaus, Martin

    2017-01-01

    We explore in detail how analytic continuation of divergent perturbation series by generalized hypergeometric functions is achieved in practice. Using the example of strong-coupling perturbation series provided by the two-dimensional Bose–Hubbard model, we compare hypergeometric continuation to Shanks and Padé techniques, and demonstrate that the former yields a powerful, efficient and reliable alternative for computing the phase diagram of the Mott insulator-to-superfluid transition. In contrast to Shanks transformations and Padé approximations, hypergeometric continuation also allows us to determine the exponents which characterize the divergence of correlation functions at the transition points. Therefore, hypergeometric continuation constitutes a promising tool for the study of quantum phase transitions. (paper)

  10. Hypergeometric continuation of divergent perturbation series: II. Comparison with Shanks transformation and Padé approximation

    Science.gov (United States)

    Sanders, Sören; Holthaus, Martin

    2017-11-01

    We explore in detail how analytic continuation of divergent perturbation series by generalized hypergeometric functions is achieved in practice. Using the example of strong-coupling perturbation series provided by the two-dimensional Bose-Hubbard model, we compare hypergeometric continuation to Shanks and Padé techniques, and demonstrate that the former yields a powerful, efficient and reliable alternative for computing the phase diagram of the Mott insulator-to-superfluid transition. In contrast to Shanks transformations and Padé approximations, hypergeometric continuation also allows us to determine the exponents which characterize the divergence of correlation functions at the transition points. Therefore, hypergeometric continuation constitutes a promising tool for the study of quantum phase transitions.

  11. Approximation by rational functions as processing method, analysis and transformation of neutron data

    International Nuclear Information System (INIS)

    Gaj, E.V.; Badikov, S.A.; Gusejnov, M.A.; Rabotnov, N.S.

    1988-01-01

    Possible applications of rational functions in the analysis of neutron cross sections, angular distributions and neutron constants generation are described. Results of investigations made in this direction, which have been obtained after the preceding conference in Kiev, are presented: the method of simultaneous treatment of several cross sections for one compound nucleus in the resonance range; the use of the Pade approximation for elastically scattered neutron angular distribution approximation; obtaining of subgroup constants on the basis of rational approximation of cross section functional dependence on dilution cross section; the first experience in function approximation by two variables

  12. An Approximate Proximal Bundle Method to Minimize a Class of Maximum Eigenvalue Functions

    Directory of Open Access Journals (Sweden)

    Wei Wang

    2014-01-01

    Full Text Available We present an approximate nonsmooth algorithm to solve a minimization problem, in which the objective function is the sum of a maximum eigenvalue function of matrices and a convex function. The essential idea to solve the optimization problem in this paper is similar to the thought of proximal bundle method, but the difference is that we choose approximate subgradient and function value to construct approximate cutting-plane model to solve the above mentioned problem. An important advantage of the approximate cutting-plane model for objective function is that it is more stable than cutting-plane model. In addition, the approximate proximal bundle method algorithm can be given. Furthermore, the sequences generated by the algorithm converge to the optimal solution of the original problem.

  13. Approximation Of Multi-Valued Inverse Functions Using Clustering And Sugeno Fuzzy Inference

    Science.gov (United States)

    Walden, Maria A.; Bikdash, Marwan; Homaifar, Abdollah

    1998-01-01

    Finding the inverse of a continuous function can be challenging and computationally expensive when the inverse function is multi-valued. Difficulties may be compounded when the function itself is difficult to evaluate. We show that we can use fuzzy-logic approximators such as Sugeno inference systems to compute the inverse on-line. To do so, a fuzzy clustering algorithm can be used in conjunction with a discriminating function to split the function data into branches for the different values of the forward function. These data sets are then fed into a recursive least-squares learning algorithm that finds the proper coefficients of the Sugeno approximators; each Sugeno approximator finds one value of the inverse function. Discussions about the accuracy of the approximation will be included.

  14. Application of modified analytical function for approximation and computer simulation of diffraction profile

    International Nuclear Information System (INIS)

    Marrero, S. I.; Turibus, S. N.; Assis, J. T. De; Monin, V. I.

    2011-01-01

    Data processing of the most of diffraction experiments is based on determination of diffraction line position and measurement of broadening of diffraction profile. High precision and digitalisation of these procedures can be resolved by approximation of experimental diffraction profiles by analytical functions. There are various functions for these purposes both simples, like Gauss function, but no suitable for wild range of experimental profiles and good approximating functions but complicated for practice using, like Vougt or PersonVII functions. Proposed analytical function is modified Cauchy function which uses two variable parameters allowing describing any experimental diffraction profile. In the presented paper modified function was applied for approximation of diffraction lines of steels after various physical and mechanical treatments and simulation of diffraction profiles applied for study of stress gradients and distortions of crystal structure. (Author)

  15. A new way of obtaining analytic approximations of Chandrasekhar's H function

    International Nuclear Information System (INIS)

    Vukanic, J.; Arsenovic, D.; Davidovic, D.

    2007-01-01

    Applying the mean value theorem for definite integrals in the non-linear integral equation for Chandrasekhar's H function describing conservative isotropic scattering, we have derived a new, simple analytic approximation for it, with a maximal relative error below 2.5%. With this new function as a starting-point, after a single iteration in the corresponding integral equation, we have obtained a new, highly accurate analytic approximation for the H function. As its maximal relative error is below 0.07%, it significantly surpasses the accuracy of other analytic approximations

  16. Characterization of the best polynomial approximation with a sign-sensitive weight to a continuous function

    International Nuclear Information System (INIS)

    Ramazanov, A.-R K

    2005-01-01

    Necessary and sufficient conditions for the best polynomial approximation with an arbitrary and, generally speaking, unbounded sign-sensitive weight to a continuous function are obtained; the components of the weight can also take infinite values, therefore the conditions obtained cover, in particular, approximation with interpolation at fixed points and one-sided approximation; in the case of the weight with components equal to 1 one arrives at Chebyshev's classical alternation theorem.

  17. On Pointwise Approximation of Conjugate Functions by Some Hump Matrix Means of Conjugate Fourier Series

    Directory of Open Access Journals (Sweden)

    W. Łenski

    2015-01-01

    Full Text Available The results generalizing some theorems on N, pnE, γ summability are shown. The same degrees of pointwise approximation as in earlier papers by weaker assumptions on considered functions and examined summability methods are obtained. From presented pointwise results, the estimation on norm approximation is derived. Some special cases as corollaries are also formulated.

  18. Delta-function Approximation SSC Model in 3C 273 S. J. Kang1 ...

    Indian Academy of Sciences (India)

    Abstract. We obtain an approximate analytical solution using δ approximate calculation on the traditional one-zone synchrotron self-. Compton (SSC) model. In this model, we describe the electron energy distribution by a broken power-law function with a sharp cut-off, and non- thermal photons are produced by both ...

  19. Efficient approximation of the Struve functions Hn occurring in the calculation of sound radiation quantities.

    Science.gov (United States)

    Aarts, Ronald M; Janssen, Augustus J E M

    2016-12-01

    The Struve functions H n (z), n=0, 1, ...  are approximated in a simple, accurate form that is valid for all z≥0. The authors previously treated the case n = 1 that arises in impedance calculations for the rigid-piston circular radiator mounted in an infinite planar baffle [Aarts and Janssen, J. Acoust. Soc. Am. 113, 2635-2637 (2003)]. The more general Struve functions occur when other acoustical quantities and/or non-rigid pistons are considered. The key step in the paper just cited is to express H 1 (z) as (2/π)-J 0 (z)+(2/π) I(z), where J 0 is the Bessel function of order zero and the first kind and I(z) is the Fourier cosine transform of [(1-t)/(1+t)] 1/2 , 0≤t≤1. The square-root function is optimally approximated by a linear function ĉt+d̂, 0≤t≤1, and the resulting approximated Fourier integral is readily computed explicitly in terms of sin z/z and (1-cos z)/z 2 . The same approach has been used by Maurel, Pagneux, Barra, and Lund [Phys. Rev. B 75, 224112 (2007)] to approximate H 0 (z) for all z≥0. In the present paper, the square-root function is optimally approximated by a piecewise linear function consisting of two linear functions supported by [0,t̂ 0 ] and [t̂ 0 ,1] with t̂ 0 the optimal take-over point. It is shown that the optimal two-piece linear function is actually continuous at the take-over point, causing a reduction of the additional complexity in the resulting approximations of H 0 and H 1 . Furthermore, this allows analytic computation of the optimal two-piece linear function. By using the two-piece instead of the one-piece linear approximation, the root mean square approximation error is reduced by roughly a factor of 3 while the maximum approximation error is reduced by a factor of 4.5 for H 0 and of 2.6 for H 1 . Recursion relations satisfied by Struve functions, initialized with the approximations of H 0 and H 1 , yield approximations for higher order Struve functions.

  20. Approximation of functions in two variables by some linear positive operators

    Directory of Open Access Journals (Sweden)

    Mariola Skorupka

    1995-12-01

    Full Text Available We introduce some linear positive operators of the Szasz-Mirakjan type in the weighted spaces of continuous functions in two variables. We study the degree of the approximation of functions by these operators. The similar results for functions in one variable are given in [5]. Some operators of the Szasz-Mirakjan type are examined also in [3], [4].

  1. Using Legendre Functions for Spatial Covariance Approximation and Investigation of Radial Nonisotrophy for NOGAPS Data

    National Research Council Canada - National Science Library

    Franke, Richard

    2001-01-01

    .... It was found that for all levels the approximation of the covariance data for pressure height innovations by Legendre functions led to positive coefficients for up to 25 terms except at the some low and high levels...

  2. Integration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functions

    KAUST Repository

    Bisetti, Fabrizio

    2012-01-01

    with the computational cost associated with the time integration of stiff, large chemical systems, a novel approach is proposed. The approach combines an exponential integrator and Krylov subspace approximations to the exponential function of the Jacobian matrix

  3. Functional architecture of photosystem II supercomplexes

    NARCIS (Netherlands)

    Caffarri, S.; Kouril, R.; Kereiche, S.; Boekema, E.J.; Croce, R.

    2009-01-01

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it

  4. Spin-Density Functionals from Current-Density Functional Theory and Vice Versa: A Road towards New Approximations

    International Nuclear Information System (INIS)

    Capelle, K.; Gross, E.

    1997-01-01

    It is shown that the exchange-correlation functional of spin-density functional theory is identical, on a certain set of densities, with the exchange-correlation functional of current-density functional theory. This rigorous connection is used to construct new approximations of the exchange-correlation functionals. These include a conceptually new generalized-gradient spin-density functional and a nonlocal current-density functional. copyright 1997 The American Physical Society

  5. On the Approximation of Generalized Lipschitz Function by Euler Means of Conjugate Series of Fourier Series

    Science.gov (United States)

    Kushwaha, Jitendra Kumar

    2013-01-01

    Approximation theory is a very important field which has various applications in pure and applied mathematics. The present study deals with a new theorem on the approximation of functions of Lipschitz class by using Euler's mean of conjugate series of Fourier series. In this paper, the degree of approximation by using Euler's means of conjugate of functions belonging to Lip (ξ(t), p) class has been obtained. Lipα and Lip (α, p) classes are the particular cases of Lip (ξ(t), p) class. The main result of this paper generalizes some well-known results in this direction. PMID:24379744

  6. Monotone Approximations of Minimum and Maximum Functions and Multi-objective Problems

    International Nuclear Information System (INIS)

    Stipanović, Dušan M.; Tomlin, Claire J.; Leitmann, George

    2012-01-01

    In this paper the problem of accomplishing multiple objectives by a number of agents represented as dynamic systems is considered. Each agent is assumed to have a goal which is to accomplish one or more objectives where each objective is mathematically formulated using an appropriate objective function. Sufficient conditions for accomplishing objectives are derived using particular convergent approximations of minimum and maximum functions depending on the formulation of the goals and objectives. These approximations are differentiable functions and they monotonically converge to the corresponding minimum or maximum function. Finally, an illustrative pursuit-evasion game example with two evaders and two pursuers is provided.

  7. Monotone Approximations of Minimum and Maximum Functions and Multi-objective Problems

    Energy Technology Data Exchange (ETDEWEB)

    Stipanovic, Dusan M., E-mail: dusan@illinois.edu [University of Illinois at Urbana-Champaign, Coordinated Science Laboratory, Department of Industrial and Enterprise Systems Engineering (United States); Tomlin, Claire J., E-mail: tomlin@eecs.berkeley.edu [University of California at Berkeley, Department of Electrical Engineering and Computer Science (United States); Leitmann, George, E-mail: gleit@berkeley.edu [University of California at Berkeley, College of Engineering (United States)

    2012-12-15

    In this paper the problem of accomplishing multiple objectives by a number of agents represented as dynamic systems is considered. Each agent is assumed to have a goal which is to accomplish one or more objectives where each objective is mathematically formulated using an appropriate objective function. Sufficient conditions for accomplishing objectives are derived using particular convergent approximations of minimum and maximum functions depending on the formulation of the goals and objectives. These approximations are differentiable functions and they monotonically converge to the corresponding minimum or maximum function. Finally, an illustrative pursuit-evasion game example with two evaders and two pursuers is provided.

  8. Rational function approximation method for discrete ordinates problems in slab geometry

    International Nuclear Information System (INIS)

    Leal, Andre Luiz do C.; Barros, Ricardo C.

    2009-01-01

    In this work we use rational function approaches to obtain the transfer functions that appear in the spectral Green's function (SGF) auxiliary equations for one-speed isotropic scattering SN equations in one-dimensional Cartesian geometry. For this task we use the computation of the Pade approximants to compare the results with the standard SGF method's applied to deep penetration problems in homogeneous domains. This work is a preliminary investigation of a new proposal for handling leakage terms that appear in the two transverse integrated one-dimensional SN equations in the exponential SGF method (SGF-ExpN). Numerical results are presented to illustrate the rational function approximation accuracy. (author)

  9. Correlation energy functional within the GW -RPA: Exact forms, approximate forms, and challenges

    Science.gov (United States)

    Ismail-Beigi, Sohrab

    2010-05-01

    In principle, the Luttinger-Ward Green’s-function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact expressions for the correlation energy within the GW -random-phase approximation that are more amenable to computation and allow for developing efficient approximations to the self-energy operator and correlation energy. The exact form is a sum over differences between plasmon and interband energies. The approximate forms are based on summing over screened interband transitions. We also demonstrate that blind extremization of such functionals leads to unphysical results: imposing physical constraints on the allowed solutions (Green’s functions) is necessary. Finally, we present some relevant numerical results for atomic systems.

  10. Optimized implementations of rational approximations for the Voigt and complex error function

    International Nuclear Information System (INIS)

    Schreier, Franz

    2011-01-01

    Rational functions are frequently used as efficient yet accurate numerical approximations for real and complex valued functions. For the complex error function w(x+iy), whose real part is the Voigt function K(x,y), code optimizations of rational approximations are investigated. An assessment of requirements for atmospheric radiative transfer modeling indicates a y range over many orders of magnitude and accuracy better than 10 -4 . Following a brief survey of complex error function algorithms in general and rational function approximations in particular the problems associated with subdivisions of the x, y plane (i.e., conditional branches in the code) are discussed and practical aspects of Fortran and Python implementations are considered. Benchmark tests of a variety of algorithms demonstrate that programming language, compiler choice, and implementation details influence computational speed and there is no unique ranking of algorithms. A new implementation, based on subdivision of the upper half-plane in only two regions, combining Weideman's rational approximation for small |x|+y<15 and Humlicek's rational approximation otherwise is shown to be efficient and accurate for all x, y.

  11. Many-body perturbation theory using the density-functional concept: beyond the GW approximation.

    Science.gov (United States)

    Bruneval, Fabien; Sottile, Francesco; Olevano, Valerio; Del Sole, Rodolfo; Reining, Lucia

    2005-05-13

    We propose an alternative formulation of many-body perturbation theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, which leads to excellent optical absorption and energy-loss spectra. The corresponding three-point vertex function and self-energy are then simply calculated via an integration, for any level of approximation. Moreover, we show the direct impact of this formulation on the time-dependent density-functional theory. Numerical results for the band gap of bulk silicon and solid argon illustrate corrections beyond the GW approximation for the self-energy.

  12. Physical Applications of a Simple Approximation of Bessel Functions of Integer Order

    Science.gov (United States)

    Barsan, V.; Cojocaru, S.

    2007-01-01

    Applications of a simple approximation of Bessel functions of integer order, in terms of trigonometric functions, are discussed for several examples from electromagnetism and optics. The method may be applied in the intermediate regime, bridging the "small values regime" and the "asymptotic" one, and covering, in this way, an area of great…

  13. Rate-distortion functions of non-stationary Markoff chains and their block-independent approximations

    OpenAIRE

    Agarwal, Mukul

    2018-01-01

    It is proved that the limit of the normalized rate-distortion functions of block independent approximations of an irreducible, aperiodic Markoff chain is independent of the initial distribution of the Markoff chain and thus, is also equal to the rate-distortion function of the Markoff chain.

  14. Local density approximation for exchange in excited-state density functional theory

    OpenAIRE

    Harbola, Manoj K.; Samal, Prasanjit

    2004-01-01

    Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of the LDA exchange energy functional leads to accurate excitation energies.

  15. Bessel harmonic analysis and approximation of functions on the half-line

    International Nuclear Information System (INIS)

    Platonov, Sergei S

    2007-01-01

    We study problems of approximation of functions on [0,+∞) in the metric of L p with power weight using generalized Bessel shifts. We prove analogues of direct Jackson theorems for the modulus of smoothness of arbitrary order defined in terms of generalized Bessel shifts. We establish the equivalence of the modulus of smoothness and the K-functional. We define function spaces of Nikol'skii-Besov type and describe them in terms of best approximations. As a tool for approximation, we use a certain class of entire functions of exponential type. In this class, we prove analogues of Bernstein's inequality and others for the Bessel differential operator and its fractional powers. The main tool we use to solve these problems is Bessel harmonic analysis

  16. Renormalization of self-consistent approximation schemes at finite temperature. II. Applications to the sunset diagram

    International Nuclear Information System (INIS)

    Hees, Hendrik van; Knoll, Joern

    2002-01-01

    The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept

  17. Renormalization of self-consistent approximation schemes at finite temperature II: applications to the sunset diagram

    International Nuclear Information System (INIS)

    Hees, H. van; Knoll, J.

    2001-01-01

    The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)

  18. Cosmological models in globally geodesic coordinates. II. Near-field approximation

    International Nuclear Information System (INIS)

    Liu Hongya

    1987-01-01

    A near-field approximation dealing with the cosmological field near a typical freely falling observer is developed within the framework established in the preceding paper [J. Math. Phys. 28, xxxx(1987)]. It is found that for the matter-dominated era the standard cosmological model of general relativity contains the Newtonian cosmological model, proposed by Zel'dovich, as its near-field approximation in the observer's globally geodesic coordinate system

  19. Big geo data surface approximation using radial basis functions: A comparative study

    Science.gov (United States)

    Majdisova, Zuzana; Skala, Vaclav

    2017-12-01

    Approximation of scattered data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for big scattered datasets in n-dimensional space. It is a non-separable approximation, as it is based on the distance between two points. This method leads to the solution of an overdetermined linear system of equations. In this paper the RBF approximation methods are briefly described, a new approach to the RBF approximation of big datasets is presented, and a comparison for different Compactly Supported RBFs (CS-RBFs) is made with respect to the accuracy of the computation. The proposed approach uses symmetry of a matrix, partitioning the matrix into blocks and data structures for storage of the sparse matrix. The experiments are performed for synthetic and real datasets.

  20. Numerical analysis of different neural transfer functions used for best approximation

    International Nuclear Information System (INIS)

    Gougam, L.A.; Chikhi, A.; Biskri, S.; Chafa, F.

    2006-01-01

    It is widely recognised that the choice of transfer functions in neural networks is of en importance to their performance. In this paper, different neural transfer functions usec approximation are discussed. We begin with sigmoi'dal functions used most often by diffi authors . At a second step, we use Gaussian functions as previously suggested in refere Finally, we deal with a specified wavelet family. A comparison between the three cases < above is made exhibiting therefore the advantages of each transfer function. The approa< function improves as the dimension N of the elementary task basis increases

  1. From free energy to expected energy: Improving energy-based value function approximation in reinforcement learning.

    Science.gov (United States)

    Elfwing, Stefan; Uchibe, Eiji; Doya, Kenji

    2016-12-01

    Free-energy based reinforcement learning (FERL) was proposed for learning in high-dimensional state and action spaces. However, the FERL method does only really work well with binary, or close to binary, state input, where the number of active states is fewer than the number of non-active states. In the FERL method, the value function is approximated by the negative free energy of a restricted Boltzmann machine (RBM). In our earlier study, we demonstrated that the performance and the robustness of the FERL method can be improved by scaling the free energy by a constant that is related to the size of network. In this study, we propose that RBM function approximation can be further improved by approximating the value function by the negative expected energy (EERL), instead of the negative free energy, as well as being able to handle continuous state input. We validate our proposed method by demonstrating that EERL: (1) outperforms FERL, as well as standard neural network and linear function approximation, for three versions of a gridworld task with high-dimensional image state input; (2) achieves new state-of-the-art results in stochastic SZ-Tetris in both model-free and model-based learning settings; and (3) significantly outperforms FERL and standard neural network function approximation for a robot navigation task with raw and noisy RGB images as state input and a large number of actions. Copyright © 2016 The Author(s). Published by Elsevier Ltd.. All rights reserved.

  2. Generalized finite polynomial approximation (WINIMAX) to the reduced partition function of isotopic molecules

    International Nuclear Information System (INIS)

    Lee, M.W.; Bigeleisen, J.

    1978-01-01

    The MINIMAX finite polynomial approximation to an arbitrary function has been generalized to include a weighting function (WINIMAX). It is suggested that an exponential is a reasonable weighting function for the logarithm of the reduced partition function of a harmonic oscillator. Comparison of the error function for finite orthogonal polynomial (FOP), MINIMAX, and WINIMAX expansions of the logarithm of the reduced vibrational partition function show WINIMAX to be the best of the three approximations. A condensed table of WINIMAX coefficients is presented. The FOP, MINIMAX, and WINIMAX approximations are compared with exact calculations of the logarithm of the reduced partition function ratios for isotopic substitution in H 2 O, CH 4 , CH 2 O, C 2 H 4 , and C 2 H 6 at 300 0 K. Both deuterium and heavy atom isotope substitution are studied. Except for a third order expansion involving deuterium substitution, the WINIMAX method is superior to FOP and MINIMAX. At the level of a second order expansion WINIMAX approximations to ln(s/s')f are good to 2.5% and 6.5% for deuterium and heavy atom substitution, respectively

  3. FUNPACK-2, Subroutine Library, Bessel Function, Elliptical Integrals, Min-max Approximation

    International Nuclear Information System (INIS)

    Cody, W.J.; Garbow, Burton S.

    1975-01-01

    1 - Description of problem or function: FUNPACK is a collection of FORTRAN subroutines to evaluate certain special functions. The individual subroutines are (Identification/Description): NATSI0 F2I0 Bessel function I 0 ; NATSI1 F2I1 Bessel function I 1 ; NATSJ0 F2J0 Bessel function J 0 ; NATSJ1 F2J1 Bessel function J 1 ; NATSK0 F2K0 Bessel function K 0 ; NATSK1 F2K1 Bessel function K 1 ; NATSBESY F2BY Bessel function Y ν ; DAW F1DW Dawson's integral; DELIPK F1EK Complete elliptic integral of the first kind; DELIPE F1EE Complete elliptic integral of the second kind; DEI F1EI Exponential integrals; NATSPSI F2PS Psi (logarithmic derivative of gamma function); MONERR F1MO Error monitoring package . 2 - Method of solution: FUNPACK uses evaluation of min-max approximations

  4. Methods and Algorithms for Approximating the Gamma Function and Related Functions. A survey. Part I: Asymptotic Series

    Directory of Open Access Journals (Sweden)

    Cristinel Mortici

    2015-01-01

    Full Text Available In this survey we present our recent results on analysis of gamma function and related functions. The results obtained are in the theory of asymptotic analysis, approximation of gamma and polygamma functions, or in the theory of completely monotonic functions. The motivation of this first part is the work of C. Mortici [Product Approximations via Asymptotic Integration Amer. Math. Monthly 117 (2010 434-441] where a simple strategy for constructing asymptotic series is presented. The classical asymptotic series associated to Stirling, Wallis, Glaisher-Kinkelin are rediscovered. In the second section we discuss some new inequalities related to Landau constants and we establish some asymptotic formulas.

  5. Calculation of Resonance Interaction Effects Using a Rational Approximation to the Symmetric Resonance Line Shape Function

    International Nuclear Information System (INIS)

    Haeggblom, H.

    1968-08-01

    The method of calculating the resonance interaction effect by series expansions has been studied. Starting from the assumption that the neutron flux in a homogeneous mixture is inversely proportional to the total cross section, the expression for the flux can be simplified by series expansions. Two types of expansions are investigated and it is shown that only one of them is generally applicable. It is also shown that this expansion gives sufficient accuracy if the approximate resonance line shape function is reasonably representative. An investigation is made of the approximation of the resonance shape function with a Gaussian function which in some cases has been used to calculate the interaction effect. It is shown that this approximation is not sufficiently accurate in all cases which can occur in practice. Then, a rational approximation is introduced which in the first order approximation gives the same order of accuracy as a practically exact shape function. The integrations can be made analytically in the complex plane and the method is therefore very fast compared to purely numerical integrations. The method can be applied both to statistically correlated and uncorrelated resonances

  6. Calculation of Resonance Interaction Effects Using a Rational Approximation to the Symmetric Resonance Line Shape Function

    Energy Technology Data Exchange (ETDEWEB)

    Haeggblom, H

    1968-08-15

    The method of calculating the resonance interaction effect by series expansions has been studied. Starting from the assumption that the neutron flux in a homogeneous mixture is inversely proportional to the total cross section, the expression for the flux can be simplified by series expansions. Two types of expansions are investigated and it is shown that only one of them is generally applicable. It is also shown that this expansion gives sufficient accuracy if the approximate resonance line shape function is reasonably representative. An investigation is made of the approximation of the resonance shape function with a Gaussian function which in some cases has been used to calculate the interaction effect. It is shown that this approximation is not sufficiently accurate in all cases which can occur in practice. Then, a rational approximation is introduced which in the first order approximation gives the same order of accuracy as a practically exact shape function. The integrations can be made analytically in the complex plane and the method is therefore very fast compared to purely numerical integrations. The method can be applied both to statistically correlated and uncorrelated resonances.

  7. Bridge density functional approximation for non-uniform hard core repulsive Yukawa fluid

    International Nuclear Information System (INIS)

    Zhou Shiqi

    2008-01-01

    In this work, a bridge density functional approximation (BDFA) (J. Chem. Phys. 112, 8079 (2000)) for a non-uniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa (HCRY) fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail. (condensed matter: structure, thermal and mechanical properties)

  8. Comparison of approximate methods for multiple scattering in high-energy collisions. II

    International Nuclear Information System (INIS)

    Nolan, A.M.; Tobocman, W.; Werby, M.F.

    1976-01-01

    The scattering in one dimension of a particle by a target of N like particles in a bound state has been studied. The exact result for the transmission probability has been compared with the predictions of the Glauber theory, the Watson optical potential model, and the adiabatic (or fixed scatterer) approximation. The approximate methods optical potential model is second best. The Watson method is found to work better when the kinematics suggested by Foldy and Walecka are used rather than that suggested by Watson, that is to say, when the two-body of the nucleon-nucleon reduced mass

  9. Determination of a Two Variable Approximation Function with Application to the Fuel Combustion Charts

    Directory of Open Access Journals (Sweden)

    Irina-Carmen ANDREI

    2017-09-01

    Full Text Available Following the demands of the design and performance analysis in case of liquid fuel propelled rocket engines, as well as the trajectory optimization, the development of efficient codes, which frequently need to call the Fuel Combustion Charts, became an important matter. This paper presents an efficient solution to the issue; the author has developed an original approach to determine the non-linear approximation function of two variables: the chamber pressure and the nozzle exit pressure ratio. The numerical algorithm based on this two variable approximation function is more efficient due to its simplicity, capability to providing numerical accuracy and prospects for an increased convergence rate of the optimization codes.

  10. Slow Growth and Optimal Approximation of Pseudoanalytic Functions on the Disk

    Directory of Open Access Journals (Sweden)

    Devendra Kumar

    2013-07-01

    Full Text Available Pseudoanalytic functions (PAF are constructed as complex combination of real-valued analytic solutions to the Stokes-Betrami System. These solutions include the generalized biaxisymmetric potentials. McCoy [10] considered the approximation of pseudoanalytic functions on the disk. Kumar et al. [9] studied the generalized order and generalized type of PAF in terms of the Fourier coefficients occurring in its local expansion and optimal approximation errors in Bernstein sense on the disk. The aim of this paper is to improve the results of McCoy [10] and Kumar et al. [9]. Our results apply satisfactorily for slow growth.

  11. A full scale approximation of covariance functions for large spatial data sets

    KAUST Repository

    Sang, Huiyan

    2011-10-10

    Gaussian process models have been widely used in spatial statistics but face tremendous computational challenges for very large data sets. The model fitting and spatial prediction of such models typically require O(n 3) operations for a data set of size n. Various approximations of the covariance functions have been introduced to reduce the computational cost. However, most existing approximations cannot simultaneously capture both the large- and the small-scale spatial dependence. A new approximation scheme is developed to provide a high quality approximation to the covariance function at both the large and the small spatial scales. The new approximation is the summation of two parts: a reduced rank covariance and a compactly supported covariance obtained by tapering the covariance of the residual of the reduced rank approximation. Whereas the former part mainly captures the large-scale spatial variation, the latter part captures the small-scale, local variation that is unexplained by the former part. By combining the reduced rank representation and sparse matrix techniques, our approach allows for efficient computation for maximum likelihood estimation, spatial prediction and Bayesian inference. We illustrate the new approach with simulated and real data sets. © 2011 Royal Statistical Society.

  12. A full scale approximation of covariance functions for large spatial data sets

    KAUST Repository

    Sang, Huiyan; Huang, Jianhua Z.

    2011-01-01

    Gaussian process models have been widely used in spatial statistics but face tremendous computational challenges for very large data sets. The model fitting and spatial prediction of such models typically require O(n 3) operations for a data set of size n. Various approximations of the covariance functions have been introduced to reduce the computational cost. However, most existing approximations cannot simultaneously capture both the large- and the small-scale spatial dependence. A new approximation scheme is developed to provide a high quality approximation to the covariance function at both the large and the small spatial scales. The new approximation is the summation of two parts: a reduced rank covariance and a compactly supported covariance obtained by tapering the covariance of the residual of the reduced rank approximation. Whereas the former part mainly captures the large-scale spatial variation, the latter part captures the small-scale, local variation that is unexplained by the former part. By combining the reduced rank representation and sparse matrix techniques, our approach allows for efficient computation for maximum likelihood estimation, spatial prediction and Bayesian inference. We illustrate the new approach with simulated and real data sets. © 2011 Royal Statistical Society.

  13. Mean-field approximation for spacing distribution functions in classical systems

    Science.gov (United States)

    González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.

    2012-01-01

    We propose a mean-field method to calculate approximately the spacing distribution functions p(n)(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p(n)(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed.

  14. Efficient Bayesian hierarchical functional data analysis with basis function approximations using Gaussian-Wishart processes.

    Science.gov (United States)

    Yang, Jingjing; Cox, Dennis D; Lee, Jong Soo; Ren, Peng; Choi, Taeryon

    2017-12-01

    Functional data are defined as realizations of random functions (mostly smooth functions) varying over a continuum, which are usually collected on discretized grids with measurement errors. In order to accurately smooth noisy functional observations and deal with the issue of high-dimensional observation grids, we propose a novel Bayesian method based on the Bayesian hierarchical model with a Gaussian-Wishart process prior and basis function representations. We first derive an induced model for the basis-function coefficients of the functional data, and then use this model to conduct posterior inference through Markov chain Monte Carlo methods. Compared to the standard Bayesian inference that suffers serious computational burden and instability in analyzing high-dimensional functional data, our method greatly improves the computational scalability and stability, while inheriting the advantage of simultaneously smoothing raw observations and estimating the mean-covariance functions in a nonparametric way. In addition, our method can naturally handle functional data observed on random or uncommon grids. Simulation and real studies demonstrate that our method produces similar results to those obtainable by the standard Bayesian inference with low-dimensional common grids, while efficiently smoothing and estimating functional data with random and high-dimensional observation grids when the standard Bayesian inference fails. In conclusion, our method can efficiently smooth and estimate high-dimensional functional data, providing one way to resolve the curse of dimensionality for Bayesian functional data analysis with Gaussian-Wishart processes. © 2017, The International Biometric Society.

  15. The asymptotic behaviour of the maximum likelihood function of Kriging approximations using the Gaussian correlation function

    CSIR Research Space (South Africa)

    Kok, S

    2012-07-01

    Full Text Available continuously as the correlation function hyper-parameters approach zero. Since the global minimizer of the maximum likelihood function is an asymptote in this case, it is unclear if maximum likelihood estimation (MLE) remains valid. Numerical ill...

  16. Globally COnstrained Local Function Approximation via Hierarchical Modelling, a Framework for System Modelling under Partial Information

    DEFF Research Database (Denmark)

    Øjelund, Henrik; Sadegh, Payman

    2000-01-01

    be obtained. This paper presents a new approach for system modelling under partial (global) information (or the so called Gray-box modelling) that seeks to perserve the benefits of the global as well as local methodologies sithin a unified framework. While the proposed technique relies on local approximations......Local function approximations concern fitting low order models to weighted data in neighbourhoods of the points where the approximations are desired. Despite their generality and convenience of use, local models typically suffer, among others, from difficulties arising in physical interpretation...... simultaneously with the (local estimates of) function values. The approach is applied to modelling of a linear time variant dynamic system under prior linear time invariant structure where local regression fails as a result of high dimensionality....

  17. Intelligent control-II: review of fuzzy systems and theory of approximate reasoning

    International Nuclear Information System (INIS)

    Nagrial, M.H.

    2004-01-01

    Fuzzy systems are knowledge-based or rule-based systems. The heart of a fuzzy systems knowledge base consisting of the so-called fuzzy IF -THEN rules. This paper reviews various aspects of fuzzy IF-THEN rules. The theory of approximate reasoning, which provides a powerful framework for reasoning the imprecise and uncertain information, , is also reviewed. Additional properties of fuzzy systems are also discussed. (author)

  18. A new formulation for the Doppler broadening function relaxing the approximations of Beth–Plackzec

    International Nuclear Information System (INIS)

    Palma, Daniel A.P.; Gonçalves, Alessandro C.; Martinez, Aquilino S.; Mesquita, Amir Z.

    2016-01-01

    Highlights: • One of the Beth–Placzek approximation were relaxed. • An additional term in the form of an integral is obtained. • A new mathematical formulation for the Doppler broadening function is proposed. - Abstract: In all nuclear reactors some neutrons can be absorbed in the resonance region and, in the design of these reactors, an accurate treatment of the resonant absorptions is essential. Apart from that, the resonant absorption varies with fuel temperature due to the Doppler broadening of the resonances. The thermal agitation movement in the reactor core is adequately represented in the microscopic cross-section of the neutron-core interaction through the Doppler broadening function. This function is calculated numerically in modern systems for the calculation of macro-group constants, necessary to determine the power distribution of a nuclear reactor. It can also be applied to the calculation of self-shielding factors to correct the measurements of the microscopic cross-sections through the activation technique and used for the approximate calculations of the resonance integrals in heterogeneous fuel cells. In these types of application we can point at the need to develop precise analytical approximations for the Doppler broadening function to be used in the calculation codes that calculate the values of this function. However, the Doppler broadening function is based on a series of approximations proposed by Beth–Plackzec. In this work a relaxation of these approximations is proposed, generating an additional term in the form of an integral. Analytical solutions of this additional term are discussed. The results obtained show that the new term is important for high temperatures.

  19. On the functional integral approach in quantum statistics. 1. Some approximations

    International Nuclear Information System (INIS)

    Dai Xianxi.

    1990-08-01

    In this paper the susceptibility of a Kondo system in a fairly wide temperature region is calculated in the first harmonic approximation in a functional integral approach. The comparison with that of the renormalization group theory shows that in this region the two results agree quite well. The expansion of the partition function with infinite independent harmonics for the Anderson model is studied. Some symmetry relations are generalized. It is a challenging problem to develop a functional integral approach including diagram analysis, mixed mode effects and some exact relations in the Anderson system proved in the functional integral approach. These topics will be discussed in the next paper. (author). 22 refs, 1 fig

  20. Analytical expression for the nonsinglet structure functions at small x in the double logarithmic approximation

    International Nuclear Information System (INIS)

    Lublinsky, Michael

    2004-01-01

    A simple analytic expression for the nonsinglet structure function f NS is given. The expression is derived from the result of Ermolaev, Manaenkov, and Ryskin obtained by low x resummation of the quark ladder diagrams in the double logarithmic approximation of perturbative QCD

  1. Approximating distributions from moments

    Science.gov (United States)

    Pawula, R. F.

    1987-11-01

    A method based upon Pearson-type approximations from statistics is developed for approximating a symmetric probability density function from its moments. The extended Fokker-Planck equation for non-Markov processes is shown to be the underlying foundation for the approximations. The approximation is shown to be exact for the beta probability density function. The applicability of the general method is illustrated by numerous pithy examples from linear and nonlinear filtering of both Markov and non-Markov dichotomous noise. New approximations are given for the probability density function in two cases in which exact solutions are unavailable, those of (i) the filter-limiter-filter problem and (ii) second-order Butterworth filtering of the random telegraph signal. The approximate results are compared with previously published Monte Carlo simulations in these two cases.

  2. APPROX, 1-D and 2-D Function Approximation by Polynomials, Splines, Finite Elements Method

    International Nuclear Information System (INIS)

    Tollander, Bengt

    1975-01-01

    1 - Nature of physical problem solved: Approximates one- and two- dimensional functions using different forms of the approximating function, as polynomials, rational functions, Splines and (or) the finite element method. Different kinds of transformations of the dependent and (or) the independent variables can easily be made by data cards using a FORTRAN-like language. 2 - Method of solution: Approximations by polynomials, Splines and (or) the finite element method are made in L2 norm using the least square method by which the answer is directly given. For rational functions in one dimension the result given in L(infinite) norm is achieved by iterations moving the zero points of the error curve. For rational functions in two dimensions, the norm is L2 and the result is achieved by iteratively changing the coefficients of the denominator and then solving the coefficients of the numerator by the least square method. The transformation of the dependent and (or) independent variables is made by compiling the given transform data card(s) to an array of integers from which the transformation can be made

  3. Piecewise quadratic Lyapunov functions for stability verification of approximate explicit MPC

    Directory of Open Access Journals (Sweden)

    Morten Hovd

    2010-04-01

    Full Text Available Explicit MPC of constrained linear systems is known to result in a piecewise affine controller and therefore also piecewise affine closed loop dynamics. The complexity of such analytic formulations of the control law can grow exponentially with the prediction horizon. The suboptimal solutions offer a trade-off in terms of complexity and several approaches can be found in the literature for the construction of approximate MPC laws. In the present paper a piecewise quadratic (PWQ Lyapunov function is used for the stability verification of an of approximate explicit Model Predictive Control (MPC. A novel relaxation method is proposed for the LMI criteria on the Lyapunov function design. This relaxation is applicable to the design of PWQ Lyapunov functions for discrete-time piecewise affine systems in general.

  4. Approximated calculation of the vacuum wave function and vacuum energy of the LGT with RPA method

    International Nuclear Information System (INIS)

    Hui Ping

    2004-01-01

    The coupled cluster method is improved with the random phase approximation (RPA) to calculate vacuum wave function and vacuum energy of 2 + 1 - D SU(2) lattice gauge theory. In this calculating, the trial wave function composes of single-hollow graphs. The calculated results of vacuum wave functions show very good scaling behaviors at weak coupling region l/g 2 >1.2 from the third order to the sixth order, and the vacuum energy obtained with RPA method is lower than the vacuum energy obtained without RPA method, which means that this method is a more efficient one

  5. Low rank approximation method for efficient Green's function calculation of dissipative quantum transport

    Science.gov (United States)

    Zeng, Lang; He, Yu; Povolotskyi, Michael; Liu, XiaoYan; Klimeck, Gerhard; Kubis, Tillmann

    2013-06-01

    In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied to inelastic transport in various semiconductor nanodevices. Detailed benchmarks with exact NEGF solutions show (1) a very good agreement between approximated and exact NEGF results, (2) a significant reduction of the required memory, and (3) a large reduction of the computational time (a factor of speed up as high as 150 times is observed). A non-recursive solution of the inelastic NEGF transport equations of a 1000 nm long resistor on standard hardware illustrates nicely the capability of this new method.

  6. Deep-inelastic structure functions in an approximation to the bag theory

    International Nuclear Information System (INIS)

    Jaffe, R.L.

    1975-01-01

    A cavity approximation to the bag theory developed earlier is extended to the treatment of forward virtual Compton scattering. In the Bjorken limit and for small values of ω (ω = vertical-bar2p center-dot q/q 2 vertical-bar) it is argued that the operator nature of the bag boundaries might be ignored. Structure functions are calculated in one and three dimensions. Bjorken scaling is obtained. The model provides a realization of light-cone current algebra and possesses a parton interpretation. The structure functions show a quasielastic peak. The spreading of the structure functions about the peak is associated with confinement. As expected, Regge behavior is not obtained for large ω. The ''momentum sum rule'' is saturated, indicating that the hadron's charged constituents carry all the momentum in this model. νW/subL/ is found to scale and is calculable. Application of the model to the calculation of spin-dependent and chiral-symmetry--violating structure functions is proposed. The nature of the intermediate states in this approximation is discussed. Problems associated with the cavity approximation are also discussed

  7. Two site spin correlation function in Bethe-Peierls approximation for Ising model

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, D [Roorkee Univ. (India). Dept. of Physics

    1976-07-01

    Two site spin correlation function for an Ising model above Curie temperature has been calculated by generalising Bethe-Peierls approximation. The results derived by a graphical method due to Englert are essentially the same as those obtained earlier by Elliott and Marshall, and Oguchi and Ono. The earlier results were obtained by a direct generalisation of the cluster method of Bethe, while these results are derived by retaining that class of diagrams , which is exact on Bethe lattice.

  8. ANALYTICAL MODELS OF EXOPLANETARY ATMOSPHERES. II. RADIATIVE TRANSFER VIA THE TWO-STREAM APPROXIMATION

    Energy Technology Data Exchange (ETDEWEB)

    Heng, Kevin; Mendonça, João M.; Lee, Jae-Min, E-mail: kevin.heng@csh.unibe.ch, E-mail: joao.mendonca@csh.unibe.ch, E-mail: lee@physik.uzh.ch [University of Bern, Center for Space and Habitability, Sidlerstrasse 5, CH-3012 Bern (Switzerland)

    2014-11-01

    We present a comprehensive analytical study of radiative transfer using the method of moments and include the effects of non-isotropic scattering in the coherent limit. Within this unified formalism, we derive the governing equations and solutions describing two-stream radiative transfer (which approximates the passage of radiation as a pair of outgoing and incoming fluxes), flux-limited diffusion (which describes radiative transfer in the deep interior), and solutions for the temperature-pressure profiles. Generally, the problem is mathematically underdetermined unless a set of closures (Eddington coefficients) is specified. We demonstrate that the hemispheric (or hemi-isotropic) closure naturally derives from the radiative transfer equation if energy conservation is obeyed, while the Eddington closure produces spurious enhancements of both reflected light and thermal emission. We concoct recipes for implementing two-stream radiative transfer in stand-alone numerical calculations and general circulation models. We use our two-stream solutions to construct toy models of the runaway greenhouse effect. We present a new solution for temperature-pressure profiles with a non-constant optical opacity and elucidate the effects of non-isotropic scattering in the optical and infrared. We derive generalized expressions for the spherical and Bond albedos and the photon deposition depth. We demonstrate that the value of the optical depth corresponding to the photosphere is not always 2/3 (Milne's solution) and depends on a combination of stellar irradiation, internal heat, and the properties of scattering in both the optical and infrared. Finally, we derive generalized expressions for the total, net, outgoing, and incoming fluxes in the convective regime.

  9. The approximation function of bridge deck vibration derived from the measured eigenmodes

    Directory of Open Access Journals (Sweden)

    Sokol Milan

    2017-12-01

    Full Text Available This article deals with a method of how to acquire approximate displacement vibration functions. Input values are discrete, experimentally obtained mode shapes. A new improved approximation method based on the modal vibrations of the deck is derived using the least-squares method. An alternative approach to be employed in this paper is to approximate the displacement vibration function by a sum of sine functions whose periodicity is determined by spectral analysis adapted for non-uniformly sampled data and where the parameters of scale and phase are estimated as usual by the least-squares method. Moreover, this periodic component is supplemented by a cubic regression spline (fitted on its residuals that captures individual displacements between piers. The statistical evaluation of the stiffness parameter is performed using more vertical modes obtained from experimental results. The previous method (Sokol and Flesch, 2005, which was derived for near the pier areas, has been enhanced to the whole length of the bridge. The experimental data describing the mode shapes are not appropriate for direct use. Especially the higher derivatives calculated from these data are very sensitive to data precision.

  10. A smoothing spline that approximates Laplace transform functions only known on measurements on the real axis

    International Nuclear Information System (INIS)

    D’Amore, L; Campagna, R; Murli, A; Galletti, A; Marcellino, L

    2012-01-01

    The scientific and application-oriented interest in the Laplace transform and its inversion is testified by more than 1000 publications in the last century. Most of the inversion algorithms available in the literature assume that the Laplace transform function is available everywhere. Unfortunately, such an assumption is not fulfilled in the applications of the Laplace transform. Very often, one only has a finite set of data and one wants to recover an estimate of the inverse Laplace function from that. We propose a fitting model of data. More precisely, given a finite set of measurements on the real axis, arising from an unknown Laplace transform function, we construct a dth degree generalized polynomial smoothing spline, where d = 2m − 1, such that internally to the data interval it is a dth degree polynomial complete smoothing spline minimizing a regularization functional, and outside the data interval, it mimics the Laplace transform asymptotic behavior, i.e. it is a rational or an exponential function (the end behavior model), and at the boundaries of the data set it joins with regularity up to order m − 1, with the end behavior model. We analyze in detail the generalized polynomial smoothing spline of degree d = 3. This choice was motivated by the (ill)conditioning of the numerical computation which strongly depends on the degree of the complete spline. We prove existence and uniqueness of this spline. We derive the approximation error and give a priori and computable bounds of it on the whole real axis. In such a way, the generalized polynomial smoothing spline may be used in any real inversion algorithm to compute an approximation of the inverse Laplace function. Experimental results concerning Laplace transform approximation, numerical inversion of the generalized polynomial smoothing spline and comparisons with the exponential smoothing spline conclude the work. (paper)

  11. Long-range-corrected Rung 3.5 density functional approximations

    Science.gov (United States)

    Janesko, Benjamin G.; Proynov, Emil; Scalmani, Giovanni; Frisch, Michael J.

    2018-03-01

    Rung 3.5 functionals are a new class of approximations for density functional theory. They provide a flexible intermediate between exact (Hartree-Fock, HF) exchange and semilocal approximations for exchange. Existing Rung 3.5 functionals inherit semilocal functionals' limitations in atomic cores and density tails. Here we address those limitations using range-separated admixture of HF exchange. We present three new functionals. LRC-ωΠLDA combines long-range HF exchange with short-range Rung 3.5 ΠLDA exchange. SLC-ΠLDA combines short- and long-range HF exchange with middle-range ΠLDA exchange. LRC-ωΠLDA-AC incorporates a combination of HF, semilocal, and Rung 3.5 exchange in the short range, based on an adiabatic connection. We test these in a new Rung 3.5 implementation including up to analytic fourth derivatives. LRC-ωΠLDA and SLC-ΠLDA improve atomization energies and reaction barriers by a factor of 8 compared to the full-range ΠLDA. LRC-ωΠLDA-AC brings further improvement approaching the accuracy of standard long-range corrected schemes LC-ωPBE and SLC-PBE. The new functionals yield highest occupied orbital energies closer to experimental ionization potentials and describe correctly the weak charge-transfer complex of ethylene and dichlorine and the hole-spin distribution created by an Al defect in quartz. This study provides a framework for more flexible range-separated Rung 3.5 approximations.

  12. Many-body perturbation theory using the density-functional concept: beyond the GW approximation

    OpenAIRE

    Bruneval, Fabien; Sottile, Francesco; Olevano, Valerio; Del Sole, Rodolfo; Reining, Lucia

    2005-01-01

    We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent optical absorption and energy loss spectra. The corresponding three-point vertex function and self-energy are then simply calculated via an integration, for any level of approximation. Moreover, we show the direct impact of this formulation on the time-depend...

  13. Evaluation of quantum mechanics path integrals by the approximations exact on a class of polynomial functionals

    International Nuclear Information System (INIS)

    Lobanov, Yu.Yu.; Shidkov, E.P.

    1987-01-01

    The method for numerical evaluation of path integrals in Eucledean quantum mechanics without lattice discretization is elaborated. The method is based on the representation of these integrals in the form of functional integrals with respect to the conditional Wiener measure and on the use of the derived approximate exact on a class of polynomial functionals of a given degree. By the computations of non-perturbative characteristics, concerned the topological structure of vacuum, the advantages of this method versus lattice Monte-Carlo calculations are demonstrated

  14. The Bogoliubov free energy functional II

    DEFF Research Database (Denmark)

    Napiórkowski, Marcin; Reuvers, Robin; Solovej, Jan Philip

    2018-01-01

    We analyse the canonical Bogoliubov free energy functional at low temperatures in the dilute limit. We prove existence of a first order phase transition and, in the limit $a_0\\to a$, we determine the critical temperature to be $T_{\\rm{c}}=T_{\\rm{fc}}(1+1.49(\\rho^{1/3}a))$ to leading order. Here, $T......_{\\rm{fc}}$ is the critical temperature of the free Bose gas, $\\rho$ is the density of the gas, $a$ is the scattering length of the pair-interaction potential $V$, and $a_0=(8\\pi)^{-1}\\widehat{V}(0)$ its first order approximation. We also prove asymptotic expansions for the free energy. In particular, we recover the Lee...

  15. Exact solutions for fermionic Green's functions in the Bloch-Nordsieck approximation of QED

    International Nuclear Information System (INIS)

    Kernemann, A.; Stefanis, N.G.

    1989-01-01

    A set of new closed-form solutions for fermionic Green's functions in the Bloch-Nordsieck approximation of QED is presented. A manifestly covariant phase-space path-integral method is applied for calculating the n-fermion Green's function in a classical external field. In the case of one and two fermions, explicit expressions for the full Green's functions are analytically obtained, with renormalization carried out in the modified minimal subtraction scheme. The renormalization constants and the corresponding anomalous dimensions are determined. The mass-shell behavior of the two-fermion Green's function is investigated in detail. No assumptions are made concerning the structure of asymptotic states and no IR cutoff is used in the calculations

  16. On Approximation of Hyper-geometric Function Values of a Special Class

    Directory of Open Access Journals (Sweden)

    P. L. Ivankov

    2017-01-01

    Full Text Available Investigations of arithmetic properties of the hyper-geometric function values make it possible to single out two trends, namely, Siegel’s method and methods based on the effective construction of a linear approximating form. There are also methods combining both approaches mentioned.  The Siegel’s method allows obtaining the most general results concerning the abovementioned problems. In many cases it was used to establish the algebraic independence of the values of corresponding functions. Although the effective methods do not allow obtaining propositions of such generality they have nevertheless some advantages. Among these advantages one can distinguish at least two: a higher precision of the quantitative results obtained by effective methods and a possibility to study the hyper-geometric functions with irrational parameters.In this paper we apply the effective construction to estimate a measure of the linear independence of the hyper-geometric function values over the imaginary quadratic field. The functions themselves were chosen by a special way so that it could be possible to demonstrate a new approach to the effective construction of a linear approximating form. This approach makes it possible also to extend the well-known effective construction methods of the linear approximating forms for poly-logarithms to the functions of more general type.To obtain the arithmetic result we had to establish a linear independence of the functions under consideration over the field of rational functions. It is apparently impossible to apply directly known theorems containing sufficient (and in some cases needful and sufficient conditions for the system of functions appearing in the theorems mentioned. For this reason, a special technique has been developed to solve this problem.The paper presents the obtained arithmetic results concerning the values of integral functions, but, with appropriate alterations, the theorems proved can be adapted to

  17. Mining approximate temporal functional dependencies with pure temporal grouping in clinical databases.

    Science.gov (United States)

    Combi, Carlo; Mantovani, Matteo; Sabaini, Alberto; Sala, Pietro; Amaddeo, Francesco; Moretti, Ugo; Pozzi, Giuseppe

    2015-07-01

    Functional dependencies (FDs) typically represent associations over facts stored by a database, such as "patients with the same symptom get the same therapy." In more recent years, some extensions have been introduced to represent both temporal constraints (temporal functional dependencies - TFDs), as "for any given month, patients with the same symptom must have the same therapy, but their therapy may change from one month to the next one," and approximate properties (approximate functional dependencies - AFDs), as "patients with the same symptomgenerallyhave the same therapy." An AFD holds most of the facts stored by the database, enabling some data to deviate from the defined property: the percentage of data which violate the given property is user-defined. According to this scenario, in this paper we introduce approximate temporal functional dependencies (ATFDs) and use them to mine clinical data. Specifically, we considered the need for deriving new knowledge from psychiatric and pharmacovigilance data. ATFDs may be defined and measured either on temporal granules (e.g.grouping data by day, week, month, year) or on sliding windows (e.g.a fixed-length time interval which moves over the time axis): in this regard, we propose and discuss some specific and efficient data mining techniques for ATFDs. We also developed two running prototypes and showed the feasibility of our proposal by mining two real-world clinical data sets. The clinical interest of the dependencies derived considering the psychiatry and pharmacovigilance domains confirms the soundness and the usefulness of the proposed techniques. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Eikonal Approximation in AdS/CFT From Shock Waves to Four-Point Functions

    CERN Document Server

    Cornalba, L; Costa, Miguel S; Penedones, Joao; Cornalba, Lorenzo; Costa, M S; Penedones, J; Schiappa, Ricardo

    2007-01-01

    We initiate a program to generalize the standard eikonal approximation to compute amplitudes in Anti-de Sitter spacetimes. Inspired by the shock wave derivation of the eikonal amplitude in flat space, we study the two-point function E ~ _{shock} in the presence of a shock wave in Anti-de Sitter, where O_1 is a scalar primary operator in the dual conformal field theory. At tree level in the gravitational coupling, we relate the shock two-point function E to the discontinuity across a kinematical branch cut of the conformal field theory four-point function A ~ , where O_2 creates the shock geometry in Anti-de Sitter. Finally, we extend the above results by computing E in the presence of shock waves along the horizon of Schwarzschild BTZ black holes. This work gives new tools for the study of Planckian physics in Anti-de Sitter spacetimes.

  19. Spherical Bessel transform via exponential sum approximation of spherical Bessel function

    Science.gov (United States)

    Ikeno, Hidekazu

    2018-02-01

    A new algorithm for numerical evaluation of spherical Bessel transform is proposed in this paper. In this method, the spherical Bessel function is approximately represented as an exponential sum with complex parameters. This is obtained by expressing an integral representation of spherical Bessel function in complex plane, and discretizing contour integrals along steepest descent paths and a contour path parallel to real axis using numerical quadrature rule with the double-exponential transformation. The number of terms in the expression is reduced using the modified balanced truncation method. The residual part of integrand is also expanded by exponential functions using Prony-like method. The spherical Bessel transform can be evaluated analytically on arbitrary points in half-open interval.

  20. Efficient approximation of the incomplete gamma function for use in cloud model applications

    Directory of Open Access Journals (Sweden)

    U. Blahak

    2010-07-01

    Full Text Available This paper describes an approximation to the lower incomplete gamma function γl(a,x which has been obtained by nonlinear curve fitting. It comprises a fixed number of terms and yields moderate accuracy (the absolute approximation error of the corresponding normalized incomplete gamma function P is smaller than 0.02 in the range 0.9 ≤ a ≤ 45 and x≥0. Monotonicity and asymptotic behaviour of the original incomplete gamma function is preserved.

    While providing a slight to moderate performance gain on scalar machines (depending on whether a stays the same for subsequent function evaluations or not compared to established and more accurate methods based on series- or continued fraction expansions with a variable number of terms, a big advantage over these more accurate methods is the applicability on vector CPUs. Here the fixed number of terms enables proper and efficient vectorization. The fixed number of terms might be also beneficial on massively parallel machines to avoid load imbalances, caused by a possibly vastly different number of terms in series expansions to reach convergence at different grid points. For many cloud microphysical applications, the provided moderate accuracy should be enough. However, on scalar machines and if a is the same for subsequent function evaluations, the most efficient method to evaluate incomplete gamma functions is perhaps interpolation of pre-computed regular lookup tables (most simple example: equidistant tables.

  1. A single hidden layer feedforward network with only one neuron in the hidden layer can approximate any univariate function

    OpenAIRE

    Guliyev , Namig; Ismailov , Vugar

    2016-01-01

    The possibility of approximating a continuous function on a compact subset of the real line by a feedforward single hidden layer neural network with a sigmoidal activation function has been studied in many papers. Such networks can approximate an arbitrary continuous function provided that an unlimited number of neurons in a hidden layer is permitted. In this paper, we consider constructive approximation on any finite interval of $\\mathbb{R}$ by neural networks with only one neuron in the hid...

  2. Study on Feasibility of Applying Function Approximation Moment Method to Achieve Reliability-Based Design Optimization

    International Nuclear Information System (INIS)

    Huh, Jae Sung; Kwak, Byung Man

    2011-01-01

    Robust optimization or reliability-based design optimization are some of the methodologies that are employed to take into account the uncertainties of a system at the design stage. For applying such methodologies to solve industrial problems, accurate and efficient methods for estimating statistical moments and failure probability are required, and further, the results of sensitivity analysis, which is needed for searching direction during the optimization process, should also be accurate. The aim of this study is to employ the function approximation moment method into the sensitivity analysis formulation, which is expressed as an integral form, to verify the accuracy of the sensitivity results, and to solve a typical problem of reliability-based design optimization. These results are compared with those of other moment methods, and the feasibility of the function approximation moment method is verified. The sensitivity analysis formula with integral form is the efficient formulation for evaluating sensitivity because any additional function calculation is not needed provided the failure probability or statistical moments are calculated

  3. Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals

    Science.gov (United States)

    Mejia-Rodriguez, Daniel; Trickey, S. B.

    2017-11-01

    We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual generalized Kohn-Sham treatment of mGGAs). A KEDF that has been rather successful in solid simulations proves to be inadequate for deorbitalization, but we produce other forms which, with parametrization to Kohn-Sham results (not experimental data) on a small training set, yield rather good results on standard molecular test sets when used to deorbitalize the meta-GGA made very simple, Tao-Perdew-Staroverov-Scuseria, and strongly constrained and appropriately normed functionals. We also study the difference between high-fidelity and best-performing deorbitalizations and discuss possible implications for use in ab initio molecular dynamics simulations of complicated condensed phase systems.

  4. Electromagnetic radiation damping of charges in external gravitational fields (weak field, slow motion approximation). [Harmonic coordinates, weak field slow-motion approximation, Green function

    Energy Technology Data Exchange (ETDEWEB)

    Rudolph, E [Max-Planck-Institut fuer Physik und Astrophysik, Muenchen (F.R. Germany)

    1975-01-01

    As a model for gravitational radiation damping of a planet the electromagnetic radiation damping of an extended charged body moving in an external gravitational field is calculated in harmonic coordinates using a weak field, slowing-motion approximation. Special attention is paid to the case where this gravitational field is a weak Schwarzschild field. Using Green's function methods for this purpose it is shown that in a slow-motion approximation there is a strange connection between the tail part and the sharp part: radiation reaction terms of the tail part can cancel corresponding terms of the sharp part. Due to this cancelling mechanism the lowest order electromagnetic radiation damping force in an external gravitational field in harmonic coordinates remains the flat space Abraham Lorentz force. It is demonstrated in this simplified model that a naive slow-motion approximation may easily lead to divergent higher order terms. It is shown that this difficulty does not arise up to the considered order.

  5. Fall with linear drag and Wien's displacement law: approximate solution and Lambert function

    International Nuclear Information System (INIS)

    Vial, Alexandre

    2012-01-01

    We present an approximate solution for the downward time of travel in the case of a mass falling with a linear drag force. We show how a quasi-analytical solution implying the Lambert function can be found. We also show that solving the previous problem is equivalent to the search for Wien's displacement law. These results can be of interest for undergraduate students, as they show that some transcendental equations found in physics may be solved without purely numerical methods. Moreover, as will be seen in the case of Wien's displacement law, solutions based on series expansion can be very accurate even with few terms. (paper)

  6. A Method of Approximating Expectations of Functions of Sums of Independent Random Variables

    OpenAIRE

    Klass, Michael J.

    1981-01-01

    Let $X_1, X_2, \\cdots$ be a sequence of independent random variables with $S_n = \\sum^n_{i = 1} X_i$. Fix $\\alpha > 0$. Let $\\Phi(\\cdot)$ be a continuous, strictly increasing function on $\\lbrack 0, \\infty)$ such that $\\Phi(0) = 0$ and $\\Phi(cx) \\leq c^\\alpha\\Phi(x)$ for all $x > 0$ and all $c \\geq 2$. Suppose $a$ is a real number and $J$ is a finite nonempty subset of the positive integers. In this paper we are interested in approximating $E \\max_{j \\in J} \\Phi(|a + S_j|)$. We construct a nu...

  7. Approximate Stream Function wavemaker theory for highly non-linear waves in wave flumes

    DEFF Research Database (Denmark)

    Zhang, H.W.; Schäffer, Hemming Andreas

    2007-01-01

    An approximate Stream Function wavemaker theory for highly non-linear regular waves in flumes is presented. This theory is based on an ad hoe unified wave-generation method that combines linear fully dispersive wavemaker theory and wave generation for non-linear shallow water waves. This is done...... by applying a dispersion correction to the paddle position obtained for non-linear long waves. The method is validated by a number of wave flume experiments while comparing with results of linear wavemaker theory, second-order wavemaker theory and Cnoidal wavemaker theory within its range of application....

  8. Extended Krylov subspaces approximations of matrix functions. Application to computational electromagnetics

    Energy Technology Data Exchange (ETDEWEB)

    Druskin, V.; Lee, Ping [Schlumberger-Doll Research, Ridgefield, CT (United States); Knizhnerman, L. [Central Geophysical Expedition, Moscow (Russian Federation)

    1996-12-31

    There is now a growing interest in the area of using Krylov subspace approximations to compute the actions of matrix functions. The main application of this approach is the solution of ODE systems, obtained after discretization of partial differential equations by method of lines. In the event that the cost of computing the matrix inverse is relatively inexpensive, it is sometimes attractive to solve the ODE using the extended Krylov subspaces, originated by actions of both positive and negative matrix powers. Examples of such problems can be found frequently in computational electromagnetics.

  9. Combination of Wavefunction and Density Functional Approximations for Describing Electronic Correlation

    Science.gov (United States)

    Garza, Alejandro J.

    Perhaps the most important approximations to the electronic structure problem in quantum chemistry are those based on coupled cluster and density functional theories. Coupled cluster theory has been called the ``gold standard'' of quantum chemistry due to the high accuracy that it achieves for weakly correlated systems. Kohn-Sham density functionals based on semilocal approximations are, without a doubt, the most widely used methods in chemistry and material science because of their high accuracy/cost ratio. The root of the success of coupled cluster and density functionals is their ability to efficiently describe the dynamic part of the electron correlation. However, both traditional coupled cluster and density functional approximations may fail catastrophically when substantial static correlation is present. This severely limits the applicability of these methods to a plethora of important chemical and physical problems such as, e.g., the description of bond breaking, transition states, transition metal-, lanthanide- and actinide-containing compounds, and superconductivity. In an attempt to tackle this problem, nonstandard (single-reference) coupled cluster-based techniques that aim to describe static correlation have been recently developed: pair coupled cluster doubles (pCCD) and singlet-paired coupled cluster doubles (CCD0). The ability to describe static correlation in pCCD and CCD0 comes, however, at the expense of important amounts of dynamic correlation so that the high accuracy of standard coupled cluster becomes unattainable. Thus, the reliable and efficient description of static and dynamic correlation in a simultaneous manner remains an open problem for quantum chemistry and many-body theory in general. In this thesis, different ways to combine pCCD and CCD0 with density functionals in order to describe static and dynamic correlation simultaneously (and efficiently) are explored. The combination of wavefunction and density functional methods has a long

  10. Impaired neural networks for approximate calculation in dyscalculic children: a functional MRI study

    Directory of Open Access Journals (Sweden)

    Dosch Mengia

    2006-09-01

    Full Text Available Abstract Background Developmental dyscalculia (DD is a specific learning disability affecting the acquisition of mathematical skills in children with otherwise normal general intelligence. The goal of the present study was to examine cerebral mechanisms underlying DD. Methods Eighteen children with DD aged 11.2 ± 1.3 years and twenty age-matched typically achieving schoolchildren were investigated using functional magnetic resonance imaging (fMRI during trials testing approximate and exact mathematical calculation, as well as magnitude comparison. Results Children with DD showed greater inter-individual variability and had weaker activation in almost the entire neuronal network for approximate calculation including the intraparietal sulcus, and the middle and inferior frontal gyrus of both hemispheres. In particular, the left intraparietal sulcus, the left inferior frontal gyrus and the right middle frontal gyrus seem to play crucial roles in correct approximate calculation, since brain activation correlated with accuracy rate in these regions. In contrast, no differences between groups could be found for exact calculation and magnitude comparison. In general, fMRI revealed similar parietal and prefrontal activation patterns in DD children compared to controls for all conditions. Conclusion In conclusion, there is evidence for a deficient recruitment of neural resources in children with DD when processing analog magnitudes of numbers.

  11. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

    Science.gov (United States)

    Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

    2017-09-01

    High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root

  12. Parameterized approximation of lacunarity functions derived from airborne laser scanning point clouds of forested areas

    Science.gov (United States)

    Székely, Balázs; Kania, Adam; Varga, Katalin; Heilmeier, Hermann

    2017-04-01

    Lacunarity, a measure of the spatial distribution of the empty space is found to be a useful descriptive quantity of the forest structure. Its calculation, based on laser-scanned point clouds, results in a four-dimensional data set. The evaluation of results needs sophisticated tools and visualization techniques. To simplify the evaluation, it is straightforward to use approximation functions fitted to the results. The lacunarity function L(r), being a measure of scale-independent structural properties, has a power-law character. Previous studies showed that log(log(L(r))) transformation is suitable for analysis of spatial patterns. Accordingly, transformed lacunarity functions can be approximated by appropriate functions either in the original or in the transformed domain. As input data we have used a number of laser-scanned point clouds of various forests. The lacunarity distribution has been calculated along a regular horizontal grid at various (relative) elevations. The lacunarity data cube then has been logarithm-transformed and the resulting values became the input of parameter estimation at each point (point of interest, POI). This way at each POI a parameter set is generated that is suitable for spatial analysis. The expectation is that the horizontal variation and vertical layering of the vegetation can be characterized by this procedure. The results show that the transformed L(r) functions can be typically approximated by exponentials individually, and the residual values remain low in most cases. However, (1) in most cases the residuals may vary considerably, and (2) neighbouring POIs often give rather differing estimates both in horizontal and in vertical directions, of them the vertical variation seems to be more characteristic. In the vertical sense, the distribution of estimates shows abrupt changes at places, presumably related to the vertical structure of the forest. In low relief areas horizontal similarity is more typical, in higher relief areas

  13. Aft-body loading function for penetrators based on the spherical cavity-expansion approximation.

    Energy Technology Data Exchange (ETDEWEB)

    Longcope, Donald B., Jr.; Warren, Thomas Lynn; Duong, Henry

    2009-12-01

    In this paper we develop an aft-body loading function for penetration simulations that is based on the spherical cavity-expansion approximation. This loading function assumes that there is a preexisting cavity of radius a{sub o} before the expansion occurs. This causes the radial stress on the cavity surface to be less than what is obtained if the cavity is opened from a zero initial radius. This in turn causes less resistance on the aft body as it penetrates the target which allows for greater rotation of the penetrator. Results from simulations are compared with experimental results for oblique penetration into a concrete target with an unconfined compressive strength of 23 MPa.

  14. Random phase approximations for the screening function in high Tc superconductors

    International Nuclear Information System (INIS)

    Lopez-Aguilar, F.; Costa-Quintana, J.; Sanchez, A.; Puig, T.; Aurell, M.T.; Martinez, L.M.; Munoz, J.S.

    1990-01-01

    This paper reports on the electronic transferences from the CuO 2 sheets toward the CuO 3 linear chain, which locate electrons in the orbitals p y /p z of O4/O1 and d z 2 -y 2 of Cu1, and holes in the orbitals d x 2 -y 2 - P z /p y of Cu2 - P2/O3. These holes states present large interatomic overlapping. In this paper, we determine the screening function within the random phase approximation applied to the high-T c superconductors. This screening function is vanishing for determined values of the frequency which correspond to renormalized plasmon frequencies. These frequencies depends on the band parameters and their knowledge is essential for determining the self energy. This self energy is deduced and it contain independent terms for each of the channels for the localization

  15. Analytic number theory, approximation theory, and special functions in honor of Hari M. Srivastava

    CERN Document Server

    Rassias, Michael

    2014-01-01

    This book, in honor of Hari M. Srivastava, discusses essential developments in mathematical research in a variety of problems. It contains thirty-five articles, written by eminent scientists from the international mathematical community, including both research and survey works. Subjects covered include analytic number theory, combinatorics, special sequences of numbers and polynomials, analytic inequalities and applications, approximation of functions and quadratures, orthogonality, and special and complex functions. The mathematical results and open problems discussed in this book are presented in a simple and self-contained manner. The book contains an overview of old and new results, methods, and theories toward the solution of longstanding problems in a wide scientific field, as well as new results in rapidly progressing areas of research. The book will be useful for researchers and graduate students in the fields of mathematics, physics, and other computational and applied sciences.

  16. Global Approximations to Cost and Production Functions using Artificial Neural Networks

    Directory of Open Access Journals (Sweden)

    Efthymios G. Tsionas

    2009-06-01

    Full Text Available The estimation of cost and production functions in economics relies on standard specifications which are less than satisfactory in numerous situations. However, instead of fitting the data with a pre-specified model, Artificial Neural Networks (ANNs let the data itself serve as evidence to support the modelrs estimation of the underlying process. In this context, the proposed approach combines the strengths of economics, statistics and machine learning research and the paper proposes a global approximation to arbitrary cost and production functions, respectively, given by ANNs. Suggestions on implementation are proposed and empirical application relies on standard techniques. All relevant measures such as Returns to Scale (RTS and Total Factor Productivity (TFP may be computed routinely.

  17. Single image super-resolution based on approximated Heaviside functions and iterative refinement

    Science.gov (United States)

    Wang, Xin-Yu; Huang, Ting-Zhu; Deng, Liang-Jian

    2018-01-01

    One method of solving the single-image super-resolution problem is to use Heaviside functions. This has been done previously by making a binary classification of image components as “smooth” and “non-smooth”, describing these with approximated Heaviside functions (AHFs), and iteration including l1 regularization. We now introduce a new method in which the binary classification of image components is extended to different degrees of smoothness and non-smoothness, these components being represented by various classes of AHFs. Taking into account the sparsity of the non-smooth components, their coefficients are l1 regularized. In addition, to pick up more image details, the new method uses an iterative refinement for the residuals between the original low-resolution input and the downsampled resulting image. Experimental results showed that the new method is superior to the original AHF method and to four other published methods. PMID:29329298

  18. Multiple kernel learning using single stage function approximation for binary classification problems

    Science.gov (United States)

    Shiju, S.; Sumitra, S.

    2017-12-01

    In this paper, the multiple kernel learning (MKL) is formulated as a supervised classification problem. We dealt with binary classification data and hence the data modelling problem involves the computation of two decision boundaries of which one related with that of kernel learning and the other with that of input data. In our approach, they are found with the aid of a single cost function by constructing a global reproducing kernel Hilbert space (RKHS) as the direct sum of the RKHSs corresponding to the decision boundaries of kernel learning and input data and searching that function from the global RKHS, which can be represented as the direct sum of the decision boundaries under consideration. In our experimental analysis, the proposed model had shown superior performance in comparison with that of existing two stage function approximation formulation of MKL, where the decision functions of kernel learning and input data are found separately using two different cost functions. This is due to the fact that single stage representation helps the knowledge transfer between the computation procedures for finding the decision boundaries of kernel learning and input data, which inturn boosts the generalisation capacity of the model.

  19. Efficient second order Algorithms for Function Approximation with Neural Networks. Application to Sextic Potentials

    International Nuclear Information System (INIS)

    Gougam, L.A.; Taibi, H.; Chikhi, A.; Mekideche-Chafa, F.

    2009-01-01

    The problem of determining the analytical description for a set of data arises in numerous sciences and applications and can be referred to as data modeling or system identification. Neural networks are a convenient means of representation because they are known to be universal approximates that can learn data. The desired task is usually obtained by a learning procedure which consists in adjusting the s ynaptic weights . For this purpose, many learning algorithms have been proposed to update these weights. The convergence for these learning algorithms is a crucial criterion for neural networks to be useful in different applications. The aim of the present contribution is to use a training algorithm for feed forward wavelet networks used for function approximation. The training is based on the minimization of the least-square cost function. The minimization is performed by iterative second order gradient-based methods. We make use of the Levenberg-Marquardt algorithm to train the architecture of the chosen network and, then, the training procedure starts with a simple gradient method which is followed by a BFGS (Broyden, Fletcher, Glodfarb et Shanno) algorithm. The performances of the two algorithms are then compared. Our method is then applied to determine the energy of the ground state associated to a sextic potential. In fact, the Schrodinger equation does not always admit an exact solution and one has, generally, to solve it numerically. To this end, the sextic potential is, firstly, approximated with the above outlined wavelet network and, secondly, implemented into a numerical scheme. Our results are in good agreement with the ones found in the literature.

  20. Rigorous approximation of stationary measures and convergence to equilibrium for iterated function systems

    International Nuclear Information System (INIS)

    Galatolo, Stefano; Monge, Maurizio; Nisoli, Isaia

    2016-01-01

    We study the problem of the rigorous computation of the stationary measure and of the rate of convergence to equilibrium of an iterated function system described by a stochastic mixture of two or more dynamical systems that are either all uniformly expanding on the interval, either all contracting. In the expanding case, the associated transfer operators satisfy a Lasota–Yorke inequality, we show how to compute a rigorous approximations of the stationary measure in the L "1 norm and an estimate for the rate of convergence. The rigorous computation requires a computer-aided proof of the contraction of the transfer operators for the maps, and we show that this property propagates to the transfer operators of the IFS. In the contracting case we perform a rigorous approximation of the stationary measure in the Wasserstein–Kantorovich distance and rate of convergence, using the same functional analytic approach. We show that a finite computation can produce a realistic computation of all contraction rates for the whole parameter space. We conclude with a description of the implementation and numerical experiments. (paper)

  1. Piece-wise quadratic approximations of arbitrary error functions for fast and robust machine learning.

    Science.gov (United States)

    Gorban, A N; Mirkes, E M; Zinovyev, A

    2016-12-01

    Most of machine learning approaches have stemmed from the application of minimizing the mean squared distance principle, based on the computationally efficient quadratic optimization methods. However, when faced with high-dimensional and noisy data, the quadratic error functionals demonstrated many weaknesses including high sensitivity to contaminating factors and dimensionality curse. Therefore, a lot of recent applications in machine learning exploited properties of non-quadratic error functionals based on L 1 norm or even sub-linear potentials corresponding to quasinorms L p (0application of min-plus algebra. The approach can be applied in most of existing machine learning methods, including methods of data approximation and regularized and sparse regression, leading to the improvement in the computational cost/accuracy trade-off. We demonstrate that on synthetic and real-life datasets PQSQ-based machine learning methods achieve orders of magnitude faster computational performance than the corresponding state-of-the-art methods, having similar or better approximation accuracy. Copyright © 2016 Elsevier Ltd. All rights reserved.

  2. Perturbed invariant subspaces and approximate generalized functional variable separation solution for nonlinear diffusion-convection equations with weak source

    Science.gov (United States)

    Xia, Ya-Rong; Zhang, Shun-Li; Xin, Xiang-Peng

    2018-03-01

    In this paper, we propose the concept of the perturbed invariant subspaces (PISs), and study the approximate generalized functional variable separation solution for the nonlinear diffusion-convection equation with weak source by the approximate generalized conditional symmetries (AGCSs) related to the PISs. Complete classification of the perturbed equations which admit the approximate generalized functional separable solutions (AGFSSs) is obtained. As a consequence, some AGFSSs to the resulting equations are explicitly constructed by way of examples.

  3. Legendre-tau approximation for functional differential equations. Part 2: The linear quadratic optimal control problem

    Science.gov (United States)

    Ito, K.; Teglas, R.

    1984-01-01

    The numerical scheme based on the Legendre-tau approximation is proposed to approximate the feedback solution to the linear quadratic optimal control problem for hereditary differential systems. The convergence property is established using Trotter ideas. The method yields very good approximations at low orders and provides an approximation technique for computing closed-loop eigenvalues of the feedback system. A comparison with existing methods (based on averaging and spline approximations) is made.

  4. Integration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functions

    KAUST Repository

    Bisetti, Fabrizio

    2012-06-01

    Recent trends in hydrocarbon fuel research indicate that the number of species and reactions in chemical kinetic mechanisms is rapidly increasing in an effort to provide predictive capabilities for fuels of practical interest. In order to cope with the computational cost associated with the time integration of stiff, large chemical systems, a novel approach is proposed. The approach combines an exponential integrator and Krylov subspace approximations to the exponential function of the Jacobian matrix. The components of the approach are described in detail and applied to the ignition of stoichiometric methane-air and iso-octane-air mixtures, here described by two widely adopted chemical kinetic mechanisms. The approach is found to be robust even at relatively large time steps and the global error displays a nominal third-order convergence. The performance of the approach is improved by utilising an adaptive algorithm for the selection of the Krylov subspace size, which guarantees an approximation to the matrix exponential within user-defined error tolerance. The Krylov projection of the Jacobian matrix onto a low-dimensional space is interpreted as a local model reduction with a well-defined error control strategy. Finally, the performance of the approach is discussed with regard to the optimal selection of the parameters governing the accuracy of its individual components. © 2012 Copyright Taylor and Francis Group, LLC.

  5. On function classes related pertaining to strong approximation of double Fourier series

    Science.gov (United States)

    Baituyakova, Zhuldyz

    2015-09-01

    The investigation of embedding of function classes began a long time ago. After Alexits [1], Leindler [2], and Gogoladze[3] investigated estimates of strong approximation by Fourier series in 1965, G. Freud[4] raised the corresponding saturation problem in 1969. The list of the authors dealing with embedding problems partly is also very long. It suffices to mention some names: V. G. Krotov, W. Lenski, S. M. Mazhar, J. Nemeth, E. M. Nikisin, K. I. Oskolkov, G. Sunouchi, J. Szabados, R. Taberski and V. Totik. Study on this topic has since been carried on over a decade, but it seems that most of the results obtained are limited to the case of one dimension. In this paper, embedding results are considered which arise in the strong approximation by double Fourier series. We prove theorem on the interrelation between the classes Wr1,r2HS,M ω and H(λ, p, r1, r2, ω(δ1, δ2)), in the one-dimensional case proved by L. Leindler.

  6. Analytical approaches to the determination of spin-dependent parton distribution functions at NNLO approximation

    Science.gov (United States)

    Salajegheh, Maral; Nejad, S. Mohammad Moosavi; Khanpour, Hamzeh; Tehrani, S. Atashbar

    2018-05-01

    In this paper, we present SMKA18 analysis, which is a first attempt to extract the set of next-to-next-leading-order (NNLO) spin-dependent parton distribution functions (spin-dependent PDFs) and their uncertainties determined through the Laplace transform technique and Jacobi polynomial approach. Using the Laplace transformations, we present an analytical solution for the spin-dependent Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution equations at NNLO approximation. The results are extracted using a wide range of proton g1p(x ,Q2) , neutron g1n(x ,Q2) , and deuteron g1d(x ,Q2) spin-dependent structure functions data set including the most recent high-precision measurements from COMPASS16 experiments at CERN, which are playing an increasingly important role in global spin-dependent fits. The careful estimations of uncertainties have been done using the standard Hessian error propagation. We will compare our results with the available spin-dependent inclusive deep inelastic scattering data set and other results for the spin-dependent PDFs in literature. The results obtained for the spin-dependent PDFs as well as spin-dependent structure functions are clearly explained both in the small and large values of x .

  7. Quantum wave packet dynamics with trajectories: Implementation with distributed approximating functionals

    International Nuclear Information System (INIS)

    Wyatt, Robert E.; Kouri, Donald J.; Hoffman, David K.

    2000-01-01

    The quantum trajectory method (QTM) was recently developed to solve the hydrodynamic equations of motion in the Lagrangian, moving-with-the-fluid, picture. In this approach, trajectories are integrated for N fluid elements (particles) moving under the influence of both the force from the potential surface and from the quantum potential. In this study, distributed approximating functionals (DAFs) are used on a uniform grid to compute the necessary derivatives in the equations of motion. Transformations between the physical grid where the particle coordinates are defined and the uniform grid are handled through a Jacobian, which is also computed using DAFs. A difficult problem associated with computing derivatives on finite grids is the edge problem. This is handled effectively by using DAFs within a least squares approach to extrapolate from the known function region into the neighboring regions. The QTM-DAF is then applied to wave packet transmission through a one-dimensional Eckart potential. Emphasis is placed upon computation of the transmitted density and wave function. A problem that develops when part of the wave packet reflects back into the reactant region is avoided in this study by introducing a potential ramp to sweep the reflected particles away from the barrier region. (c) 2000 American Institute of Physics

  8. Nonlinear oligopolistic game with isoelastic demand function: Rationality and local monopolistic approximation

    International Nuclear Information System (INIS)

    Askar, S.S.; Alnowibet, K.

    2016-01-01

    Isoelastic demand function have been used in literature to study the dynamic features of systems constructed based on economic market structure. In this paper, we adopt the so-called Cobb–Douglas production function and study its impact on the steady state of an oligopolistic game that consists of four oligopolistic competitors or firms. Briefly, the paper handles three different scenarios. The first scenario introduces four oligopolistic firms who plays rational against each other in market. The firms use the myopic mechanism (or bounded rational) to update their production in the next time unit. The steady state of the obtained system in this scenario, which is the Nash equilibrium, is unique and its characteristics are investigated. Based on a local monopolistic approximation (LMA) strategy, one competitor prefers to play against the three rational firms and this is illustrated in the second scenario. The last scenario discusses the case when three competitors use the LMA strategy against a rational one. For all scenarios discrete dynamical systems are used to describe the game introduced in all scenarios. The stability analysis of the Nash equilibrium is investigated analytically and some numerical simulations are used to confirm the obtained analytical results.

  9. A point-value enhanced finite volume method based on approximate delta functions

    Science.gov (United States)

    Xuan, Li-Jun; Majdalani, Joseph

    2018-02-01

    We revisit the concept of an approximate delta function (ADF), introduced by Huynh (2011) [1], in the form of a finite-order polynomial that holds identical integral properties to the Dirac delta function when used in conjunction with a finite-order polynomial integrand over a finite domain. We show that the use of generic ADF polynomials can be effective at recovering and generalizing several high-order methods, including Taylor-based and nodal-based Discontinuous Galerkin methods, as well as the Correction Procedure via Reconstruction. Based on the ADF concept, we then proceed to formulate a Point-value enhanced Finite Volume (PFV) method, which stores and updates the cell-averaged values inside each element as well as the unknown quantities and, if needed, their derivatives on nodal points. The sharing of nodal information with surrounding elements saves the number of degrees of freedom compared to other compact methods at the same order. To ensure conservation, cell-averaged values are updated using an identical approach to that adopted in the finite volume method. Here, the updating of nodal values and their derivatives is achieved through an ADF concept that leverages all of the elements within the domain of integration that share the same nodal point. The resulting scheme is shown to be very stable at successively increasing orders. Both accuracy and stability of the PFV method are verified using a Fourier analysis and through applications to the linear wave and nonlinear Burgers' equations in one-dimensional space.

  10. Towards the Accuracy of Cybernetic Strategy Planning Models: Causal Proof and Function Approximation

    Directory of Open Access Journals (Sweden)

    Christian A. Hillbrand

    2003-04-01

    Full Text Available All kind of strategic tasks within an enterprise require a deep understanding of its critical key success factors and their interrelations as well as an in-depth analysis of relevant environmental influences. Due to the openness of the underlying system, there seems to be an indefinite number of unknown variables influencing strategic goals. Cybernetic or systemic planning techniques try to overcome this intricacy by modeling the most important cause-and-effect relations within such a system. Although it seems to be obvious that there are specific influences between business variables, it is mostly impossible to identify the functional dependencies underlying such relations. Hence simulation or evaluation techniques based on such hypothetically assumed models deliver inaccurate results or fail completely. This paper addresses the need for accurate strategy planning models and proposes an approach to prove their cause-andeffect relations by empirical evidence. Based on this foundation an approach for the approximation of the underlying cause-andeffect function by the means of Artificial Neural Networks is developed.

  11. General theory for calculating disorder-averaged Green's function correlators within the coherent potential approximation

    Science.gov (United States)

    Zhou, Chenyi; Guo, Hong

    2017-01-01

    We report a diagrammatic method to solve the general problem of calculating configurationally averaged Green's function correlators that appear in quantum transport theory for nanostructures containing disorder. The theory treats both equilibrium and nonequilibrium quantum statistics on an equal footing. Since random impurity scattering is a problem that cannot be solved exactly in a perturbative approach, we combine our diagrammatic method with the coherent potential approximation (CPA) so that a reliable closed-form solution can be obtained. Our theory not only ensures the internal consistency of the diagrams derived at different levels of the correlators but also satisfies a set of Ward-like identities that corroborate the conserving consistency of transport calculations within the formalism. The theory is applied to calculate the quantum transport properties such as average ac conductance and transmission moments of a disordered tight-binding model, and results are numerically verified to high precision by comparing to the exact solutions obtained from enumerating all possible disorder configurations. Our formalism can be employed to predict transport properties of a wide variety of physical systems where disorder scattering is important.

  12. Leak Isolation in Pressurized Pipelines using an Interpolation Function to approximate the Fitting Losses

    Science.gov (United States)

    Badillo-Olvera, A.; Begovich, O.; Peréz-González, A.

    2017-01-01

    The present paper is motivated by the purpose of detection and isolation of a single leak considering the Fault Model Approach (FMA) focused on pipelines with changes in their geometry. These changes generate a different pressure drop that those produced by the friction, this phenomenon is a common scenario in real pipeline systems. The problem arises, since the dynamical model of the fluid in a pipeline only considers straight geometries without fittings. In order to address this situation, several papers work with a virtual model of a pipeline that generates a equivalent straight length, thus, friction produced by the fittings is taking into account. However, when this method is applied, the leak is isolated in a virtual length, which for practical reasons does not represent a complete solution. This research proposes as a solution to the problem of leak isolation in a virtual length, the use of a polynomial interpolation function in order to approximate the conversion of the virtual position to a real-coordinates value. Experimental results in a real prototype are shown, concluding that the proposed methodology has a good performance.

  13. An Algorithm Computing the Local $b$ Function by an Approximate Division Algorithm in $\\hat{\\mathcal{D}}$

    OpenAIRE

    Nakayama, Hiromasa

    2006-01-01

    We give an algorithm to compute the local $b$ function. In this algorithm, we use the Mora division algorithm in the ring of differential operators and an approximate division algorithm in the ring of differential operators with power series coefficient.

  14. Differential analysis of matrix convex functions II

    DEFF Research Database (Denmark)

    Hansen, Frank; Tomiyama, Jun

    2009-01-01

    We continue the analysis in [F. Hansen, and J. Tomiyama, Differential analysis of matrix convex functions. Linear Algebra Appl., 420:102--116, 2007] of matrix convex functions of a fixed order defined in a real interval by differential methods as opposed to the characterization in terms of divided...

  15. Evaluation of dentoskeletal effects of Farmand functional appliance (Fa II) on class II malocclusion

    OpenAIRE

    Yassaei S.; Aghili H.; Razeghi D.

    2007-01-01

    Background and Aim: Functional appliances refer to a variety of removable or fixed appliances designed to alter the mandibular position both sagitally and vertically, resulting in orthodontic and orthopedic changes. Despite the long history of functional appliances, there is still much controversy related to their effectiveness and mode of action. The aim of this study was to evaluate dental and skeletal effects of Fa II in patients with class II malocclusion due to mandibular deficiency.Mate...

  16. New approximations for the Doppler broadening function applied to the calculation of resonance self-shielding factors

    International Nuclear Information System (INIS)

    Palma, Daniel A.; Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C.

    2008-01-01

    The activation technique allows much more precise measurements of neutron intensity, relative or absolute. The technique requires the knowledge of the Doppler broadening function ψ(x,ξ) to determine the resonance self-shielding factors in the epithermal range G epi (τ,ξ). Two new analytical approximations for the Doppler broadening function ψ(x,ξ) are proposed. The approximations proposed are compared with other methods found in literature for the calculation of the ψ(x,ξ) function, that is, the 4-pole Pade method and the Frobenius method, when applied to the calculation of G epi (τ,ξ). The results obtained provided satisfactory accuracy. (authors)

  17. Selective Functionalization of Carbon Nanotubes: Part II

    Science.gov (United States)

    Meyyappan, Meyya; Khare, Bishun

    2010-01-01

    An alternative method of low-temperature plasma functionalization of carbon nanotubes provides for the simultaneous attachment of molecular groups of multiple (typically two or three) different species or different mixtures of species to carbon nanotubes at different locations within the same apparatus. This method is based on similar principles, and involves the use of mostly the same basic apparatus, as those of the methods described in "Low-Temperature Plasma Functionalization of Carbon Nanotubes" (ARC-14661-1), NASA Tech Briefs, Vol. 28, No. 5 (May 2004), page 45. The figure schematically depicts the basic apparatus used in the aforementioned method, with emphasis on features that distinguish the present alternative method from the other. In this method, one exploits the fact that the composition of the deposition plasma changes as the plasma flows from its source in the precursor chamber toward the nanotubes in the target chamber. As a result, carbon nanotubes mounted in the target chamber at different flow distances (d1, d2, d3 . . .) from the precursor chamber become functionalized with different species or different mixtures of species. In one series of experiments to demonstrate this method, N2 was used as the precursor gas. After the functionalization process, the carbon nanotubes from three different positions in the target chamber were examined by Fourier-transform infrared spectroscopy to identify the molecular groups that had become attached. On carbon nanotubes from d1 = 1 cm, the attached molecular groups were found to be predominantly C-N and C=N. On carbon nanotubes from d2 = 2.5 cm, the attached molecular groups were found to be predominantly C-(NH)2 and/or C=NH2. (The H2 was believed to originate as residual hydrogen present in the nanotubes.) On carbon nanotubes from d3 = 7 cm no functionalization could be detected - perhaps, it was conjectured, because this distance is downstream of the plasma source, all of the free ions and free radicals of

  18. The use of approximation formulae in calculations of acid-base equilibria-II: salts of mono- and diprotic acids.

    Science.gov (United States)

    Narasaki, H

    1980-02-01

    The pH of solutions of salts of mono- and diprotic acids is calculated by use of approximation formulae and the theoretically exact equations. The regions for useful application of the approximation formulae (error monoprotic acids, areas are symmetrically equal to those of the acids. For salts of diprotic acids the ranges generally depend on K(2)/K(1).

  19. The next-next-to-leading QCD approximation for non-singlet moments of deep inelastic structure functions

    Energy Technology Data Exchange (ETDEWEB)

    Larin, S.A.; Ritbergen, T. van; Vermaseren, J.A.M.

    1993-12-01

    We obtain the analytic next-next-to-leading perturbative QCD corrections in the leading twist approximation for the moments N = 2, 4, 6, 8 of the non-singlet deep inelastic structure functions F{sub 2} and F{sub L}. We calculate the three-loop anomalous dimensions of the corresponding non-singlet operators and the three-loop coefficient functions of the structure function F{sub L}. (orig.).

  20. The next-next-to-leading QCD approximation for non-singlet moments of deep inelastic structure functions

    International Nuclear Information System (INIS)

    Larin, S.A.; Ritbergen, T. van; Vermaseren, J.A.M.

    1993-12-01

    We obtain the analytic next-next-to-leading perturbative QCD corrections in the leading twist approximation for the moments N = 2, 4, 6, 8 of the non-singlet deep inelastic structure functions F 2 and F L . We calculate the three-loop anomalous dimensions of the corresponding non-singlet operators and the three-loop coefficient functions of the structure function F L . (orig.)

  1. LMI-based stability analysis of fuzzy-model-based control systems using approximated polynomial membership functions.

    Science.gov (United States)

    Narimani, Mohammand; Lam, H K; Dilmaghani, R; Wolfe, Charles

    2011-06-01

    Relaxed linear-matrix-inequality-based stability conditions for fuzzy-model-based control systems with imperfect premise matching are proposed. First, the derivative of the Lyapunov function, containing the product terms of the fuzzy model and fuzzy controller membership functions, is derived. Then, in the partitioned operating domain of the membership functions, the relations between the state variables and the mentioned product terms are represented by approximated polynomials in each subregion. Next, the stability conditions containing the information of all subsystems and the approximated polynomials are derived. In addition, the concept of the S-procedure is utilized to release the conservativeness caused by considering the whole operating region for approximated polynomials. It is shown that the well-known stability conditions can be special cases of the proposed stability conditions. Simulation examples are given to illustrate the validity of the proposed approach.

  2. Approximation algorithms for facility location problems with a special class of subadditive cost functions

    NARCIS (Netherlands)

    Gabor, A.F.; Ommeren, van J.C.W.

    2006-01-01

    In this article we focus on approximation algorithms for facility location problems with subadditive costs. As examples of such problems, we present three facility location problems with stochastic demand and exponential servers, respectively inventory. We present a (1+e,1)-reduction of the facility

  3. Approximation algorithms for facility location problems with a special class of subadditive cost functions

    NARCIS (Netherlands)

    Gabor, Adriana F.; van Ommeren, Jan C.W.

    2006-01-01

    In this article we focus on approximation algorithms for facility location problems with subadditive costs. As examples of such problems, we present three facility location problems with stochastic demand and exponential servers, respectively inventory. We present a $(1+\\varepsilon, 1)$-reduction of

  4. Approximation algorithms for facility location problems with discrete subadditive cost functions

    NARCIS (Netherlands)

    Gabor, A.F.; van Ommeren, Jan C.W.

    2005-01-01

    In this article we focus on approximation algorithms for facility location problems with subadditive costs. As examples of such problems, we present two facility location problems with stochastic demand and exponential servers, respectively inventory. We present a $(1+\\epsilon,1)$- reduction of the

  5. Handling data redundancy in helical cone beam reconstruction with a cone-angle-based window function and its asymptotic approximation

    International Nuclear Information System (INIS)

    Tang Xiangyang; Hsieh Jiang

    2007-01-01

    A cone-angle-based window function is defined in this manuscript for image reconstruction using helical cone beam filtered backprojection (CB-FBP) algorithms. Rather than defining the window boundaries in a two-dimensional detector acquiring projection data for computed tomographic imaging, the cone-angle-based window function deals with data redundancy by selecting rays with the smallest cone angle relative to the reconstruction plane. To be computationally efficient, an asymptotic approximation of the cone-angle-based window function is also given and analyzed in this paper. The benefit of using such an asymptotic approximation also includes the avoidance of functional discontinuities that cause artifacts in reconstructed tomographic images. The cone-angle-based window function and its asymptotic approximation provide a way, equivalent to the Tam-Danielsson-window, for helical CB-FBP reconstruction algorithms to deal with data redundancy, regardless of where the helical pitch is constant or dynamically variable during a scan. By taking the cone-parallel geometry as an example, a computer simulation study is conducted to evaluate the proposed window function and its asymptotic approximation for helical CB-FBP reconstruction algorithm to handle data redundancy. The computer simulated Forbild head and thorax phantoms are utilized in the performance evaluation, showing that the proposed cone-angle-based window function and its asymptotic approximation can deal with data redundancy very well in cone beam image reconstruction from projection data acquired along helical source trajectories. Moreover, a numerical study carried out in this paper reveals that the proposed cone-angle-based window function is actually equivalent to the Tam-Danielsson-window, and rigorous mathematical proofs are being investigated

  6. Approximation of the Doppler broadening function by Frobenius method; Aproximacao da funcao de alargamento doppler atraves do metodo de Frobenius

    Energy Technology Data Exchange (ETDEWEB)

    Palma, Daniel A.P. [Centro Federal de Educacao Tecnologica de Quimica de Nilopolis/RJ (CEFET), RJ (Brazil)]. E-mail: dpalma@cefeteq.br; Martinez, Aquilino S.; Silva, Fernando C. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia. Programa de Engenharia Nuclear]. E-mail: aquilino@lmp.ufrj.br; fernando@lmn.con.ufrj.br

    2005-07-01

    An analytical approximation of the Doppler broadening function {psi}(x,{xi}) is proposed. This approximation is based on the solution of the differential equation for {psi}(x,{xi}) using the methods of Frobenius and the parameters variation. The analytical form derived for {psi}(x,{xi}) in terms of elementary functions is very simple and precise. It can be useful for applications related to the treatment of nuclear resonances mainly for the calculations of multigroup parameters and self-protection factors of the resonances, being the last used to correct microscopic cross-sections measurements by the activation technique. (author)

  7. Density functional formulation of the random-phase approximation for inhomogeneous fluids: Application to the Gaussian core and Coulomb particles.

    Science.gov (United States)

    Frydel, Derek; Ma, Manman

    2016-06-01

    Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, h_{λ}(r,r^{'}), in which interactions λu(r,r^{'}) are gradually switched on as λ changes from 0 to 1. The function h_{λ}(r,r^{'}) is then obtained from the inhomogeneous Ornstein-Zernike equation and the two equations constitute a general liquid-state framework for treating inhomogeneous fluids. The two equations do not yet constitute a closed set. In the present work we use the closure c_{λ}(r,r^{'})≈-λβu(r,r^{'}), known as the random-phase approximation (RPA). We demonstrate that the RPA is identical with the variational Gaussian approximation derived within the field-theoretical framework, originally derived and used for charged particles. We apply our generalized RPA approximation to the Gaussian core model and Coulomb charges.

  8. Angiotensin II inhibits cortical cholinergic function: Implications for cognition

    International Nuclear Information System (INIS)

    Barnes, J.M.; Barnes, N.M.; Costall, B.; Horovitz, Z.P.; Ironside, J.W.; Naylor, R.J.; Williams, T.J.

    1990-01-01

    In the present studies we have shown that angiotensin II (AT II), in a concentration-dependent manner in rat tissue (10(-9)-10(-5) M) or at a single concentration in human tissue (10(-6) M), can inhibit potassium-stimulated release of [3H]acetylcholine ( [3H]Ach) from slices of rat entorhinal cortex and human temporal cortex preloaded with [3H]choline for the biochemical analyses. The inhibitory effects of AT II (10(-6) M) were antagonised by the specific AT II receptor antagonist [1-sarcosine, 8-threonine]AT II in a concentration-dependent manner in rat tissue (10(-11)-10(-8) M) and at the single concentration employed in the human studies (10(-7) M). Also demonstrated were other components of the angiotensin system in the human temporal cortex; ACE activity was present (1.03 nmol min-1 mg-1 protein), as were AT II recognition sites (Bmax = 8.6 fmol mg-1 protein). It is hypothesised that the potential cognitive enhancing properties of ACE inhibitors may reflect their action to prevent the formation of AT II and so remove an inhibitory modulator of cholinergic function

  9. Approximate rational Jacobi elliptic function solutions of the fractional differential equations via the enhanced Adomian decomposition method

    International Nuclear Information System (INIS)

    Song Lina; Wang Weiguo

    2010-01-01

    In this Letter, an enhanced Adomian decomposition method which introduces the h-curve of the homotopy analysis method into the standard Adomian decomposition method is proposed. Some examples prove that this method can derive successfully approximate rational Jacobi elliptic function solutions of the fractional differential equations.

  10. An analytical expression for the non-singlet structure functions at small χ in the double logarithmic approximation

    International Nuclear Information System (INIS)

    Lublinsky, M.

    2004-01-01

    A simple analytic expression for the non-singlet structure function fns is given. The expression is derived from the result of B. I. Ermolaev et al. (1996) obtained by low x resummation of the quark ladder diagrams in the double logarithmic approximation of perturbative QCD. (orig.)

  11. An adaptive meshfree method for phase-field models of biomembranes. Part I: Approximation with maximum-entropy basis functions

    OpenAIRE

    Rosolen, A.; Peco, C.; Arroyo, M.

    2013-01-01

    We present an adaptive meshfree method to approximate phase-field models of biomembranes. In such models, the Helfrich curvature elastic energy, the surface area, and the enclosed volume of a vesicle are written as functionals of a continuous phase-field, which describes the interface in a smeared manner. Such functionals involve up to second-order spatial derivatives of the phase-field, leading to fourth-order Euler–Lagrange partial differential equations (PDE). The solutions develop sharp i...

  12. Quasi-particle excitations and dynamical structure function of trapped Bose-condensates in the WKB approximation

    OpenAIRE

    Csordás, András; Graham, Robert; Szépfalusy, Péter

    1997-01-01

    The Bogoliubov equations of the quasi-particle excitations in a weakly interacting trapped Bose-condensate are solved in the WKB approximation in an isotropic harmonic trap, determining the discrete quasi-particle energies and wave functions by torus (Bohr-Sommerfeld) quantization of the integrable classical quasi-particle dynamics. The results are used to calculate the position and strengths of the peaks in the dynamic structure function which can be observed by off-resonance inelastic light...

  13. Uniform approximations of Bernoulli and Euler polynomials in terms of hyperbolic functions

    NARCIS (Netherlands)

    J.L. López; N.M. Temme (Nico)

    1998-01-01

    textabstractBernoulli and Euler polynomials are considered for large values of the order. Convergent expansions are obtained for $B_n(nz+1/2)$ and $E_n(nz+1/2)$ in powers of $n^{-1$, with coefficients being rational functions of $z$ and hyperbolic functions of argument $1/2z$. These expansions are

  14. Evaluation of dentoskeletal effects of Farmand functional appliance (Fa II on class II malocclusion

    Directory of Open Access Journals (Sweden)

    Yassaei S.

    2007-07-01

    Full Text Available Background and Aim: Functional appliances refer to a variety of removable or fixed appliances designed to alter the mandibular position both sagitally and vertically, resulting in orthodontic and orthopedic changes. Despite the long history of functional appliances, there is still much controversy related to their effectiveness and mode of action. The aim of this study was to evaluate dental and skeletal effects of Fa II in patients with class II malocclusion due to mandibular deficiency.Materials and Methods: In this before-after clinical trial, 35 patients with class II div I malocclusion were selected. These samples were under treatment with Fa II appliance for 11 months. The range of age of females was 10-13 years and males 11-14 years. Combination analysis was used to determine skeletal and dental effects. Paired t-test was used to compare the differences of mean value pre and post treatment. P<0.05 was considered as the level of significance. Results: There was significant difference between pre and post treatment in respect to posterior and anterior facial height, eruption of upper and lower posterior teeth, eruption of upper anterior teeth, mandibular body length, ANB angle, IMPA and 1 to SN. No significant difference was observed between pre and post treatment regarding facial growth.Conclusion: Treatment with Fa II functional appliance leads to significant alterations in dental and skeletal elements of craniofacial complex and improvement of dental and jaws relationship.

  15. Assessment of density-functional approximations: Long-range correlations and self-interaction effects

    International Nuclear Information System (INIS)

    Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

    2004-01-01

    The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

  16. Calculus of Elementary Functions, Part II. Student Text. Revised Edition.

    Science.gov (United States)

    Herriot, Sarah T.; And Others

    This course is intended for students who have a thorough knowledge of college preparatory mathematics, including algebra, axiomatic geometry, trigonometry, and analytic geometry. This text, Part II, contains material designed to follow Part I. Chapters included in this text are: (6) Derivatives of Exponential and Related Functions; (7) Area and…

  17. Functional architecture of higher plant photosystem II supercomplexes

    NARCIS (Netherlands)

    Caffarri, Stefano; Kouril, Roman; Kereiche, Sami; Boekema, Egbert J.; Croce, Roberta; Kereïche, Sami

    2009-01-01

    Photosystem II ( PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it

  18. Approximation to the distribution of fitness effects across functional categories in human segregating polymorphisms.

    Directory of Open Access Journals (Sweden)

    Fernando Racimo

    2014-11-01

    Full Text Available Quantifying the proportion of polymorphic mutations that are deleterious or neutral is of fundamental importance to our understanding of evolution, disease genetics and the maintenance of variation genome-wide. Here, we develop an approximation to the distribution of fitness effects (DFE of segregating single-nucleotide mutations in humans. Unlike previous methods, we do not assume that synonymous mutations are neutral or not strongly selected, and we do not rely on fitting the DFE of all new nonsynonymous mutations to a single probability distribution, which is poorly motivated on a biological level. We rely on a previously developed method that utilizes a variety of published annotations (including conservation scores, protein deleteriousness estimates and regulatory data to score all mutations in the human genome based on how likely they are to be affected by negative selection, controlling for mutation rate. We map this and other conservation scores to a scale of fitness coefficients via maximum likelihood using diffusion theory and a Poisson random field model on SNP data. Our method serves to approximate the deleterious DFE of mutations that are segregating, regardless of their genomic consequence. We can then compare the proportion of mutations that are negatively selected or neutral across various categories, including different types of regulatory sites. We observe that the distribution of intergenic polymorphisms is highly peaked at neutrality, while the distribution of nonsynonymous polymorphisms has a second peak at [Formula: see text]. Other types of polymorphisms have shapes that fall roughly in between these two. We find that transcriptional start sites, strong CTCF-enriched elements and enhancers are the regulatory categories with the largest proportion of deleterious polymorphisms.

  19. New approximations for the Doppler broadening function applied to the calculation of resonance self-shielding factors

    Energy Technology Data Exchange (ETDEWEB)

    Palma, Daniel A. [CEFET QUIMICA de Nilopolis/RJ, Rio de Janeiro (Brazil); Goncalves, Alessandro C.; Martinez, Aquilino S.; Silva, Fernando C. [COPPE/UFRJ - Programa de Engenharia Nuclear, Rio de Janeiro (Brazil)

    2008-07-01

    The activation technique allows much more precise measurements of neutron intensity, relative or absolute. The technique requires the knowledge of the Doppler broadening function psi(x,xi) to determine the resonance self-shielding factors in the epithermal range G{sub epi} (tau,xi). Two new analytical approximations for the Doppler broadening function psi(x,xi) are proposed. The approximations proposed are compared with other methods found in literature for the calculation of the psi(x,xi) function, that is, the 4-pole Pade method and the Frobenius method, when applied to the calculation of G{sub epi} (tau,xi). The results obtained provided satisfactory accuracy. (authors)

  20. Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, Masayoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Minami, Takuya, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Fukui, Hitoshi, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Yoneda, Kyohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Shigeta, Yasuteru, E-mail: mnaka@cheng.es.osaka-u.ac.jp; Kishi, Ryohei, E-mail: mnaka@cheng.es.osaka-u.ac.jp [Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531 (Japan); Champagne, Benoît; Botek, Edith [Laboratoire de Chimie Théorique, Facultés Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles, 61, 5000 Namur (Belgium)

    2015-01-22

    We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.

  1. Fast generation of macro basis functions for LEGO through the adaptive cross approximation

    NARCIS (Netherlands)

    Lancellotti, V.

    2015-01-01

    We present a method for the fast generation of macro basis functions in the context of the linear embedding via Green's operators approach (LEGO) which is a domain decomposition technique based on the combination of electromagnetic bricks in turn described by means of scattering operators. We show

  2. Approximation of Mixed-Type Functional Equations in Menger PN-Spaces

    Directory of Open Access Journals (Sweden)

    M. Eshaghi Gordji

    2012-01-01

    Full Text Available Let X and Y be vector spaces. We show that a function f:X→Y with f(0=0 satisfies Δf(x1,…,xn=0 for all x1,…,xn∈X, if and only if there exist functions C:X×X×X→Y, B:X×X→Y and A:X→Y such that f(x=C(x,x,x+B(x,x+A(x for all x∈X, where the function C is symmetric for each fixed one variable and is additive for fixed two variables, B is symmetric bi-additive, A is additive and Δf(x1,…,xn=∑k=2n(∑i1=2k∑i2=i1+1k+1⋯∑in-k+1=in-k+1nf(∑i=1,i≠i1,…,in-k+1nxi-∑r=1n-k+1xir+f(∑i=1nxi-2n-2∑i=2n(f(x1+xi+f(x1-xi+2n-1(n-2f(x1 (n∈N, n≥3 for all x1,…,xn∈X. Furthermore, we solve the stability problem for a given function f satisfying Δf(x1,…,xn=0, in the Menger probabilistic normed spaces.

  3. Solution of the chemical master equation by radial basis functions approximation with interface tracking

    NARCIS (Netherlands)

    Kryven, I.; Röblitz, S; Schütte, C.

    2015-01-01

    Background: The chemical master equation is the fundamental equation of stochastic chemical kinetics. This differential-difference equation describes temporal evolution of the probability density function for states of a chemical system. A state of the system, usually encoded as a vector, represents

  4. Full cycle trigonometric function on Intel Quartus II Verilog

    Science.gov (United States)

    Mustapha, Muhazam; Zulkarnain, Nur Antasha

    2018-02-01

    This paper discusses about an improvement of a previous research on hardware based trigonometric calculations. Tangent function will also be implemented to get a complete set. The functions have been simulated using Quartus II where the result will be compared to the previous work. The number of bits has also been extended for each trigonometric function. The design is based on RTL due to its resource efficient nature. At earlier stage, a technology independent test bench simulation was conducted on ModelSim due to its convenience in capturing simulation data so that accuracy information can be obtained. On second stage, Intel/Altera Quartus II will be used to simulate on technology dependent platform, particularly on the one belonging to Intel/Altera itself. Real data on no. logic elements used and propagation delay have also been obtained.

  5. Cadmium(II) and lead(II) adsorption onto hetero-atom functional mesoporous silica and activated carbon

    International Nuclear Information System (INIS)

    Machida, Motoi; Fotoohi, Babak; Amamo, Yoshimasa; Mercier, Louis

    2012-01-01

    Adsorption of cadmium(II) and lead(II) on amino-, mercapto-functionalized mesoporous silica (HMS) and carboxylic-functionalized activated carbon (AC) were examined. The resultant isotherms fitted the Langmuir model and amino-functionalized HMS exhibited the highest adsorption capacity for both cadmium(II) and lead(II). Adsorption affinities for cadmium(II) were always greater than those for lead(II) in all three adsorbent types, while the difference between the two values was the largest for mercapto-functionalized HMS indicating a selective adsorption of cadmium(II). Influence of equilibrium solution pH on adsorption of cadmium(II), lead(II) and their binary mixtures was also studied. Carboxylic-functionalized AC adsorbed cadmium(II) and lead(II) in a wide pH range than conditions for the mercapto-functionalized HMS. It was concluded that each functional group had its own characteristics and advantages for adsorption of heavy metal ions; amino-groups showed high adsorption capacity, while mercapto-groups had good selectivity toward cadmium(II) adsorption and a wide solution pH in adsorption by carboxylic-groups were established in this study.

  6. Cadmium(II) and lead(II) adsorption onto hetero-atom functional mesoporous silica and activated carbon

    Science.gov (United States)

    Machida, Motoi; Fotoohi, Babak; Amamo, Yoshimasa; Mercier, Louis

    2012-07-01

    Adsorption of cadmium(II) and lead(II) on amino-, mercapto-functionalized mesoporous silica (HMS) and carboxylic-functionalized activated carbon (AC) were examined. The resultant isotherms fitted the Langmuir model and amino-functionalized HMS exhibited the highest adsorption capacity for both cadmium(II) and lead(II). Adsorption affinities for cadmium(II) were always greater than those for lead(II) in all three adsorbent types, while the difference between the two values was the largest for mercapto-functionalized HMS indicating a selective adsorption of cadmium(II). Influence of equilibrium solution pH on adsorption of cadmium(II), lead(II) and their binary mixtures was also studied. Carboxylic-functionalized AC adsorbed cadmium(II) and lead(II) in a wide pH range than conditions for the mercapto-functionalized HMS. It was concluded that each functional group had its own characteristics and advantages for adsorption of heavy metal ions; amino-groups showed high adsorption capacity, while mercapto-groups had good selectivity toward cadmium(II) adsorption and a wide solution pH in adsorption by carboxylic-groups were established in this study.

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

    Science.gov (United States)

    Berber, Hale; Alpdogan, Güzin

    2017-01-01

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

  8. The use of Trefftz functions for approximation of measurement data in an inverse problem of flow boiling in a minichannel

    Directory of Open Access Journals (Sweden)

    Hozejowski Leszek

    2012-04-01

    Full Text Available The paper is devoted to a computational problem of predicting a local heat transfer coefficient from experimental temperature data. The experimental part refers to boiling flow of a refrigerant in a minichannel. Heat is dissipated from heating alloy to the flowing liquid due to forced convection. The mathematical model of the problem consists of the governing Poisson equation and the proper boundary conditions. For accurate results it is required to smooth the measurements which was obtained by using Trefftz functions. The measurements were approximated with a linear combination of Trefftz functions. Due to the computational procedure in which the measurement errors are known, it was possible to smooth the data and also to reduce the residuals of approximation on the boundaries.

  9. Screened Coulomb interactions in metallic alloys. II. Screening beyond the single-site and atomic-sphere approximations

    DEFF Research Database (Denmark)

    Ruban, Andrei; Simak, S.I.; Korzhavyi, P.A.

    2002-01-01

    -electron potential and energy. In the case of a random alloy such interactions can be accounted for only by lifting the atomic-sphere and single-site approximations, in order to include the polarization due to local environment effects. Nevertheless, a simple parametrization of the screened Coulomb interactions...... for the ordinary single-site methods, including the generalized perturbation method, is still possible. We obtained such a parametrization for bulk and surface NiPt alloys, which allows one to obtain quantitatively accurate effective interactions in this system....

  10. A functional-type a posteriori error estimate of approximate solutions for Reissner-Mindlin plates and its implementation

    Science.gov (United States)

    Frolov, Maxim; Chistiakova, Olga

    2017-06-01

    Paper is devoted to a numerical justification of the recent a posteriori error estimate for Reissner-Mindlin plates. This majorant provides a reliable control of accuracy of any conforming approximate solution of the problem including solutions obtained with commercial software for mechanical engineering. The estimate is developed on the basis of the functional approach and is applicable to several types of boundary conditions. To verify the approach, numerical examples with mesh refinements are provided.

  11. Short-distance behavior of the Bethe--Salpeter wave function in the ladder approximation

    International Nuclear Information System (INIS)

    Guth, A.H.; Soper, D.E.

    1975-01-01

    We investigate the short-distance behavior of the (Wick-rotated) Bethe--Salpeter wave function for the two spin-1/2 quarks bound by the exchange of a massive vector meson. We use the ladder-model kernel, which has the same p -4 scaling behavior as the true kernel in a theory with a fixed point of the renormalization group at g not equal to 0. For a bound state with the quantum numbers of the pion, the leading asymptotic behavior is chi (q/sup μ/) approx. cq/sup -4 + epsilon(g)/γ 5 , where epsilon (g) =1- (1-g 2 /π 2 ) 1 / 2 . Our method also provides the full asymptotic series, although it should be noted that the nonleading terms will depend on the nonleading behavior of the ladder-model kernel. A general term has the form cq - /sup a/(lnq)/sup n/phi (q/sup μ/), where c is an unknown constant, a may be integral or nonintegral, n is an integer, and phi (q/sup μ/) is a representation function of the rotation group in four dimensions

  12. Lorentz covariance of an extended object in the tree approximation. II. Nonspherical object in 3+1 dimensions

    International Nuclear Information System (INIS)

    Umezawa, M.

    1983-01-01

    This is the second in the series of the papers in which we investigate the Lorentz covariance of the extended object. In this paper we examine the covariance of the deformed object in 3+1 dimensions in the tree approximation. We construct the solution of the Euler equation, which is Lorentz covariant. In such a covariant solution, the variables associated with the rotational and the translational zero modes appear as classical quantum mechanical operators. Consequently the covariant solution has an intrinsic spin, in addition to the intrinsic quantum mechanical momenta. Then, at the end of this work we will show that such a covariant solution can be obtained also by quantizing a classical solution of the Euler equation, having extra variables signifying the center and the orientation of the deformed object. In the tree approximation, the energy--momentum and the relativistic angular momentum of the extended object psi become pure classical quantum mechanical operators, having been integrated over the space. Then it is proven that such four-momenta and angular momentum operators form a classical quantum mechanics presented in a relativistic manner. The center of mass of the extended object, often called collective coordinate, is shown to be made of these four-momentum and angular momentum

  13. Bulk and interface dielectric functions: New results within the tight-binding approximation

    International Nuclear Information System (INIS)

    Elvira, V.D.; Duran, J.C.

    1991-01-01

    A tight-binding approach is used to analyze the dielectric behaviour of bulk semiconductors and semiconductor interfaces. This time interactions between second nearest neighbours are taken into account and several electrostatic models are proposed for the induced charge density around the atoms. The bulk dielectric function of different semiconductors (Si, Ge, GaAs and AlAs) are obtained and compared with other theoretical and experimental results. Finally, the energy band offset for GaAs-AlAs(1,0,0) interface is obtained and related to bulk properties of both semiconductors. The results presented in this paper show how the use of very simple but more realistic electrostatic models improve the analysis of the screening properties in semiconductors, giving a new support to the consistent tight-binding method for studying characteristics related to those properties. (Author)

  14. Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

    Science.gov (United States)

    Li, Chen; Requist, Ryan; Gross, E. K. U.

    2018-02-01

    We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

  15. Carotenoids assist in cyanobacterial Photosystem II assembly and function

    Directory of Open Access Journals (Sweden)

    Tomas eZakar

    2016-03-01

    Full Text Available Carotenoids (carotenes and xanthophylls are ubiquitous constituents of living organisms. They are protective agents against oxidative stresses and serve as modulators of membrane microviscosity. As antioxidants they can protect photosynthetic organisms from free radicals like reactive oxygen species that originate from water splitting, the first step of photosynthesis. We summarize the structural and functional roles of carotenoids in connection with cyanobacterial Photosystem II. Although carotenoids are hydrophobic molecules, their complexes with proteins also allow cytoplasmic localization. In cyanobacterial cells such complexes are called orange carotenoid proteins, and they protect Photosystem II and Photosystem I by preventing their overexcitation through phycobilisomes. Recently it has been observed that carotenoids are not only required for the proper functioning, but also for the structural stability of phycobilisomes.

  16. HIGHLY PRECISE APPROXIMATION OF FREE SURFACE GREEN FUNCTION AND ITS HIGH ORDER DERIVATIVES BASED ON REFINED SUBDOMAINS

    Directory of Open Access Journals (Sweden)

    Jiameng Wu

    2018-01-01

    Full Text Available The infinite depth free surface Green function (GF and its high order derivatives for diffraction and radiation of water waves are considered. Especially second order derivatives are essential requirements in high-order panel method. In this paper, concerning the classical representation, composed of a semi-infinite integral involving a Bessel function and a Cauchy singularity, not only the GF and its first order derivatives but also second order derivatives are derived from four kinds of analytical series expansion and refined division of whole calculation domain. The approximations of special functions, particularly the hypergeometric function and the algorithmic applicability with different subdomains are implemented. As a result, the computation accuracy can reach 10-9 in whole domain compared with conventional methods based on direct numerical integration. Furthermore, numerical efficiency is almost equivalent to that with the classical method.

  17. Semi-supervised Learning Predicts Approximately One Third of the Alternative Splicing Isoforms as Functional Proteins

    Directory of Open Access Journals (Sweden)

    Yanqi Hao

    2015-07-01

    Full Text Available Alternative splicing acts on transcripts from almost all human multi-exon genes. Notwithstanding its ubiquity, fundamental ramifications of splicing on protein expression remain unresolved. The number and identity of spliced transcripts that form stably folded proteins remain the sources of considerable debate, due largely to low coverage of experimental methods and the resulting absence of negative data. We circumvent this issue by developing a semi-supervised learning algorithm, positive unlabeled learning for splicing elucidation (PULSE; http://www.kimlab.org/software/pulse, which uses 48 features spanning various categories. We validated its accuracy on sets of bona fide protein isoforms and directly on mass spectrometry (MS spectra for an overall AU-ROC of 0.85. We predict that around 32% of “exon skipping” alternative splicing events produce stable proteins, suggesting that the process engenders a significant number of previously uncharacterized proteins. We also provide insights into the distribution of positive isoforms in various functional classes and into the structural effects of alternative splicing.

  18. Functional architecture of higher plant photosystem II supercomplexes

    OpenAIRE

    Caffarri, Stefano; Kouřil, Roman; Kereïche, Sami; Boekema, Egbert J; Croce, Roberta

    2009-01-01

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it to homogeneity. In this work, homogeneous preparations ranging from a newly identified particle composed by a monomeric core and antenna proteins to the largest C2S2M2 supercomplex were isolated. Ch...

  19. Distributed approximating functional fit of the H3 ab initio potential-energy data of Liu and Siegbahn

    International Nuclear Information System (INIS)

    Frishman, A.; Hoffman, D.K.; Kouri, D.J.

    1997-01-01

    We report a distributed approximating functional (DAF) fit of the ab initio potential-energy data of Liu [J. Chem. Phys. 58, 1925 (1973)] and Siegbahn and Liu [ibid. 68, 2457 (1978)]. The DAF-fit procedure is based on a variational principle, and is systematic and general. Only two adjustable parameters occur in the DAF leading to a fit which is both accurate (to the level inherent in the input data; RMS error of 0.2765 kcal/mol) and smooth (open-quotes well-tempered,close quotes in DAF terminology). In addition, the LSTH surface of Truhlar and Horowitz based on this same data [J. Chem. Phys. 68, 2466 (1978)] is itself approximated using only the values of the LSTH surface on the same grid coordinate points as the ab initio data, and the same DAF parameters. The purpose of this exercise is to demonstrate that the DAF delivers a well-tempered approximation to a known function that closely mimics the true potential-energy surface. As is to be expected, since there is only roundoff error present in the LSTH input data, even more significant figures of fitting accuracy are obtained. The RMS error of the DAF fit, of the LSTH surface at the input points, is 0.0274 kcal/mol, and a smooth fit, accurate to better than 1cm -1 , can be obtained using more than 287 input data points. copyright 1997 American Institute of Physics

  20. Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

    Science.gov (United States)

    Heßelmann, Andreas

    2015-04-14

    Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

  1. Gauss-Arnoldi quadrature for -1φ,φ> and rational Pade-type approximation for Markov-type functions

    International Nuclear Information System (INIS)

    Knizhnerman, L A

    2008-01-01

    The efficiency of Gauss-Arnoldi quadrature for the calculation of the quantity -1 φ,φ> is studied, where A is a bounded operator in a Hilbert space and φ is a non-trivial vector in this space. A necessary and a sufficient conditions are found for the efficiency of the quadrature in the case of a normal operator. An example of a non-normal operator for which this quadrature is inefficient is presented. It is shown that Gauss-Arnoldi quadrature is related in certain cases to rational Pade-type approximation (with the poles at Ritz numbers) for functions of Markov type and, in particular, can be used for the localization of the poles of a rational perturbation. Error estimates are found, which can also be used when classical Pade approximation does not work or it may not be efficient. Theoretical results and conjectures are illustrated by numerical experiments. Bibliography: 44 titles

  2. Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

    Science.gov (United States)

    Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

    2018-06-01

    A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

  3. Expectation values of r sup q between Dirac and quasirelativistic wave functions in the quantum-defect approximation

    CERN Document Server

    Kwato-Njock, K

    2002-01-01

    A search is conducted for the determination of expectation values of r sup q between Dirac and quasirelativistic radial wave functions in the quantum-defect approximation. The phenomenological and supersymmetry-inspired quantum-defect models which have proven so far to yield accurate results are used. The recursive structure of formulae derived on the basis of the hypervirial theorem enables us to develop explicit relations for arbitrary values of q. Detailed numerical calculations concerning alkali-metal-like ions of the Li-, Na- and Cu-iso electronic sequences confirm the superiority of supersymmetry-based quantum-defect theory over quantum-defect orbital and exact orbital quantum number approximations. It is also shown that relativistic rather than quasirelativistic treatment may be used for consistent inclusion of relativistic effects.

  4. Expectation values of $r^{q}$ between Dirac and quasirelativistic wave functions in the quantum-defect approximation

    CERN Document Server

    Kwato-Njock, M G; Oumarou, B

    2002-01-01

    A search is conducted for the determination of expectation values of $r^q$ between Dirac and quasirelativistic radial wave functions in the quantum-defect approximation. The phenomenological and supersymmetry-inspired quantum-defect models which have proven so far to yield accurate results are used. The recursive structure of formulae derived on the basis of the hypervirial theorem enables us to develop explicit relations for arbitrary values of $q$. Detailed numerical calculations concerning alkali-metal-like ions of the Li-, Na- and Cu-iso electronic sequences confirm the superiority of supersymmetry-based quantum-defect theory over quantum-defect orbital and exact orbital quantum number approximations. It is also shown that relativistic rather than quasirelativistic treatment may be used for consistent inclusion of relativistic effects.

  5. Design Of the Approximation Function of a Pedometer based on Artificial Neural Network for the Healthy Life Style Promotion in Diabetic Patients

    OpenAIRE

    Vega Corona, Antonio; Zárate Banda, Magdalena; Barron Adame, Jose Miguel; Martínez Celorio, René Alfredo; Andina de la Fuente, Diego

    2008-01-01

    The present study describes the design of an Artificial Neural Network to synthesize the Approximation Function of a Pedometer for the Healthy Life Style Promotion. Experimentally, the approximation function is synthesized using three basic digital pedometers of low cost, these pedometers were calibrated with an advanced pedometer that calculates calories consumed and computes distance travelled with personal stride input. The synthesized approximation function by means of the designed neural...

  6. First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

    International Nuclear Information System (INIS)

    Kutzler, F.W.; Painter, G.S.

    1992-01-01

    A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li 2 through F 2 . Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient corrections reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li 2 , the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities

  7. Dynamic and static correlation functions in the inhomogeneous Hartree-Fock-state approach with random-phase-approximation fluctuations

    International Nuclear Information System (INIS)

    Lorenzana, J.; Grynberg, M.D.; Yu, L.; Yonemitsu, K.; Bishop, A.R.

    1992-11-01

    The ground state energy, and static and dynamic correlation functions are investigated in the inhomogeneous Hartree-Fock (HF) plus random phase approximation (RPA) approach applied to a one-dimensional spinless fermion model showing self-trapped doping states at the mean field level. Results are compared with homogeneous HF and exact diagonalization. RPA fluctuations added to the generally inhomogeneous HF ground state allows the computation of dynamical correlation functions that compare well with exact diagonalization results. The RPA correction to the ground state energy agrees well with the exact results at strong and weak coupling limits. We also compare it with a related quasi-boson approach. The instability towards self-trapped behaviour is signaled by a RPA mode with frequency approaching zero. (author). 21 refs, 10 figs

  8. Genetic algorithm based input selection for a neural network function approximator with applications to SSME health monitoring

    Science.gov (United States)

    Peck, Charles C.; Dhawan, Atam P.; Meyer, Claudia M.

    1991-01-01

    A genetic algorithm is used to select the inputs to a neural network function approximator. In the application considered, modeling critical parameters of the space shuttle main engine (SSME), the functional relationship between measured parameters is unknown and complex. Furthermore, the number of possible input parameters is quite large. Many approaches have been used for input selection, but they are either subjective or do not consider the complex multivariate relationships between parameters. Due to the optimization and space searching capabilities of genetic algorithms they were employed to systematize the input selection process. The results suggest that the genetic algorithm can generate parameter lists of high quality without the explicit use of problem domain knowledge. Suggestions for improving the performance of the input selection process are also provided.

  9. The Adler D-function for N = 1 SQCD regularized by higher covariant derivatives in the three-loop approximation

    Science.gov (United States)

    Kataev, A. L.; Kazantsev, A. E.; Stepanyantz, K. V.

    2018-01-01

    We calculate the Adler D-function for N = 1 SQCD in the three-loop approximation using the higher covariant derivative regularization and the NSVZ-like subtraction scheme. The recently formulated all-order relation between the Adler function and the anomalous dimension of the matter superfields defined in terms of the bare coupling constant is first considered and generalized to the case of an arbitrary representation for the chiral matter superfields. The correctness of this all-order relation is explicitly verified at the three-loop level. The special renormalization scheme in which this all-order relation remains valid for the D-function and the anomalous dimension defined in terms of the renormalized coupling constant is constructed in the case of using the higher derivative regularization. The analytic expression for the Adler function for N = 1 SQCD is found in this scheme to the order O (αs2). The problem of scheme-dependence of the D-function and the NSVZ-like equation is briefly discussed.

  10. The Adler D-function for N=1 SQCD regularized by higher covariant derivatives in the three-loop approximation

    Directory of Open Access Journals (Sweden)

    A.L. Kataev

    2018-01-01

    Full Text Available We calculate the Adler D-function for N=1 SQCD in the three-loop approximation using the higher covariant derivative regularization and the NSVZ-like subtraction scheme. The recently formulated all-order relation between the Adler function and the anomalous dimension of the matter superfields defined in terms of the bare coupling constant is first considered and generalized to the case of an arbitrary representation for the chiral matter superfields. The correctness of this all-order relation is explicitly verified at the three-loop level. The special renormalization scheme in which this all-order relation remains valid for the D-function and the anomalous dimension defined in terms of the renormalized coupling constant is constructed in the case of using the higher derivative regularization. The analytic expression for the Adler function for N=1 SQCD is found in this scheme to the order O(αs2. The problem of scheme-dependence of the D-function and the NSVZ-like equation is briefly discussed.

  11. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    Energy Technology Data Exchange (ETDEWEB)

    Ribeiro, M., E-mail: ribeiro.jr@oorbit.com.br [Office of Operational Research for Business Intelligence and Technology, Principal Office, Buffalo, Wyoming 82834 (United States)

    2015-06-21

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost.

  12. Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort

    International Nuclear Information System (INIS)

    Ribeiro, M.

    2015-01-01

    Ab initio calculations of hydrogen-passivated Si nanowires were performed using density functional theory within LDA-1/2, to account for the excited states properties. A range of diameters was calculated to draw conclusions about the ability of the method to correctly describe the main trends of bandgap, quantum confinement, and self-energy corrections versus the diameter of the nanowire. Bandgaps are predicted with excellent accuracy if compared with other theoretical results like GW, and with the experiment as well, but with a low computational cost

  13. Thiol-functionalized polysilsesquioxane as efficient adsorbent for adsorption of Hg(II) and Mn(II) from aqueous solution

    International Nuclear Information System (INIS)

    Niu, Yuzhong; Qu, Rongjun; Liu, Xiguang; Mu, Lei; Bu, Baihui; Sun, Yuting; Chen, Hou; Meng, Yangfeng; Meng, Lina; Cheng, Lin

    2014-01-01

    Highlights: • PMPSQ was promising adsorbent for the removal of Hg(II) and Mn(II). • The adsorption kinetics followed the pseudo-second-order model. • The adsorption isotherms can be described by the monolayer Langmuir model. • The adsorption was controlled by film diffusion and chemical ion-exchange mechanism. - Abstract: Thiol-functionalized polysilsesquioxane was synthesized and used for the adsorption of Hg(II) and Mn(II) from aqueous solution. Results showed that the optimal pH was about 6 and 5 for Hg(II) and Mn(II), respectively. Adsorption kinetics showed that the adsorption equilibriums were established within 100 min and followed pseudo-second-order model. Adsorption isotherms revealed that the adsorption capacities increased with the increasing of temperature. The adsorption was found to be well described by the monolayer Langmuir isotherm model and took place by chemical ion-exchange mechanism. The thermodynamic properties indicated the adsorption processes were spontaneous and endothermic nature. Selectively adsorption showed that PMPSQ can selectively adsorb Hg(II) from binary ion systems in the presence of the coexistent ions Mn(II), Cu(II), Pb(II), Co(II), and Ni(II). Based on the results, it is concluded that PMPSQ had comparable high adsorption efficiency and could be potentially used for the removal of Hg(II) and Mn(II) from aqueous solution

  14. Learning to reach by reinforcement learning using a receptive field based function approximation approach with continuous actions.

    Science.gov (United States)

    Tamosiunaite, Minija; Asfour, Tamim; Wörgötter, Florentin

    2009-03-01

    Reinforcement learning methods can be used in robotics applications especially for specific target-oriented problems, for example the reward-based recalibration of goal directed actions. To this end still relatively large and continuous state-action spaces need to be efficiently handled. The goal of this paper is, thus, to develop a novel, rather simple method which uses reinforcement learning with function approximation in conjunction with different reward-strategies for solving such problems. For the testing of our method, we use a four degree-of-freedom reaching problem in 3D-space simulated by a two-joint robot arm system with two DOF each. Function approximation is based on 4D, overlapping kernels (receptive fields) and the state-action space contains about 10,000 of these. Different types of reward structures are being compared, for example, reward-on- touching-only against reward-on-approach. Furthermore, forbidden joint configurations are punished. A continuous action space is used. In spite of a rather large number of states and the continuous action space these reward/punishment strategies allow the system to find a good solution usually within about 20 trials. The efficiency of our method demonstrated in this test scenario suggests that it might be possible to use it on a real robot for problems where mixed rewards can be defined in situations where other types of learning might be difficult.

  15. The range of validity of the two-body approximation in models of terrestrial planet accumulation. II - Gravitational cross sections and runaway accretion

    Science.gov (United States)

    Wetherill, G. W.; Cox, L. P.

    1985-01-01

    The validity of the two-body approximation in calculating encounters between planetesimals has been evaluated as a function of the ratio of unperturbed planetesimal velocity (with respect to a circular orbit) to mutual escape velocity when their surfaces are in contact (V/V-sub-e). Impact rates as a function of this ratio are calculated to within about 20 percent by numerical integration of the equations of motion. It is found that when the ratio is greater than 0.4 the two-body approximation is a good one. Consequences of reducing the ratio to less than 0.02 are examined. Factors leading to an optimal size for growth of planetesimals from a swarm of given eccentricity and placing a limit on the extent of runaway accretion are derived.

  16. Zeta functional equation on Jordan algebras of type II

    International Nuclear Information System (INIS)

    Kayoya, J.B.

    2003-10-01

    Using the Jordan algebras method, specially the properties of Peirce decomposition and the Frobenius transformation, we compute the coefficients of the zeta functional equation, in the case of Jordan algebras of Type II. As particular cases of our result, we can cite the case of V M (n, R) studied by Gelbart and Godement-Jacquet, and the case of V Herm(3, O s ) studied by Muro. Let us also mention, that recently, Bopp and Rubenthaler have obtained a more general result on the zeta functional equation by using methods based on the algebraic properties of regular graded algebras which are in one to one correspondence with simple Jordan algebras. The method used in this paper is a direct application of specific properties of Jordan algebras of Type H. (author)

  17. Optimization of vehicle compartment low frequency noise based on Radial Basis Function Neuro-Network Approximation Model

    Directory of Open Access Journals (Sweden)

    HU Qi-guo

    2017-01-01

    Full Text Available For reducing the vehicle compartment low frequency noise, the Optimal Latin hypercube sampling method was applied to perform experimental design for sampling in the factorial design space. The thickness parameters of the panels with larger acoustic contribution was considered as factors, as well as the vehicle mass, seventh rank modal frequency of body, peak sound pressure of test point and sound pressure root-mean-square value as responses. By using the RBF(radial basis function neuro-network method, an approximation model of four responses about six factors was established. Further more, error analysis of established approximation model was performed in this paper. To optimize the panel’s thickness parameter, the adaptive simulated annealing algorithm was im-plemented. Optimization results show that the peak sound pressure of driver’s head was reduced by 4.45dB and 5.47dB at frequency 158HZ and 134Hz respec-tively. The test point pressure were significantly reduced at other frequency as well. The results indicate that through the optimization the vehicle interior cavity noise was reduced effectively, and the acoustical comfort of the vehicle was im-proved significantly.

  18. Electron energy distribution function in the positive column of a neon glow discharge using the black wall approximation

    International Nuclear Information System (INIS)

    Al-Hawat, Sh; Naddaf, M

    2005-01-01

    The electron energy distribution function (EEDF) was determined from the second derivative of the I-V Langmuir probe characteristics and, thereafter, theoretically calculated by solving the plasma kinetic equation, using the black wall (BW) approximation, in the positive column of a neon glow discharge. The pressure has been varied from 0.5 to 4 Torr and the current from 10 to 30 mA. The measured electron temperature, density and electric field strength were used as input data for solving the kinetic equation. Comparisons were made between the EEDFs obtained from experiment, the BW approach, the Maxwellian distribution and the Rutcher solution of the kinetic equation in the elastic energy range. The best conditions for the BW approach are found to be under the discharge conditions: current density j d = 4.45 mA cm -2 and normalized electric field strength E/p = 1.88 V cm -1 Torr -1

  19. Electron energy distribution function in the positive column of a neon glow discharge using the black wall approximation

    Science.gov (United States)

    Al-Hawat, Sh; Naddaf, M.

    2005-04-01

    The electron energy distribution function (EEDF) was determined from the second derivative of the I-V Langmuir probe characteristics and, thereafter, theoretically calculated by solving the plasma kinetic equation, using the black wall (BW) approximation, in the positive column of a neon glow discharge. The pressure has been varied from 0.5 to 4 Torr and the current from 10 to 30 mA. The measured electron temperature, density and electric field strength were used as input data for solving the kinetic equation. Comparisons were made between the EEDFs obtained from experiment, the BW approach, the Maxwellian distribution and the Rutcher solution of the kinetic equation in the elastic energy range. The best conditions for the BW approach are found to be under the discharge conditions: current density jd = 4.45 mA cm-2 and normalized electric field strength E/p = 1.88 V cm-1 Torr-1.

  20. ROAM: A Radial-Basis-Function Optimization Approximation Method for Diagnosing the Three-Dimensional Coronal Magnetic Field

    International Nuclear Information System (INIS)

    Dalmasse, Kevin; Nychka, Douglas W.; Gibson, Sarah E.; Fan, Yuhong; Flyer, Natasha

    2016-01-01

    The Coronal Multichannel Polarimeter (CoMP) routinely performs coronal polarimetric measurements using the Fe XIII 10747 and 10798 lines, which are sensitive to the coronal magnetic field. However, inverting such polarimetric measurements into magnetic field data is a difficult task because the corona is optically thin at these wavelengths and the observed signal is therefore the integrated emission of all the plasma along the line of sight. To overcome this difficulty, we take on a new approach that combines a parameterized 3D magnetic field model with forward modeling of the polarization signal. For that purpose, we develop a new, fast and efficient, optimization method for model-data fitting: the Radial-basis-functions Optimization Approximation Method (ROAM). Model-data fitting is achieved by optimizing a user-specified log-likelihood function that quantifies the differences between the observed polarization signal and its synthetic/predicted analog. Speed and efficiency are obtained by combining sparse evaluation of the magnetic model with radial-basis-function (RBF) decomposition of the log-likelihood function. The RBF decomposition provides an analytical expression for the log-likelihood function that is used to inexpensively estimate the set of parameter values optimizing it. We test and validate ROAM on a synthetic test bed of a coronal magnetic flux rope and show that it performs well with a significantly sparse sample of the parameter space. We conclude that our optimization method is well-suited for fast and efficient model-data fitting and can be exploited for converting coronal polarimetric measurements, such as the ones provided by CoMP, into coronal magnetic field data.

  1. Understanding the function of bacterial and eukaryotic thiolases II by integrating evolutionary and functional approaches.

    Science.gov (United States)

    Fox, Ana Romina; Soto, Gabriela; Mozzicafreddo, Matteo; Garcia, Araceli Nora; Cuccioloni, Massimiliano; Angeletti, Mauro; Salerno, Juan Carlos; Ayub, Nicolás Daniel

    2014-01-01

    Acetoacetyl-CoA thiolase (EC 2.3.1.9), commonly named thiolase II, condenses two molecules of acetyl-CoA to give acetoacetyl-CoA and CoA. This enzyme acts in anabolic processes as the first step in the biosynthesis of isoprenoids and polyhydroxybutyrate in eukaryotes and bacteria, respectively. We have recently reported the evolutionary and functional equivalence of these enzymes, suggesting that thiolase II could be the rate limiting enzyme in these pathways and presented evidence indicating that this enzyme modulates the availability of reducing equivalents during abiotic stress adaptation in bacteria and plants. However, these results are not sufficient to clarify why thiolase II was evolutionary selected as a critical enzyme in the production of antioxidant compounds. Regarding this intriguing topic, we propose that thiolase II could sense changes in the acetyl-CoA/CoA ratio induced by the inhibition of the tricarboxylic acid cycle under abiotic stress. Thus, the high level of evolutionary and functional constraint of thiolase II may be due to the connection of this enzyme with an ancient and conserved metabolic route. © 2013.

  2. Modulated Pade approximant

    International Nuclear Information System (INIS)

    Ginsburg, C.A.

    1980-01-01

    In many problems, a desired property A of a function f(x) is determined by the behaviour of f(x) approximately equal to g(x,A) as x→xsup(*). In this letter, a method for resuming the power series in x of f(x) and approximating A (modulated Pade approximant) is presented. This new approximant is an extension of a resumation method for f(x) in terms of rational functions. (author)

  3. Power and power-to-flow reactivity transfer functions in EBR-II [Experimental Breeder Reactor II] fuel

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1989-01-01

    Reactivity transfer functions are important in determining the reactivity history during a power transient. Overall nodal transfer functions have been calculated for different subassembly types in the Experimental Breeder Reactor II (EBR-II). Steady-state calculations for temperature changes and, hence, reactivities for power changes have been separated into power and power-to-flow-dependent terms. Axial nodal transfer functions separated into power and power-to-flow-dependent components are reported in this paper for a typical EBR-II fuel pin. This provides an improved understanding of the time dependence of these components in transient situations

  4. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  5. Value Function Approximation or Stopping Time Approximation

    DEFF Research Database (Denmark)

    Stentoft, Lars

    2014-01-01

    In their 2001 paper, Longstaff and Schwartz suggested a method for American option pricing using simulation and regression, and since then this method has rapidly gained importance. However, the idea of using regression and simulation for American option pricing was used at least as early as 1996......, due to this difference, it is possible to provide arguments favoring the method of Longstaff and Schwartz. Finally, we compare the methods in a realistic numerical setting and show that practitioners would do well to choose the method of Longstaff and Schwartz instead of the methods of Carriere...

  6. Neutron spectrometry by means of threshold detectors - Neutron spectrometry by means of activation detectors. Studies of the method of approximation by polygonal function. Application to dose determination

    International Nuclear Information System (INIS)

    Bricka, M.

    1962-03-01

    This report addresses the problem of determination of neutron spectrum by using a set of detectors. The spectrum approximation method based on a polygonal function is more particularly studied. The author shows that the coefficients of the usual mathematical model can be simply formulated and assessed. The study of spectra approximation by a polygonal function shows that dose can be expressed by a linear function of the activity of the different detectors [fr

  7. Functional assessment of feet of patients with type II diabetes

    Directory of Open Access Journals (Sweden)

    Vinicius Saura Cardoso

    2014-09-01

    Full Text Available Objective: To evaluate the incidence of functional changes and risk of developing ulcers in type II diabetic patients seen in Primary Healthcare Units (Unidades Básicas de Saúde- UBS. Methods: A cross-sectional, quantitative and descriptive study comprising 80patients with type II diabetes mellitus (DM aged between 41 to 85 years and attended inthe UBS in the city of Parnaíba-PI. Volunteers responded to the identification form and theMichigan Neuropathy Screening Instrument (MNSI, followed by an evaluation of the lowerlimbs, as follows: achilles and patellar reflex, palpation of arterial pulses (dorsalis pedis and posterior tibial, tactile sensitivity (Monofilament 10g and vibration sensitivity (128Hz tuning fork; identification of the presence of changes such as ingrown toenails, calluses,claw toes and hair loss. Finally, using the information acquired from the assessment, subjects were classified according to the risk of developing wounds. Results: The sample consisted of 76 diabetic patients, with average age of 63.8 ± 10.4 years, 63 (82.8% were female, mean diagnostic time 8.8 ± 7.2 years, average body mass index (BMI 28.2 ± 5.4 kg/m2, with 15.7% of the sample being smokers. The myotatic reflexes and arterial pulses were reduced. Tactile sensitivity was identified in 81.5% and 13.1% did not feel the vibration of the tuning fork. The most dominant changes identified were calluses, 76.3% (n = 58. Risk level 2 of developing ulcers stood out, 52.6% (n = 40. Conclusion: Functional changes were detected in the sample and a classification of risk 2 for developing wounds was found in more than 50% of the assessed patients. doi:http://dx.doi.org/10.5020/18061230.2013.p563

  8. Scavenger receptor AI/II truncation, lung function and COPD

    DEFF Research Database (Denmark)

    Thomsen, M; Nordestgaard, B G; Tybjaerg-Hansen, A

    2011-01-01

    The scavenger receptor A-I/II (SRA-I/II) on alveolar macrophages is involved in recognition and clearance of modified lipids and inhaled particulates. A rare variant of the SRA-I/II gene, Arg293X, truncates the distal collagen-like domain, which is essential for ligand recognition. We tested whet...

  9. Functional architecture of higher plant photosystem II supercomplexes.

    Science.gov (United States)

    Caffarri, Stefano; Kouril, Roman; Kereïche, Sami; Boekema, Egbert J; Croce, Roberta

    2009-10-07

    Photosystem II (PSII) is a large multiprotein complex, which catalyses water splitting and plastoquinone reduction necessary to transform sunlight into chemical energy. Detailed functional and structural studies of the complex from higher plants have been hampered by the impossibility to purify it to homogeneity. In this work, homogeneous preparations ranging from a newly identified particle composed by a monomeric core and antenna proteins to the largest C(2)S(2)M(2) supercomplex were isolated. Characterization by biochemical methods and single particle electron microscopy allowed to relate for the first time the supramolecular organization to the protein content. A projection map of C(2)S(2)M(2) at 12 A resolution was obtained, which allowed determining the location and the orientation of the antenna proteins. Comparison of the supercomplexes obtained from WT and Lhcb-deficient plants reveals the importance of the individual subunits for the supramolecular organization. The functional implications of these findings are discussed and allow redefining previous suggestions on PSII energy transfer, assembly, photoinhibition, state transition and non-photochemical quenching.

  10. Eikonal Approximation in AdS/CFT: Conformal Partial Waves and Finite N Four-Point Functions

    CERN Document Server

    Cornalba, L; Penedones, J; Schiappa, R; Cornalba, Lorenzo; Costa, Miguel S.; Penedones, Joao; Schiappa, Ricardo

    2007-01-01

    We introduce the impact-parameter representation for conformal field theory correlators of the form A ~ . This representation is appropriate in the eikonal kinematical regime, and approximates the conformal partial-wave decomposition in the limit of large spin and dimension of the exchanged primary. Using recent results on the two-point function _{shock} in the presence of a shock wave in Anti-de Sitter, and its relation to the discontinuity of the four-point amplitude A across a kinematical branch-cut, we find the high spin and dimension conformal partial- wave decomposition of all tree-level Anti-de Sitter Witten diagrams. We show that, as in flat space, the eikonal kinematical regime is dominated by the T-channel exchange of the massless particle with highest spin (graviton dominance). We also compute the anomalous dimensions of the high-spin O_1 O_2 composites. Finally, we conjecture a formula re-summing crossed-ladder Witten diagrams to all orders in the gravitational coupling.

  11. Finding the best density functional approximation to describe interaction energies and structures of ionic liquids in molecular dynamics studies

    Science.gov (United States)

    Perlt, Eva; Ray, Promit; Hansen, Andreas; Malberg, Friedrich; Grimme, Stefan; Kirchner, Barbara

    2018-05-01

    Ionic liquids raise interesting but complicated questions for theoretical investigations due to the fact that a number of different inter-molecular interactions, e.g., hydrogen bonding, long-range Coulomb interactions, and dispersion interactions, need to be described properly. Here, we present a detailed study on the ionic liquids ethylammonium nitrate and 1-ethyl-3-methylimidazolium acetate, in which we compare different dispersion corrected density functional approximations to accurate local coupled cluster data in static calculations on ionic liquid clusters. The efficient new composite method B97-3c is tested and has been implemented in CP2K for future studies. Furthermore, tight-binding based approaches which may be used in large scale simulations are assessed. Subsequently, ab initio as well as classical molecular dynamics simulations are conducted and structural analyses are presented in order to shed light on the different short- and long-range structural patterns depending on the method and the system size considered in the simulation. Our results indicate the presence of strong hydrogen bonds in ionic liquids as well as the aggregation of alkyl side chains due to dispersion interactions.

  12. Electron energy distribution function in the positive column of a neon glow discharge using the black wall approximation

    Energy Technology Data Exchange (ETDEWEB)

    Al-Hawat, Sh; Naddaf, M [Physics Department, Atomic Energy Commission, PO Box 6091, Damascus (Syrian Arab Republic)

    2005-04-21

    The electron energy distribution function (EEDF) was determined from the second derivative of the I-V Langmuir probe characteristics and, thereafter, theoretically calculated by solving the plasma kinetic equation, using the black wall (BW) approximation, in the positive column of a neon glow discharge. The pressure has been varied from 0.5 to 4 Torr and the current from 10 to 30 mA. The measured electron temperature, density and electric field strength were used as input data for solving the kinetic equation. Comparisons were made between the EEDFs obtained from experiment, the BW approach, the Maxwellian distribution and the Rutcher solution of the kinetic equation in the elastic energy range. The best conditions for the BW approach are found to be under the discharge conditions: current density j{sub d} = 4.45 mA cm{sup -2} and normalized electric field strength E/p = 1.88 V cm{sup -1} Torr{sup -1}.

  13. Eikonal approximation in AdS/CFT: Conformal partial waves and finite N four-point functions

    International Nuclear Information System (INIS)

    Cornalba, Lorenzo; Costa, Miguel S.; Penedones, Joao; Schiappa, Ricardo

    2007-01-01

    We introduce the impact parameter representation for conformal field theory correlators of the form A∼ 1 O 2 O 1 O 2 >. This representation is appropriate in the eikonal kinematical regime, and approximates the conformal partial wave decomposition in the limit of large spin and dimension of the exchanged primary. Using recent results on the two-point function 1 O 1 > shock in the presence of a shock wave in anti-de Sitter, and its relation to the discontinuity of the four-point amplitude A across a kinematical branch cut, we find the high spin and dimension conformal partial wave decomposition of all tree-level anti-de Sitter Witten diagrams. We show that, as in flat space, the eikonal kinematical regime is dominated by the T-channel exchange of the massless particle with highest spin (graviton dominance). We also compute the anomalous dimensions of the high spin O 1 O 2 composites. Finally, we conjecture a formula re-summing crossed-ladder Witten diagrams to all orders in the gravitational coupling

  14. On the semi-classical approximation to the wave function of the universe and its stochastic interpretation

    International Nuclear Information System (INIS)

    Pollock, M.D.

    1988-01-01

    In quantum cosmology, a wave function Ψ for a given theory can be obtained by solving the Wheeler-DeWitt equation, using the semi-classical approximation to the path integral over euclidean metrics to impose the boundary condition, as described by Hawking and his collaborators. If the universe is expanding as a quasi-de Sitter space-time, then it is possible to derive a Fokker-Planck equation for the probability distribution P, as shown by Starobinsky. Arguing by analogy with quantum mechanics in flat space-time, one would expect that P ∝ ΨΨ * . We examine this assertion by reference to the scale-invariant theory L = -1/24 βR 2 , whose wave function has been calculated in mini-superspace by Horowitz, and whose classical solutions are de Sitter space-times. It appears that deviations from the relation P ∝ ΨΨ * are attributable to long-wavelength fluctuations δΦ e ≅ H/2π in the effective inflaton field Φ c =√(βR)=√(12β) H. Their existence is taken into account in the derivation of the Fokker-Planck equation, but not in the derivation of Ψ when this is restricted to mini-superspace. In the limit β → ∞, we find that δΦ e /Φ c → 0 and that P ∝ ΨΨ * . The scale-invariant theory L = (1/2εφ 2 R-1/4λΦ 4 ) can be similarly analyzed. Inclusion of a kinetic term 1/2Φ; k Φ ;k destroys this similarity, which is restored however upon addition of a term (-1/24βR 2 ). (orig.)

  15. THE ANALYSIS OF ANALYTICAL FUNCTIONS FOR APPROXIMATIVE DO-ALL MAGNETIC CHARACTERISTIC OF DIRECT – CURRENT AND UNDULATED – CURRENT TRACTION MOTORS

    Directory of Open Access Journals (Sweden)

    H. K. Hetman

    2011-01-01

    Full Text Available A number of functions for approximating the universal magnetic curve and its derivatives, their accuracy and conformity to the requirements put forward by the authors have been studied.

  16. Selective removal of cesium from aqueous solutions with nickel (II) hexacyanoferrate (III) functionalized agricultural residue-walnut shell.

    Science.gov (United States)

    Ding, Dahu; Lei, Zhongfang; Yang, Yingnan; Feng, Chuanping; Zhang, Zhenya

    2014-04-15

    A novel nickel (II) hexacyanoferrate (III) functionalized agricultural residue-walnut shell (Ni(II)HCF(III)-WS) was developed to selectively remove cesium ion (Cs(+)) from aqueous solutions. This paper showed the first integral study on Cs(+) removal behavior and waste reduction analysis by using biomass adsorption material. The results indicated that the removal process was rapid and reached saturation within 2h. As a special characteristic of Ni(II)HCF(III)-WS, acidic condition was preferred for Cs(+) removal, which was useful for extending the application scope of the prepared biomass material in treating acidic radioactive liquid waste. The newly developed Ni(II)HCF(III)-WS could selectively remove Cs(+) though the coexisting ions (Na(+) and K(+) in this study) exhibited negative effects. In addition, approximately 99.8% (in volume) of the liquid waste was reduced by using Ni(II)HCF(III)-WS and furthermore 91.9% (in volume) of the spent biomass material (Cs-Ni(II)HCF(III)-WS) was reduced after incineration (at 500°C for 2h). Due to its relatively high distribution coefficient and significant volume reduction, Ni(II)HCF(III)-WS is expected to be a promising material for Cs(+) removal in practice. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

    Science.gov (United States)

    Li, Zhendong; Liu, Wenjian

    2010-08-14

    The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin

  18. Approximations of Fuzzy Systems

    Directory of Open Access Journals (Sweden)

    Vinai K. Singh

    2013-03-01

    Full Text Available A fuzzy system can uniformly approximate any real continuous function on a compact domain to any degree of accuracy. Such results can be viewed as an existence of optimal fuzzy systems. Li-Xin Wang discussed a similar problem using Gaussian membership function and Stone-Weierstrass Theorem. He established that fuzzy systems, with product inference, centroid defuzzification and Gaussian functions are capable of approximating any real continuous function on a compact set to arbitrary accuracy. In this paper we study a similar approximation problem by using exponential membership functions

  19. CONTRIBUTIONS TO RATIONAL APPROXIMATION,

    Science.gov (United States)

    Some of the key results of linear Chebyshev approximation theory are extended to generalized rational functions. Prominent among these is Haar’s...linear theorem which yields necessary and sufficient conditions for uniqueness. Some new results in the classic field of rational function Chebyshev...Furthermore a Weierstrass type theorem is proven for rational Chebyshev approximation. A characterization theorem for rational trigonometric Chebyshev approximation in terms of sign alternation is developed. (Author)

  20. Primary damage in tungsten using the binary collision approximation, molecular dynamic simulations and the density functional theory

    International Nuclear Information System (INIS)

    De Backer, A; Sand, A; Ortiz, C J; Domain, C; Olsson, P; Berthod, E; Becquart, C S

    2016-01-01

    The damage produced by primary knock-on atoms (PKA) in W has been investigated from the threshold displacement energy (TDE) where it produces one self interstitial atom–vacancy pair to larger energies, up to 100 keV, where a large molten volume is formed. The TDE has been determined in different crystal directions using the Born–Oppenheimer density functional molecular dynamics (DFT-MD). A significant difference has been observed without and with the semi-core electrons. Classical MD has been used with two different empirical potentials characterized as ‘soft’ and ‘hard’ to obtain statistics on TDEs. Cascades of larger energy have been calculated, with these potentials, using a model that accounts for electronic losses (Sand et al 2013 Europhys. Lett. 103 46003). Two other sets of cascades have been produced using the binary collision approximation (BCA): a Monte Carlo BCA using SDTrimSP (Eckstein et al 2011 SDTrimSP: Version 5.00. Report IPP 12/8) (similar to SRIM www.srim.org) and MARLOWE (RSICC Home Page. (https://rsicc.ornl.gov/codes/psr/psr1/psr-137.html) (accessed May, 2014)). The comparison of these sets of cascades gave a recombination distance equal to 12 Å which is significantly larger from the one we reported in Hou et al (2010 J. Nucl. Mater. 403 89) because, here, we used bulk cascades rather than surface cascades which produce more defects (Stoller 2002 J. Nucl. Mater. 307 935, Nordlund et al 1999 Nature 398 49). Investigations on the defect clustering aspect showed that the difference between BCA and MD cascades is considerably reduced after the annealing of the cascade debris at 473 K using our Object Kinetic Monte Carlo model, LAKIMOCA (Domain et al 2004 J. Nucl. Mater. 335 121). (paper)

  1. Zero sequences of holomorphic functions, representation of meromorphic functions. II. Entire functions

    International Nuclear Information System (INIS)

    Khabibullin, Bulat N

    2009-01-01

    Let Λ={λ k } be a sequence of points in the complex plane C and f a non-trivial entire function of finite order ρ and finite type σ such that f=0 on Λ. Upper bounds for functions such as the Weierstrass-Hadamard canonical product of order ρ constructed from the sequence Λ are obtained. Similar bounds for meromorphic functions are also derived. These results are used to estimate the radius of completeness of a system of exponentials in C. Bibliography: 26 titles.

  2. Applications of Some Classes of Sequences on Approximation of Functions (Signals by Almost Generalized Nörlund Means of Their Fourier Series

    Directory of Open Access Journals (Sweden)

    Xhevat Z. Krasniqi

    2015-11-01

    Full Text Available In this paper, using rest bounded variation sequences and head bounded variation sequences, some new results on approximation of functions (signals by almost generalized Nörlund means of their Fourier series are obtained. To our best knowledge this the first time to use such classes of sequences on approximations of the type treated in this paper. In addition, several corollaries are derived from our results as well as those obtained previously by others.

  3. Pd(II)-Catalyzed C–H Functionalizations Directed by Distal Weakly Coordinating Functional Groups

    Science.gov (United States)

    Li, Gang; Wan, Li; Zhang, Guofu; Leow, Dasheng; Spangler, Jillian

    2015-01-01

    Ortho-C(sp2)–H olefination and acetoxylation of broadly useful synthetic building blocks phenylacetyl Weinreb amides, esters, and ketones are developed without installing an additional directing group. The interplay between the distal weak coordination and the ligand-acceleration is crucial for these reactions to proceed under mild conditions. The tolerance of longer distance between the target C–H bonds and the directing functional groups also allows for the functionalizations of more distal C–H bonds in hydrocinnamoyl ketones, Weinreb amides and biphenyl Weinreb amides. Mechanistically, the coordination of these carbonyl groups and the bisdentate amino acid ligand with Pd(II) centers provides further evidence for our early hypothesis that the carbonyl groups of the potassium carboxylate is responsible for the directed C–H activation of carboxylic acids. PMID:25768039

  4. Sparse approximation with bases

    CERN Document Server

    2015-01-01

    This book systematically presents recent fundamental results on greedy approximation with respect to bases. Motivated by numerous applications, the last decade has seen great successes in studying nonlinear sparse approximation. Recent findings have established that greedy-type algorithms are suitable methods of nonlinear approximation in both sparse approximation with respect to bases and sparse approximation with respect to redundant systems. These insights, combined with some previous fundamental results, form the basis for constructing the theory of greedy approximation. Taking into account the theoretical and practical demand for this kind of theory, the book systematically elaborates a theoretical framework for greedy approximation and its applications.  The book addresses the needs of researchers working in numerical mathematics, harmonic analysis, and functional analysis. It quickly takes the reader from classical results to the latest frontier, but is written at the level of a graduate course and do...

  5. Ordered cones and approximation

    CERN Document Server

    Keimel, Klaus

    1992-01-01

    This book presents a unified approach to Korovkin-type approximation theorems. It includes classical material on the approximation of real-valuedfunctions as well as recent and new results on set-valued functions and stochastic processes, and on weighted approximation. The results are notonly of qualitative nature, but include quantitative bounds on the order of approximation. The book is addressed to researchers in functional analysis and approximation theory as well as to those that want to applythese methods in other fields. It is largely self- contained, but the readershould have a solid background in abstract functional analysis. The unified approach is based on a new notion of locally convex ordered cones that are not embeddable in vector spaces but allow Hahn-Banach type separation and extension theorems. This concept seems to be of independent interest.

  6. Approximate Likelihood

    CERN Multimedia

    CERN. Geneva

    2015-01-01

    Most physics results at the LHC end in a likelihood ratio test. This includes discovery and exclusion for searches as well as mass, cross-section, and coupling measurements. The use of Machine Learning (multivariate) algorithms in HEP is mainly restricted to searches, which can be reduced to classification between two fixed distributions: signal vs. background. I will show how we can extend the use of ML classifiers to distributions parameterized by physical quantities like masses and couplings as well as nuisance parameters associated to systematic uncertainties. This allows for one to approximate the likelihood ratio while still using a high dimensional feature vector for the data. Both the MEM and ABC approaches mentioned above aim to provide inference on model parameters (like cross-sections, masses, couplings, etc.). ABC is fundamentally tied Bayesian inference and focuses on the “likelihood free” setting where only a simulator is available and one cannot directly compute the likelihood for the dat...

  7. Diophantine approximation

    CERN Document Server

    Schmidt, Wolfgang M

    1980-01-01

    "In 1970, at the U. of Colorado, the author delivered a course of lectures on his famous generalization, then just established, relating to Roth's theorem on rational approxi- mations to algebraic numbers. The present volume is an ex- panded and up-dated version of the original mimeographed notes on the course. As an introduction to the author's own remarkable achievements relating to the Thue-Siegel-Roth theory, the text can hardly be bettered and the tract can already be regarded as a classic in its field."(Bull.LMS) "Schmidt's work on approximations by algebraic numbers belongs to the deepest and most satisfactory parts of number theory. These notes give the best accessible way to learn the subject. ... this book is highly recommended." (Mededelingen van het Wiskundig Genootschap)

  8. A simple low-computation-intensity model for approximating the distribution function of a sum of non-identical lognormals for financial applications

    Science.gov (United States)

    Messica, A.

    2016-10-01

    The probability distribution function of a weighted sum of non-identical lognormal random variables is required in various fields of science and engineering and specifically in finance for portfolio management as well as exotic options valuation. Unfortunately, it has no known closed form and therefore has to be approximated. Most of the approximations presented to date are complex as well as complicated for implementation. This paper presents a simple, and easy to implement, approximation method via modified moments matching and a polynomial asymptotic series expansion correction for a central limit theorem of a finite sum. The method results in an intuitively-appealing and computation-efficient approximation for a finite sum of lognormals of at least ten summands and naturally improves as the number of summands increases. The accuracy of the method is tested against the results of Monte Carlo simulationsand also compared against the standard central limit theorem andthe commonly practiced Markowitz' portfolio equations.

  9. Approximation techniques for engineers

    CERN Document Server

    Komzsik, Louis

    2006-01-01

    Presenting numerous examples, algorithms, and industrial applications, Approximation Techniques for Engineers is your complete guide to the major techniques used in modern engineering practice. Whether you need approximations for discrete data of continuous functions, or you''re looking for approximate solutions to engineering problems, everything you need is nestled between the covers of this book. Now you can benefit from Louis Komzsik''s years of industrial experience to gain a working knowledge of a vast array of approximation techniques through this complete and self-contained resource.

  10. Polystyrene with pendant mixed functional ruthenium(II)-terpyridine complexes

    NARCIS (Netherlands)

    Heller, M.; Schubert, U.S.

    2002-01-01

    A vinyl substituted 2,2:6,2-terpyridine and a mixed, bifunctional ruthenium(II)-terpyridine complex bearing a vinyl and a hydroxymethyl group are utilized as comonomers for radical copolymerization with styrene. The resulting polymers are characterized by means of UV-vis spectroscopy and gel

  11. (II) metal ions using phosphonate-functionalized polymer

    Indian Academy of Sciences (India)

    The metal binding was examined by the energy dispersive spectroscopy and scanning electron microscopy for the adsorbed Sr(II). Batch adsorption studies were performed by varying three parameters, namely initial pH, adsorbentdose and the contact time. The reaction kinetics was determined by the Langmuir, Freundlich, ...

  12. Calculus of Elementary Functions, Part II. Teacher's Commentary. Revised Edition.

    Science.gov (United States)

    Herriot, Sarah T.; And Others

    This course is intended for students who have a thorough knowledge of college preparatory mathematics, including algebra, axiomatic geometry, trigonometry, and analytic geometry. This teacher's guide is for Part II of the course. It is designed to follow Part I of the text. The guide contains background information, suggested instructional…

  13. Density functional study of the group II phosphide semiconductor compounds under hydrostatic pressure

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, Ali [Simulation Laboratory, Department of Physics, Faculty of Science, Shahrekord University, PB 115, Shahrekord (Iran, Islamic Republic of)], E-mail: mokhtari@sci.sku.ac.ir

    2008-04-02

    The full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method, as implemented in the suite of software WIEN2k, has been used to systematically investigate the structural and electronic properties of the group II phosphide semiconductor compounds M{sub 3}P{sub 2} (M = Be, Mg and Ca). The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). Internal parameters were optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The structural parameters, bulk modules, cohesive energy, band structures and density of states have been calculated and compared to the available experimental and theoretical results. These compounds are predicted to be semiconductors with the direct band gap of about 1.60, 2.55 and 2.62 eV for Be{sub 3}P{sub 2}, Mg{sub 3}P{sub 2} and Ca{sub 3}P{sub 2}, respectively. The effects of hydrostatic pressure on the behavior of band parameters such as band gap, valence bandwidths and anti-symmetric gap (the energy gap between two parts of the valence bands) are investigated using both GGA96 and EV-GGA. The contribution of s, p and d orbitals of different atoms to the density of states is discussed in detail.

  14. Density functional study of the group II phosphide semiconductor compounds under hydrostatic pressure

    International Nuclear Information System (INIS)

    Mokhtari, Ali

    2008-01-01

    The full-potential all-electron linearized augmented plane wave plus local orbital (FP-LAPW+lo) method, as implemented in the suite of software WIEN2k, has been used to systematically investigate the structural and electronic properties of the group II phosphide semiconductor compounds M 3 P 2 (M = Be, Mg and Ca). The exchange-correlation functional was approximated as a generalized gradient functional introduced by Perdew-Burke-Ernzerhof (GGA96) and Engel-Vosko (EV-GGA). Internal parameters were optimized by relaxing the atomic positions in the force directions using the Hellman-Feynman approach. The structural parameters, bulk modules, cohesive energy, band structures and density of states have been calculated and compared to the available experimental and theoretical results. These compounds are predicted to be semiconductors with the direct band gap of about 1.60, 2.55 and 2.62 eV for Be 3 P 2 , Mg 3 P 2 and Ca 3 P 2 , respectively. The effects of hydrostatic pressure on the behavior of band parameters such as band gap, valence bandwidths and anti-symmetric gap (the energy gap between two parts of the valence bands) are investigated using both GGA96 and EV-GGA. The contribution of s, p and d orbitals of different atoms to the density of states is discussed in detail

  15. The two-hole ground state of the Hubbard-Anderson model, approximated by a variational RVB-type wave function

    NARCIS (Netherlands)

    Traa, M.R.M.J.; Traa, M.R.M.J.; Caspers, W.J.; Caspers, W.J.; Banning, E.J.; Banning, E.J.

    1994-01-01

    In this paper the Hubbard-Anderson model on a square lattice with two holes is studied. The ground state (GS) is approximated by a variational RVB-type wave function. The holes interact by exchange of a localized spin excitation (SE), which is created or absorbed if a hole moves to a

  16. THE LOCAL [C ii] 158 μ m EMISSION LINE LUMINOSITY FUNCTION

    Energy Technology Data Exchange (ETDEWEB)

    Hemmati, Shoubaneh; Yan, Lin; Capak, Peter; Faisst, Andreas; Masters, Daniel [Infrared Processing and Analysis Center, Department of Astronomy, California Institute of Technology, 1200 E. California Blvd., Pasadena CA 91125 (United States); Diaz-Santos, Tanio [Nucleo de Astronomia de la Facultad de Ingenieria, Universidad Diego Portales, Av. Ejercito Libertador 441, Santiago (Chile); Armus, Lee, E-mail: shemmati@ipac.caltech.edu [Spitzer Science Center, Department of Astronomy, California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125 (United States)

    2017-01-01

    We present, for the first time, the local [C ii] 158 μ m emission line luminosity function measured using a sample of more than 500 galaxies from the Revised Bright Galaxy Sample. [C ii] luminosities are measured from the Herschel PACS observations of the Luminous Infrared Galaxies (LIRGs) in the Great Observatories All-sky LIRG Survey and estimated for the rest of the sample based on the far-infrared (far-IR) luminosity and color. The sample covers 91.3% of the sky and is complete at S{sub 60μm} > 5.24 Jy. We calculate the completeness as a function of [C ii] line luminosity and distance, based on the far-IR color and flux densities. The [C ii] luminosity function is constrained in the range ∼10{sup 7–9} L{sub ⊙} from both the 1/ V{sub max} and a maximum likelihood methods. The shape of our derived [C ii] emission line luminosity function agrees well with the IR luminosity function. For the CO(1-0) and [C ii] luminosity functions to agree, we propose a varying ratio of [C ii]/CO(1-0) as a function of CO luminosity, with larger ratios for fainter CO luminosities. Limited [C ii] high-redshift observations as well as estimates based on the IR and UV luminosity functions are suggestive of an evolution in the [C ii] luminosity function similar to the evolution trend of the cosmic star formation rate density. Deep surveys using the Atacama Large Millimeter Array with full capability will be able to confirm this prediction.

  17. Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: application to random elliptic PDEs

    KAUST Repository

    Nobile, F.

    2015-10-30

    In this work we provide a convergence analysis for the quasi-optimal version of the sparse-grids stochastic collocation method we presented in a previous work: “On the optimal polynomial approximation of stochastic PDEs by Galerkin and collocation methods” (Beck et al., Math Models Methods Appl Sci 22(09), 2012). The construction of a sparse grid is recast into a knapsack problem: a profit is assigned to each hierarchical surplus and only the most profitable ones are added to the sparse grid. The convergence rate of the sparse grid approximation error with respect to the number of points in the grid is then shown to depend on weighted summability properties of the sequence of profits. This is a very general argument that can be applied to sparse grids built with any uni-variate family of points, both nested and non-nested. As an example, we apply such quasi-optimal sparse grids to the solution of a particular elliptic PDE with stochastic diffusion coefficients, namely the “inclusions problem”: we detail the convergence estimates obtained in this case using polynomial interpolation on either nested (Clenshaw–Curtis) or non-nested (Gauss–Legendre) abscissas, verify their sharpness numerically, and compare the performance of the resulting quasi-optimal grids with a few alternative sparse-grid construction schemes recently proposed in the literature.

  18. Convergence of quasi-optimal sparse-grid approximation of Hilbert-space-valued functions: application to random elliptic PDEs

    KAUST Repository

    Nobile, F.; Tamellini, L.; Tempone, Raul

    2015-01-01

    In this work we provide a convergence analysis for the quasi-optimal version of the sparse-grids stochastic collocation method we presented in a previous work: “On the optimal polynomial approximation of stochastic PDEs by Galerkin and collocation methods” (Beck et al., Math Models Methods Appl Sci 22(09), 2012). The construction of a sparse grid is recast into a knapsack problem: a profit is assigned to each hierarchical surplus and only the most profitable ones are added to the sparse grid. The convergence rate of the sparse grid approximation error with respect to the number of points in the grid is then shown to depend on weighted summability properties of the sequence of profits. This is a very general argument that can be applied to sparse grids built with any uni-variate family of points, both nested and non-nested. As an example, we apply such quasi-optimal sparse grids to the solution of a particular elliptic PDE with stochastic diffusion coefficients, namely the “inclusions problem”: we detail the convergence estimates obtained in this case using polynomial interpolation on either nested (Clenshaw–Curtis) or non-nested (Gauss–Legendre) abscissas, verify their sharpness numerically, and compare the performance of the resulting quasi-optimal grids with a few alternative sparse-grid construction schemes recently proposed in the literature.

  19. Scavenger receptor AI/II truncation, lung function and COPD: a large population-based study

    DEFF Research Database (Denmark)

    Thomsen, M; Nordestgaard, B G; Tybjærg-Hansen, Anne

    2011-01-01

    The scavenger receptor A-I/II (SRA-I/II) on alveolar macrophages is involved in recognition and clearance of modified lipids and inhaled particulates. A rare variant of the SRA-I/II gene, Arg293X, truncates the distal collagen-like domain, which is essential for ligand recognition. We tested...... whether the Arg293X variant is associated with reduced lung function and risk of chronic obstructive pulmonary disease (COPD) in the general population....

  20. Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme.

    Science.gov (United States)

    Li, Shaohong L; Truhlar, Donald G

    2015-07-14

    Time-dependent density functional theory (TDDFT) with conventional local and hybrid functionals such as the local and hybrid generalized gradient approximations (GGA) seriously underestimates the excitation energies of Rydberg states, which limits its usefulness for applications such as spectroscopy and photochemistry. We present here a scheme that modifies the exchange-enhancement factor to improve GGA functionals for Rydberg excitations within the TDDFT framework while retaining their accuracy for valence excitations and for the thermochemical energetics calculated by ground-state density functional theory. The scheme is applied to a popular hybrid GGA functional and tested on data sets of valence and Rydberg excitations and atomization energies, and the results are encouraging. The scheme is simple and flexible. It can be used to correct existing functionals, and it can also be used as a strategy for the development of new functionals.

  1. An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions.

    Science.gov (United States)

    Cendagorta, Joseph R; Bačić, Zlatko; Tuckerman, Mark E

    2018-03-14

    We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

  2. An open-chain imaginary-time path-integral sampling approach to the calculation of approximate symmetrized quantum time correlation functions

    Science.gov (United States)

    Cendagorta, Joseph R.; Bačić, Zlatko; Tuckerman, Mark E.

    2018-03-01

    We introduce a scheme for approximating quantum time correlation functions numerically within the Feynman path integral formulation. Starting with the symmetrized version of the correlation function expressed as a discretized path integral, we introduce a change of integration variables often used in the derivation of trajectory-based semiclassical methods. In particular, we transform to sum and difference variables between forward and backward complex-time propagation paths. Once the transformation is performed, the potential energy is expanded in powers of the difference variables, which allows us to perform the integrals over these variables analytically. The manner in which this procedure is carried out results in an open-chain path integral (in the remaining sum variables) with a modified potential that is evaluated using imaginary-time path-integral sampling rather than requiring the generation of a large ensemble of trajectories. Consequently, any number of path integral sampling schemes can be employed to compute the remaining path integral, including Monte Carlo, path-integral molecular dynamics, or enhanced path-integral molecular dynamics. We believe that this approach constitutes a different perspective in semiclassical-type approximations to quantum time correlation functions. Importantly, we argue that our approximation can be systematically improved within a cumulant expansion formalism. We test this approximation on a set of one-dimensional problems that are commonly used to benchmark approximate quantum dynamical schemes. We show that the method is at least as accurate as the popular ring-polymer molecular dynamics technique and linearized semiclassical initial value representation for correlation functions of linear operators in most of these examples and improves the accuracy of correlation functions of nonlinear operators.

  3. Selective removal of cesium from aqueous solutions with nickel (II) hexacyanoferrate (III) functionalized agricultural residue–walnut shell

    International Nuclear Information System (INIS)

    Ding, Dahu; Lei, Zhongfang; Yang, Yingnan; Feng, Chuanping; Zhang, Zhenya

    2014-01-01

    Highlights: • Novel biosorbent for cesium removal was derived from agricultural residue. • It could remove cesium effectively from aqueous solution. • Large size of granules makes it easy to be separated from solutions. • The volume of used biosorbent could be significantly reduced after incineration. • Incinerated biosorbent has a low volume and a low cost final disposal. - Abstract: A novel nickel (II) hexacyanoferrate (III) functionalized agricultural residue-walnut shell (Ni II HCF III -WS) was developed to selectively remove cesium ion (Cs + ) from aqueous solutions. This paper showed the first integral study on Cs + removal behavior and waste reduction analysis by using biomass adsorption material. The results indicated that the removal process was rapid and reached saturation within 2 h. As a special characteristic of Ni II HCF III -WS, acidic condition was preferred for Cs + removal, which was useful for extending the application scope of the prepared biomass material in treating acidic radioactive liquid waste. The newly developed Ni II HCF III -WS could selectively remove Cs + though the coexisting ions (Na + and K + in this study) exhibited negative effects. In addition, approximately 99.8% (in volume) of the liquid waste was reduced by using Ni II HCF III -WS and furthermore 91.9% (in volume) of the spent biomass material (Cs-Ni II HCF III -WS) was reduced after incineration (at 500 °C for 2 h). Due to its relatively high distribution coefficient and significant volume reduction, Ni II HCF III -WS is expected to be a promising material for Cs + removal in practice

  4. Selective removal of cesium from aqueous solutions with nickel (II) hexacyanoferrate (III) functionalized agricultural residue–walnut shell

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Dahu, E-mail: dingdahu@gmail.com [Graduate School of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8572 (Japan); Lei, Zhongfang; Yang, Yingnan [Graduate School of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8572 (Japan); Feng, Chuanping [School of Water Resources and Environment, China University of Geosciences (Beijing), Key Laboratory of Groundwater Circulation and Evolution, Ministry of Education, Beijing 100083 (China); Zhang, Zhenya, E-mail: zhang.zhenya.fu@u.tsukuba.ac.jp [Graduate School of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8572 (Japan)

    2014-04-01

    Highlights: • Novel biosorbent for cesium removal was derived from agricultural residue. • It could remove cesium effectively from aqueous solution. • Large size of granules makes it easy to be separated from solutions. • The volume of used biosorbent could be significantly reduced after incineration. • Incinerated biosorbent has a low volume and a low cost final disposal. - Abstract: A novel nickel (II) hexacyanoferrate (III) functionalized agricultural residue-walnut shell (Ni{sup II}HCF{sup III}-WS) was developed to selectively remove cesium ion (Cs{sup +}) from aqueous solutions. This paper showed the first integral study on Cs{sup +} removal behavior and waste reduction analysis by using biomass adsorption material. The results indicated that the removal process was rapid and reached saturation within 2 h. As a special characteristic of Ni{sup II}HCF{sup III}-WS, acidic condition was preferred for Cs{sup +} removal, which was useful for extending the application scope of the prepared biomass material in treating acidic radioactive liquid waste. The newly developed Ni{sup II}HCF{sup III}-WS could selectively remove Cs{sup +} though the coexisting ions (Na{sup +} and K{sup +} in this study) exhibited negative effects. In addition, approximately 99.8% (in volume) of the liquid waste was reduced by using Ni{sup II}HCF{sup III}-WS and furthermore 91.9% (in volume) of the spent biomass material (Cs-Ni{sup II}HCF{sup III}-WS) was reduced after incineration (at 500 °C for 2 h). Due to its relatively high distribution coefficient and significant volume reduction, Ni{sup II}HCF{sup III}-WS is expected to be a promising material for Cs{sup +} removal in practice.

  5. Functional evidence for alternative ANG II-forming pathways in hamster cardiovascular system

    NARCIS (Netherlands)

    Nishimura, H; Buikema, H; Baltatu, O; Ganten, D; Urata, H

    1998-01-01

    Like human chymase, hamster chymase is an ANG II-forming enzyme, but pathophysiological roles of chymase are still unknown. We determined the functional conversion of ANG I and [Pro(11), D-Ala(12)]ANG I, a chymase-selective substrate, to ANG II in the hamster cardiovascular system. ANG I and

  6. Self-similar factor approximants

    International Nuclear Information System (INIS)

    Gluzman, S.; Yukalov, V.I.; Sornette, D.

    2003-01-01

    The problem of reconstructing functions from their asymptotic expansions in powers of a small variable is addressed by deriving an improved type of approximants. The derivation is based on the self-similar approximation theory, which presents the passage from one approximant to another as the motion realized by a dynamical system with the property of group self-similarity. The derived approximants, because of their form, are called self-similar factor approximants. These complement the obtained earlier self-similar exponential approximants and self-similar root approximants. The specific feature of self-similar factor approximants is that their control functions, providing convergence of the computational algorithm, are completely defined from the accuracy-through-order conditions. These approximants contain the Pade approximants as a particular case, and in some limit they can be reduced to the self-similar exponential approximants previously introduced by two of us. It is proved that the self-similar factor approximants are able to reproduce exactly a wide class of functions, which include a variety of nonalgebraic functions. For other functions, not pertaining to this exactly reproducible class, the factor approximants provide very accurate approximations, whose accuracy surpasses significantly that of the most accurate Pade approximants. This is illustrated by a number of examples showing the generality and accuracy of the factor approximants even when conventional techniques meet serious difficulties

  7. Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states

    DEFF Research Database (Denmark)

    Senjean, Bruno; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2015-01-01

    Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is, in principle, very attractive but has been hard to use in practice. A practical model based on GOK-DFT for the calculation of electronic excitation energies is discussed. The model relies on two modifications of GOK-DFT: use...... promising results have been obtained for both single (including charge transfer) and double excitations with spin-independent short-range local and semilocal functionals. Even at the Kohn-Sham ensemble DFT level, which is recovered when the range-separation parameter is set to 0, LIM performs better than...

  8. Internal molecular dynamics of LaI3. I. Potential energy function of vibrational modes in harmonic and anharmonic approximations

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Girichev, G.V.; Smorodin, S.V.

    2007-01-01

    Scanning of potential energy surface in the LaI 3 molecule along normal coordinates are realized using the B3LYP/SDD,SDD method. The most anharmonicity is shown to have a potential function of non-planar oscillation ν 2 (A 2 ''). Effect of anharmonicity on the value of mean-square oscillation amplitudes and oscillation spectrum of the molecule is established. It is noted that the account of anharmonicity of potential functions leads to decreasing mean-square oscillation amplitudes [ru

  9. On Convex Quadratic Approximation

    NARCIS (Netherlands)

    den Hertog, D.; de Klerk, E.; Roos, J.

    2000-01-01

    In this paper we prove the counterintuitive result that the quadratic least squares approximation of a multivariate convex function in a finite set of points is not necessarily convex, even though it is convex for a univariate convex function. This result has many consequences both for the field of

  10. Frequency adaptation in controlled stochastic resonance utilizing delayed feedback method: two-pole approximation for response function.

    Science.gov (United States)

    Tutu, Hiroki

    2011-06-01

    Stochastic resonance (SR) enhanced by time-delayed feedback control is studied. The system in the absence of control is described by a Langevin equation for a bistable system, and possesses a usual SR response. The control with the feedback loop, the delay time of which equals to one-half of the period (2π/Ω) of the input signal, gives rise to a noise-induced oscillatory switching cycle between two states in the output time series, while its average frequency is just smaller than Ω in a small noise regime. As the noise intensity D approaches an appropriate level, the noise constructively works to adapt the frequency of the switching cycle to Ω, and this changes the dynamics into a state wherein the phase of the output signal is entrained to that of the input signal from its phase slipped state. The behavior is characterized by power loss of the external signal or response function. This paper deals with the response function based on a dichotomic model. A method of delay-coordinate series expansion, which reduces a non-Markovian transition probability flux to a series of memory fluxes on a discrete delay-coordinate system, is proposed. Its primitive implementation suggests that the method can be a potential tool for a systematic analysis of SR phenomenon with delayed feedback loop. We show that a D-dependent behavior of poles of a finite Laplace transform of the response function qualitatively characterizes the structure of the power loss, and we also show analytical results for the correlation function and the power spectral density.

  11. Two-Phase Iteration for Value Function Approximation and Hyperparameter Optimization in Gaussian-Kernel-Based Adaptive Critic Design

    OpenAIRE

    Chen, Xin; Xie, Penghuan; Xiong, Yonghua; He, Yong; Wu, Min

    2015-01-01

    Adaptive Dynamic Programming (ADP) with critic-actor architecture is an effective way to perform online learning control. To avoid the subjectivity in the design of a neural network that serves as a critic network, kernel-based adaptive critic design (ACD) was developed recently. There are two essential issues for a static kernel-based model: how to determine proper hyperparameters in advance and how to select right samples to describe the value function. They all rely on the assessment of sa...

  12. IRAS bright galaxy sample. II. The sample and luminosity function

    International Nuclear Information System (INIS)

    Soifer, B.T.; Sanders, D.B.; Neugebauer, G.; Madore, B.F.; Danielson, G.E.; David Dunlap Observatory, Richmond Hill, Canada; Palomar Observatory; California Institute of Technology, Pasadena)

    1987-01-01

    A statistically complete sample of 324 of the brightest infrared galaxies discovered at 60 microns in the IRAS all-sky survey is described. The results show that far-infrared emission is a significant luminosity component in the local universe, representing 25 percent of the luminosity emitted by stars in the same volume. Above 10 to the 11th solar luminosities, the infrared luminous galaxies are the dominant population of objects in the universe, being as numerous as the Seyfert galaxies and more numerous than quasars at higher luminosities. The infrared luminosity appears to be independent of the optical luminosity of galaxies. Most infrared bright galaxies appear to require much of the interstellar matter to be contributing to the observed infrared luminosity. Approximately 60-80 percent of the far-infrared luminosity of the local universe can be attributed, directly or indirectly, to recent or ongoing star formation. 67 references

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

    International Nuclear Information System (INIS)

    Manoliu, M.

    1998-01-01

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

  14. Spherical Approximation on Unit Sphere

    Directory of Open Access Journals (Sweden)

    Eman Samir Bhaya

    2018-01-01

    Full Text Available In this paper we introduce a Jackson type theorem for functions in LP spaces on sphere And study on best approximation of  functions in  spaces defined on unit sphere. our central problem is to describe the approximation behavior of functions in    spaces for  by modulus of smoothness of functions.

  15. Convergent sum of gradient expansion of the kinetic-energy density functional up to the sixth order term using Padé approximant

    Science.gov (United States)

    Sergeev, A.; Alharbi, F. H.; Jovanovic, R.; Kais, S.

    2016-04-01

    The gradient expansion of the kinetic energy density functional, when applied to atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the integral by replacing the asymptotic series including the sixth order term in the integrand by a rational function. Padé approximants show moderate improvements in accuracy in comparison with partial sums of the series. The results are discussed for atoms and Hooke’s law model for two-electron atoms.

  16. Endoribonuclease type II toxin-antitoxin systems: functional or selfish?

    Science.gov (United States)

    Ramisetty, Bhaskar Chandra Mohan; Santhosh, Ramachandran Sarojini

    2017-07-01

    Most bacterial genomes have multiple type II toxin-antitoxin systems (TAs) that encode two proteins which are referred to as a toxin and an antitoxin. Toxins inhibit a cellular process, while the interaction of the antitoxin with the toxin attenuates the toxin's activity. Endoribonuclease-encoding TAs cleave RNA in a sequence-dependent fashion, resulting in translational inhibition. To account for their prevalence and retention by bacterial genomes, TAs are credited with clinically significant phenomena, such as bacterial programmed cell death, persistence, biofilms and anti-addiction to plasmids. However, the programmed cell death and persistence hypotheses have been challenged because of conceptual, methodological and/or strain issues. In an alternative view, chromosomal TAs seem to be retained by virtue of addiction at two levels: via a poison-antidote combination (TA proteins) and via transcriptional reprogramming of the downstream core gene (due to integration). Any perturbation in the chromosomal TA operons could cause fitness loss due to polar effects on the downstream genes and hence be detrimental under natural conditions. The endoribonucleases encoding chromosomal TAs are most likely selfish DNA as they are retained by bacterial genomes, even though TAs do not confer a direct advantage via the TA proteins. TAs are likely used by various replicons as 'genetic arms' that allow the maintenance of themselves and associated genetic elements. TAs seem to be the 'selfish arms' that make the best use of the 'arms race' between bacterial genomes and plasmids.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-12-07

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

  18. Approximate estimation method of the degree of lanthanide tetr[ effect and application to the tetr[ effects in lanthanide ionic r[ii

    International Nuclear Information System (INIS)

    Minami, M.

    1998-01-01

    Fitting of qu[ratic curves to four defined subgroups of lanthanides shows that the tetr[ effects in Ln 3+ ionic r[ii with coordination number (CN) 6 are larger than those with CN 8. The features for the first tetr[ are peculiar compared with other three subgroups, with both CN. The observed facts can be explained in terms of configuration of 4f electron clouds and their interaction with ligands. (orig.)

  19. Two-Phase Iteration for Value Function Approximation and Hyperparameter Optimization in Gaussian-Kernel-Based Adaptive Critic Design

    Directory of Open Access Journals (Sweden)

    Xin Chen

    2015-01-01

    Full Text Available Adaptive Dynamic Programming (ADP with critic-actor architecture is an effective way to perform online learning control. To avoid the subjectivity in the design of a neural network that serves as a critic network, kernel-based adaptive critic design (ACD was developed recently. There are two essential issues for a static kernel-based model: how to determine proper hyperparameters in advance and how to select right samples to describe the value function. They all rely on the assessment of sample values. Based on the theoretical analysis, this paper presents a two-phase simultaneous learning method for a Gaussian-kernel-based critic network. It is able to estimate the values of samples without infinitively revisiting them. And the hyperparameters of the kernel model are optimized simultaneously. Based on the estimated sample values, the sample set can be refined by adding alternatives or deleting redundances. Combining this critic design with actor network, we present a Gaussian-kernel-based Adaptive Dynamic Programming (GK-ADP approach. Simulations are used to verify its feasibility, particularly the necessity of two-phase learning, the convergence characteristics, and the improvement of the system performance by using a varying sample set.

  20. Invariant subspaces in some function spaces on symmetric spaces. II

    International Nuclear Information System (INIS)

    Platonov, S S

    1998-01-01

    Let G be a semisimple connected Lie group with finite centre, K a maximal compact subgroup of G, and M=G/K a Riemannian symmetric space of non-compact type. We study the problem of describing the structure of closed linear subspaces in various function spaces on M that are invariant under the quasiregular representation of the group G. We consider the case when M is a symplectic symmetric space of rank 1

  1. Note on Nahm's partition function of the dual spectrum II

    CERN Document Server

    Minimi, M

    1977-01-01

    For pt.I see CERN publication TH2240. In part I, in considering the Nahm dual resonance mass spectra theory, it was noticed that there is another modular form; a generating function that transforms automorphically under T:w to -1/w and would realize the Veneziano dualism. The group structure associated with this form is studied since it appears, to the authors, to be more natural than Nahm's original. (6 refs).

  2. The properties of tagged lattice fluids: II. Velocity correlation functions

    International Nuclear Information System (INIS)

    Binder, P.M.; d'Humieres, D.; Poujol, L.

    1988-01-01

    We report preliminary measurements of the velocity autocorrelation function for a tagged particle in a lattice gas. These measurements agree with the Boltzmann-level theory. The Green-Kubo integration of these measurements agrees with theoretical predictions for the diffusion coefficient. To within the error bars of the simulations (3 /times/ 10/sup /minus/3/) we observe no long-time tails. 9 refs., 1 fig., 1 tab

  3. U.S. Department Of Energy's nuclear engineering education research: highlights of recent and current research-II. 1. Comparison of Angular Approximations for PWR Cell Calculations

    International Nuclear Information System (INIS)

    Smith, M.A.; Tsoulfanidis, N.; Lewis, E.E.; Palmiotti, G.

    2001-01-01

    Increasing computer power is allowing higher-order angular approximations to replace diffusion theory methods in whole core reactor physics computations. Spherical harmonic (P n ), simplified spherical harmonic (SP n ), and discrete ordinates (S n ) methods are capable of performing such calculations in three dimensions. Most advantages of such transport methods are gained by eliminating fuel assembly homogenization, thus allowing pin powers to be calculated directly. A further step, currently under investigation, is the elimination of spatial homogenization at the pin cell level as well. The fuel-moderator interfaces may be treated explicitly in P n , S n , or SP n calculations by applying triangular finite elements (FEM) to the spatial variables. Early results using a modified form of the VARIANT code, however, indicate that without pin cell homogenization, high-order angular approximations may be required to represent the lattice effects accurately within the whole-core calculations. To examine these lattice effects further, a modified form of VARIANT was created to use the spatial triangular finite element scheme. The program was set up to treat a single heterogeneous pin cell coupled with P n , SP n , or S n angular approximations. Additional modifications replaced the nodal interface approximations with exact reflected boundary conditions to increase the accuracy of the results. Several pressurized water reactor pin cells, taken from a previous benchmark specification, were examined. However, the results shown here focus only on the most severe case, i.e., a pin cell containing 8.7% mixed-oxide enriched fuel. The DRAGON collision probability code was used to collapse a 69-group cross-section library to a more manageable 7-group library that contained cross sections for the fuel-cladding mixture and for the water. Eigenvalue results are shown in Figs. 1 and 2 using the modified VARIANT code with P n , SP n , and S n angular approximations. A 7-group MCNP Monte

  4. Adsorption of lead(II) and copper(II) on activated carbon by complexation with surface functional groups

    International Nuclear Information System (INIS)

    Pesavento, Maria; Profumo, Antonella; Alberti, Giancarla; Conti, Fabio

    2003-01-01

    The adsorption of lead(II) and copper(II) on an activated carbon (Filtrasorb 300, Chemviron) was characterized assuming that it takes place by formation of complexes with functional groups, present in the activated carbon. Their concentration and conditional adsorption coefficients were determined for each metal by titration of the carbon in suspension in aqueous phase, at constant acidity, with the metal itself. For each titration point, the concentration of the metal in the solution phase after equilibration was determined, and the data were processed by the Ruzic linearization method, to obtain the concentration of the active sites involved in the sorption, and the conditional constant. The effect of the pH was also examined, in the range 4-6, obtaining that the adsorption increases at increasing pH. The protonation and adsorption constants were determined from the conditional adsorption coefficients obtained at the different acidities. The concentration of the active sites is 0.023 and 0.042 mmol g -1 , and the protonation constants are 1.0x10 6 and 4.6x10 4 M -1 for Pb(II) and Cu(II). The corresponding adsorption constants are respectively 1.4x10 5 and 6.3x10 3 M -1 . All the parameters are affected by a large uncertainty, probably due to the heterogeneity of the active groups in the activated carbon. Even if so, these parameters make it possible a good prediction of the adsorption in a wide range of conditions. Other sorption mechanism can be set up at different conditions, in particular at different pH, as it has been demonstrated in the case of copper(II)

  5. Adsorption of lead(II) and copper(II) on activated carbon by complexation with surface functional groups

    Energy Technology Data Exchange (ETDEWEB)

    Pesavento, Maria; Profumo, Antonella; Alberti, Giancarla; Conti, Fabio

    2003-03-17

    The adsorption of lead(II) and copper(II) on an activated carbon (Filtrasorb 300, Chemviron) was characterized assuming that it takes place by formation of complexes with functional groups, present in the activated carbon. Their concentration and conditional adsorption coefficients were determined for each metal by titration of the carbon in suspension in aqueous phase, at constant acidity, with the metal itself. For each titration point, the concentration of the metal in the solution phase after equilibration was determined, and the data were processed by the Ruzic linearization method, to obtain the concentration of the active sites involved in the sorption, and the conditional constant. The effect of the pH was also examined, in the range 4-6, obtaining that the adsorption increases at increasing pH. The protonation and adsorption constants were determined from the conditional adsorption coefficients obtained at the different acidities. The concentration of the active sites is 0.023 and 0.042 mmol g{sup -1}, and the protonation constants are 1.0x10{sup 6} and 4.6x10{sup 4} M{sup -1} for Pb(II) and Cu(II). The corresponding adsorption constants are respectively 1.4x10{sup 5} and 6.3x10{sup 3} M{sup -1}. All the parameters are affected by a large uncertainty, probably due to the heterogeneity of the active groups in the activated carbon. Even if so, these parameters make it possible a good prediction of the adsorption in a wide range of conditions. Other sorption mechanism can be set up at different conditions, in particular at different pH, as it has been demonstrated in the case of copper(II)

  6. Toda 3-point functions from topological strings II

    Energy Technology Data Exchange (ETDEWEB)

    Isachenkov, Mikhail [DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Mitev, Vladimir [Institut für Mathematik und Institut für Physik, Humboldt-Universität zu Berlin,IRIS Haus, Zum Großen Windkanal 6, 12489 Berlin (Germany); Pomoni, Elli [DESY Hamburg, Theory Group,Notkestrasse 85, D-22607 Hamburg (Germany); Physics Division, National Technical University of Athens,15780 Zografou Campus, Athens (Greece)

    2016-08-09

    In http://dx.doi.org/10.1007/JHEP06(2015)049 we proposed a formula for the 3-point structure constants of generic primary fields in the Toda field theory, derived using topological strings and the AGT-W correspondence from the partition functions of the non-Lagrangian T{sub N} theories on S{sup 4}. In this article, we obtain from it the well-known formula by Fateev and Litvinov and show that the degeneration on a first level of one of the three primary fields on the Toda side corresponds to a particular Higgsing of the T{sub N} theories.

  7. Peroxiredoxin II is an antioxidant enzyme that negatively regulates collagen-stimulated platelet function.

    Science.gov (United States)

    Jang, Ji Yong; Wang, Su Bin; Min, Ji Hyun; Chae, Yun Hee; Baek, Jin Young; Yu, Dae-Yeul; Chang, Tong-Shin

    2015-05-01

    Collagen-induced platelet signaling is mediated by binding to the primary receptor glycoprotein VI (GPVI). Reactive oxygen species produced in response to collagen have been found to be responsible for the propagation of GPVI signaling pathways in platelets. Therefore, it has been suggested that antioxidant enzymes could down-regulate GPVI-stimulated platelet activation. Although the antioxidant enzyme peroxiredoxin II (PrxII) has emerged as having a role in negatively regulating signaling through various receptors by eliminating H2O2 generated upon receptor stimulation, the function of PrxII in collagen-stimulated platelets is not known. We tested the hypothesis that PrxII negatively regulates collagen-stimulated platelet activation. We analyzed PrxII-deficient murine platelets. PrxII deficiency enhanced GPVI-mediated platelet activation through the defective elimination of H2O2 and the impaired protection of SH2 domain-containing tyrosine phosphatase 2 (SHP-2) against oxidative inactivation, which resulted in increased tyrosine phosphorylation of key components for the GPVI signaling cascade, including Syk, Btk, and phospholipase Cγ2. Interestingly, PrxII-mediated antioxidative protection of SHP-2 appeared to occur in the lipid rafts. PrxII-deficient platelets exhibited increased adhesion and aggregation upon collagen stimulation. Furthermore, in vivo experiments demonstrated that PrxII deficiency facilitated platelet-dependent thrombus formation in injured carotid arteries. This study reveals that PrxII functions as a protective antioxidant enzyme against collagen-stimulated platelet activation and platelet-dependent thrombosis. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  8. Iron(II)-catalyzed intramolecular aminohydroxylation of olefins with functionalized hydroxylamines.

    Science.gov (United States)

    Liu, Guan-Sai; Zhang, Yong-Qiang; Yuan, Yong-An; Xu, Hao

    2013-03-06

    A diastereoselective aminohydroxylation of olefins with a functionalized hydroxylamine is catalyzed by new iron(II) complexes. This efficient intramolecular process readily affords synthetically useful amino alcohols with excellent selectivity (dr up to > 20:1). Asymmetric catalysis with chiral iron(II) complexes and preliminary mechanistic studies reveal an iron nitrenoid is a possible intermediate that can undergo either aminohydroxylation or aziridination, and the selectivity can be controlled by careful selection of counteranion/ligand combinations.

  9. Functional design criteria for project W-252, phase II liquid effluent treatment and disposal. Revision 2

    International Nuclear Information System (INIS)

    Hatch, C.E.

    1995-05-01

    This document is the Functional Design Criteria for Project W-252. Project W-252 provides the scope to provide BAT/AKART (best available technology...) to 200 Liquid Effluent Phase II streams (B-Plant). This revision (Rev. 2) incorporates a major descoping of the project. The descoping was done to reflect a combination of budget cutting measures allowed by a less stringent regulatory posture toward the Phase II streams

  10. VENTURE: a code block for solving multigroup neutronics problems applying the finite-difference diffusion-theory approximation to neutron transport, version II

    International Nuclear Information System (INIS)

    Vondy, D.R.; Fowler, T.B.; Cunningham, G.W.

    1977-11-01

    The report documents the computer code block VENTURE designed to solve multigroup neutronics problems with application of the finite-difference diffusion-theory approximation to neutron transport (or alternatively simple P 1 ) in up to three-dimensional geometry. It uses and generates interface data files adopted in the cooperative effort sponsored by the Reactor Physics Branch of the Division of Reactor Research and Development of the Energy Research and Development Administration. Several different data handling procedures have been incorporated to provide considerable flexibility; it is possible to solve a wide variety of problems on a variety of computer configurations relatively efficiently

  11. VENTURE: a code block for solving multigroup neutronics problems applying the finite-difference diffusion-theory approximation to neutron transport, version II. [LMFBR

    Energy Technology Data Exchange (ETDEWEB)

    Vondy, D.R.; Fowler, T.B.; Cunningham, G.W.

    1977-11-01

    The report documents the computer code block VENTURE designed to solve multigroup neutronics problems with application of the finite-difference diffusion-theory approximation to neutron transport (or alternatively simple P/sub 1/) in up to three-dimensional geometry. It uses and generates interface data files adopted in the cooperative effort sponsored by the Reactor Physics Branch of the Division of Reactor Research and Development of the Energy Research and Development Administration. Several different data handling procedures have been incorporated to provide considerable flexibility; it is possible to solve a wide variety of problems on a variety of computer configurations relatively efficiently.

  12. Approximate Cores of a General Class of Economies. Part II. Set-Up Costs and Firm Formation in Coalition Production Economies,

    Science.gov (United States)

    1982-02-01

    r AAI1Z 608 YALE UNIV NEW HAVEN CT C OWLES FOUNDATION FOR RESEARC --ETC F/G 513 APPROXIMATE CORES 6F A GENERAL CLASS OF ECONOMIES. PART It. SET--ETC(U...theoretic models of the economy in strategic form are institutional. Markets and firms and even money are assumed to exist. Cooperative game theory can be...groups. Alternatively we can define firms and firms- in-being, specify the manner of trade in the markets , define what is meant by entry and exit and

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

    DEFF Research Database (Denmark)

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

    2013-01-01

    is almost quantitatively reproduced in the ZORA and ECP calculations. In addition, the effect of the exchange-correlation functional and one-electron basis set was studied by employing the two generalized gradient approximation (GGA) functionals, BLYP and PBE, as well as their hybrid version B3LYP and PBE0...

  14. Effect of gamma radiation on resting B lymphocytes. II. Functional characterization of the antigen-presentation defect

    International Nuclear Information System (INIS)

    Ashwell, J.D.; Jenkins, M.K.; Schwartz, R.H.

    1988-01-01

    The effect of radiation on three discrete Ag-presentation functions in resting B cells was examined: 1) Ag uptake and processing, 2) expression of processed Ag in the context of functional class II molecules, and 3) provision of necessary co-stimulatory, or second, signals. Analysis of radiation's effect on B cell presentation of intact vs fragmented Ag or its effect on presentation by Ag-pulsed B cells indicated that damage to Ag uptake and processing could not account for the bulk of the radiation-induced Ag-presentation defect. Experiments with phosphatidylinositol hydrolysis as an indirect measure of TCR occupancy suggested that irradiation caused a fairly rapid (within 1 to 2 h) decrease in the ability of the B cell APC to display a stimulatory combination of Ag and class II molecule. Ag dose-response analyses demonstrated that when presenting a fragment of the Ag pigeon cytochrome c to a T cell clone, 3000 rad-treated B cell APC were able to stimulate approximately 50% as much phosphatidylinositol turnover as unirradiated B cells. It was also found that, in contrast to their inability to initiate T cell proliferation, and similarly to chemically cross-linked splenocytes, heavily irradiated resting B cells plus Ag induced a state of Ag hyporesponsiveness in T cell clones. This effect on T cells had the same Ag- and MHC-specificity as did receptor occupancy required for proliferation, indicating that heavily irradiated resting B cells bear functional class II molecules. Co-culture of T cells with allogeneic B cells and syngeneic heavily irradiated B cells or chemically cross-linked splenic APC plus Ag resulted in T cell proliferation and interfered with the induction of the hyporesponsive state. This co-stimulatory function was radiosensitive in resting allogeneic B cells

  15. International Conference Approximation Theory XV

    CERN Document Server

    Schumaker, Larry

    2017-01-01

    These proceedings are based on papers presented at the international conference Approximation Theory XV, which was held May 22–25, 2016 in San Antonio, Texas. The conference was the fifteenth in a series of meetings in Approximation Theory held at various locations in the United States, and was attended by 146 participants. The book contains longer survey papers by some of the invited speakers covering topics such as compressive sensing, isogeometric analysis, and scaling limits of polynomials and entire functions of exponential type. The book also includes papers on a variety of current topics in Approximation Theory drawn from areas such as advances in kernel approximation with applications, approximation theory and algebraic geometry, multivariate splines for applications, practical function approximation, approximation of PDEs, wavelets and framelets with applications, approximation theory in signal processing, compressive sensing, rational interpolation, spline approximation in isogeometric analysis, a...

  16. Relationship between personality disorder functioning styles and the emotional states in bipolar I and II disorders.

    Directory of Open Access Journals (Sweden)

    Jiashu Yao

    Full Text Available Bipolar disorder types I (BD I and II (BD II behave differently in clinical manifestations, normal personality traits, responses to pharmacotherapies, biochemical backgrounds and neuroimaging activations. How the varied emotional states of BD I and II are related to the comorbid personality disorders remains to be settled.We therefore administered the Plutchick - van Praag Depression Inventory (PVP, the Mood Disorder Questionnaire (MDQ, the Hypomanic Checklist-32 (HCL-32, and the Parker Personality Measure (PERM in 37 patients with BD I, 34 BD II, and in 76 healthy volunteers.Compared to the healthy volunteers, patients with BD I and II scored higher on some PERM styles, PVP, MDQ and HCL-32 scales. In BD I, the PERM Borderline style predicted the PVP scale; and Antisocial predicted HCL-32. In BD II, Borderline, Dependent, Paranoid (- and Schizoid (- predicted PVP; Borderline predicted MDQ; Passive-Aggressive and Schizoid (- predicted HCL-32. In controls, Borderline and Narcissistic (- predicted PVP; Borderline and Dependent (- predicted MDQ.Besides confirming the different predictability of the 11 functioning styles of personality disorder to BD I and II, we found that the prediction was more common in BD II, which might underlie its higher risk of suicide and poorer treatment outcome.

  17. Relationship between Personality Disorder Functioning Styles and the Emotional States in Bipolar I and II Disorders

    Science.gov (United States)

    Yao, Jiashu; Xu, You; Qin, Yanhua; Liu, Jing; Shen, Yuedi; Wang, Wei; Chen, Wei

    2015-01-01

    Background Bipolar disorder types I (BD I) and II (BD II) behave differently in clinical manifestations, normal personality traits, responses to pharmacotherapies, biochemical backgrounds and neuroimaging activations. How the varied emotional states of BD I and II are related to the comorbid personality disorders remains to be settled. Methods We therefore administered the Plutchick – van Praag Depression Inventory (PVP), the Mood Disorder Questionnaire (MDQ), the Hypomanic Checklist-32 (HCL-32), and the Parker Personality Measure (PERM) in 37 patients with BD I, 34 BD II, and in 76 healthy volunteers. Results Compared to the healthy volunteers, patients with BD I and II scored higher on some PERM styles, PVP, MDQ and HCL-32 scales. In BD I, the PERM Borderline style predicted the PVP scale; and Antisocial predicted HCL-32. In BD II, Borderline, Dependant, Paranoid (-) and Schizoid (-) predicted PVP; Borderline predicted MDQ; Passive-Aggressive and Schizoid (-) predicted HCL-32. In controls, Borderline and Narcissistic (-) predicted PVP; Borderline and Dependant (-) predicted MDQ. Conclusion Besides confirming the different predictability of the 11 functioning styles of personality disorder to BD I and II, we found that the prediction was more common in BD II, which might underlie its higher risk of suicide and poorer treatment outcome. PMID:25625553

  18. Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

    Energy Technology Data Exchange (ETDEWEB)

    Rüger, Robert, E-mail: rueger@scm.com [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Lenthe, Erik van [Scientific Computing & Modelling NV, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands); Heine, Thomas [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstr. 2, 04103 Leipzig (Germany); Visscher, Lucas [Department of Theoretical Chemistry, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

    2016-05-14

    We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method termed time-dependent density functional theory TD-DFT+TB does not rely on the DFTB parametrization and is therefore applicable to systems involving all combinations of elements. We show that the new method yields UV/Vis absorption spectra that are in excellent agreement with computationally much more expensive TD-DFT calculations. Errors in vertical excitation energies are reduced by a factor of two compared to TD-DFTB.

  19. Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

    Science.gov (United States)

    Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

    2018-04-01

    Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

  20. Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

    Science.gov (United States)

    Cioslowski, Jerzy; Strasburger, Krzysztof

    2018-04-01

    Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

  1. Hierarchical low-rank approximation for high dimensional approximation

    KAUST Repository

    Nouy, Anthony

    2016-01-01

    Tensor methods are among the most prominent tools for the numerical solution of high-dimensional problems where functions of multiple variables have to be approximated. Such high-dimensional approximation problems naturally arise in stochastic analysis and uncertainty quantification. In many practical situations, the approximation of high-dimensional functions is made computationally tractable by using rank-structured approximations. In this talk, we present algorithms for the approximation in hierarchical tensor format using statistical methods. Sparse representations in a given tensor format are obtained with adaptive or convex relaxation methods, with a selection of parameters using crossvalidation methods.

  2. Hierarchical low-rank approximation for high dimensional approximation

    KAUST Repository

    Nouy, Anthony

    2016-01-07

    Tensor methods are among the most prominent tools for the numerical solution of high-dimensional problems where functions of multiple variables have to be approximated. Such high-dimensional approximation problems naturally arise in stochastic analysis and uncertainty quantification. In many practical situations, the approximation of high-dimensional functions is made computationally tractable by using rank-structured approximations. In this talk, we present algorithms for the approximation in hierarchical tensor format using statistical methods. Sparse representations in a given tensor format are obtained with adaptive or convex relaxation methods, with a selection of parameters using crossvalidation methods.

  3. Reliable Function Approximation and Estimation

    Science.gov (United States)

    2016-08-16

    compressed sensing results to a wide class of infinite -dimensional problems. We discuss four key application domains for the methods developed in this... infinite -dimensional problems. We discuss four key findings arising from this project, as related to uncertainty quantification, image processing, matrix...compressed sensing results to a wide class of infinite -dimensional problems. We discuss four key application domains for the methods developed in this project

  4. Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

    Science.gov (United States)

    Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

    2018-06-01

    The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

  5. Removal of Cu(II) metal ions from aqueous solution by amine functionalized magnetic nanoparticles

    Science.gov (United States)

    Kothavale, V. P.; Karade, V. C.; Waifalkar, P. P.; Sahoo, Subasa C.; Patil, P. S.; Patil, P. B.

    2018-04-01

    The adsorption behavior of Cu(II) metal cations was investigated on the amine functionalized magnetic nanoparticles (MNPs). TheMNPs were synthesized by thesolvothermal method and functionalized with (3-Aminopropyl)triethoxysilane (APTES). MNPs were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM) and vibrating sample magnetometer (VSM). The MNPs have pure magnetite phase with particle size around 10-12 nm. MNPs exhibits superparamagnetic behavior with asaturation magnetization of 68 emu/g. The maximum 38 % removal efficiency was obtained for Cu(II) metal ions from the aqueous solution.

  6. Structure and Function of Cu(I)- and Zn(II)-ATPases

    DEFF Research Database (Denmark)

    Sitsel, Oleg; Grønberg, Christina; Autzen, Henriette Elisabeth

    2015-01-01

    Copper and zinc are micronutrients essential for the function of many enzymes while also being toxic at elevated concentrations. Cu(I)- and Zn(II)-transporting P-type ATPases of subclass 1B are of key importance for the homeostasis of these transition metals, allowing ion transport across cellular...... membranes at the expense of ATP. Recent biochemical studies and crystal structures have significantly improved our understanding of the transport mechanisms of these proteins, but many details about their structure and function remain elusive. Here we compare the Cu(I)- and Zn(II)-ATPases, scrutinizing...

  7. Exact constants in approximation theory

    CERN Document Server

    Korneichuk, N

    1991-01-01

    This book is intended as a self-contained introduction for non-specialists, or as a reference work for experts, to the particular area of approximation theory that is concerned with exact constants. The results apply mainly to extremal problems in approximation theory, which in turn are closely related to numerical analysis and optimization. The book encompasses a wide range of questions and problems: best approximation by polynomials and splines; linear approximation methods, such as spline-approximation; optimal reconstruction of functions and linear functionals. Many of the results are base

  8. A novel fluorescent array for mercury (II) ion in aqueous solution with functionalized cadmium selenide nanoclusters

    International Nuclear Information System (INIS)

    Chen Jinlong; Gao Yingchun; Xu, ZhiBing; Wu, GenHua; Chen, YouCun; Zhu, ChangQing

    2006-01-01

    Mono-disperse CdSe nanoclusters have been prepared facilely and functionalized with L-cysteine through two steps by using safe and low cost substances. They are water-soluble and biocompatible. Especially these functionalized quantum dots can be stably soluble in water more than for 30 days, and the intensity of fluorescence and absorbance was decreased less than 15% of fresh prepared CdSe colloids. These functionalized CdSe QDs exhibited strong specific affinity for mercury (II) through QDs interface functional groups. Based on the quenching of fluorescence signals of functionalized CdSe QDs at 530 nm and no obvious wavelength shift or no new emission band in present of Hg (II) at pH 7.75 of phosphate buffer solution, a simple, rapid and specific array for Hg (II) was proposed. In comparison with conventional organic fluorophores, these nanoparticles are brighter, more stable against photobleaching, and do not suffer from blinking. Under optimum conditions, the response of linearly proportional to the concentration of Hg (II) between 0 and 2.0 x 10 -6 mol L -1 , and the limit of detection is 6.0 x 10 -9 mol L -1 . The relative standard deviation of six replicate measurements is 1.8% for 1.0 x 10 -7 mol L -1 Hg (II). The mechanism of reaction is also discussed. The proposed method was successfully applied for Hg (II) detection in four real samples with a satisfactory result that was obtained by cold vapor atomic fluorescence spectrometry (CV-AFS)

  9. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  10. Bipolar disorder type I and II show distinct relationships between cortical thickness and executive function.

    Science.gov (United States)

    Abé, C; Rolstad, S; Petrovic, P; Ekman, C-J; Sparding, T; Ingvar, M; Landén, M

    2018-06-15

    Frontal cortical abnormalities and executive function impairment co-occur in bipolar disorder. Recent studies have shown that bipolar subtypes differ in the degree of structural and functional impairments. The relationships between cognitive performance and cortical integrity have not been clarified and might differ across patients with bipolar disorder type I, II, and healthy subjects. Using a vertex-wise whole-brain analysis, we investigated how cortical integrity, as measured by cortical thickness, correlates with executive performance in patients with bipolar disorder type I, II, and controls (N = 160). We found focal associations between executive function and cortical thickness in the medial prefrontal cortex in bipolar II patients and controls, but not in bipolar I disorder. In bipolar II patients, we observed additional correlations in lateral prefrontal and occipital regions. Our findings suggest that bipolar disorder patients show altered structure-function relationships, and importantly that those relationships may differ between bipolar subtypes. The findings are line with studies suggesting subtype-specific neurobiological and cognitive profiles. This study contributes to a better understanding of brain structure-function relationships in bipolar disorder and gives important insights into the neuropathophysiology of diagnostic subtypes. © 2018 The Authors Acta Psychiatrica Scandinavica Published by John Wiley & Sons Ltd.

  11. Extension of geometrical-optics approximation to on-axis Gaussian beam scattering. II. By a spheroidal particle with end-on incidence.

    Science.gov (United States)

    Xu, Feng; Ren, Kuan Fang; Cai, Xiaoshu; Shen, Jianqi

    2006-07-10

    On the basis of our previous work on the extension of the geometrical-optics approximation to Gaussian beam scattering by a spherical particle, we present a further extension of the method to the scattering of a transparent or absorbing spheroidal particle with the same symmetric axis as the incident beam. As was done for the spherical particle, the phase shifts of the emerging rays due to focal lines, optical path, and total reflection are carefully considered. The angular position of the geometric rainbow of primary order is theoretically predicted. Compared with our results, the Möbius prediction of the rainbow angle has a discrepancy of less than 0.5 degrees for a spheroidal droplet of aspect radio kappa within 0.95 and 1.05 and less than 2 degrees for kappa within 0.89 and 1.11. The flux ratio index F, which qualitatively indicates the effect of a surface wave, is also studied and found to be dependent on the size, refractive index, and surface curvature of the particle.

  12. Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

    Science.gov (United States)

    Garza, Alejandro J.; Bulik, Ireneusz W.; Alencar, Ana G. Sousa; Sun, Jianwei; Perdew, John P.; Scuseria, Gustavo E.

    2016-04-01

    Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic correlation. In fact, CCD0 and BD0 do not account for any contributions from multielectron excitations involving only same-spin electrons at all. We exploit this feature to add - without introducing double counting, self-interaction, or increase in cost - the missing correlation to these methods via meta-GGA (generalised gradient approximation) density functionals (Tao-Perdew-Staroverov-Scuseria and strongly constrained and appropriately normed). Furthermore, we improve upon these CCD0+DFT blends by invoking range separation: the short- and long-range correlations absent in CCD0/BD0 are evaluated with density functional theory and the direct random phase approximation, respectively. This corrects the description of long-range van der Waals forces. Comprehensive benchmarking shows that the combinations presented here are very accurate for weakly correlated systems, while also providing a reasonable description of strongly correlated problems without resorting to symmetry breaking.

  13. Diophantine approximation and badly approximable sets

    DEFF Research Database (Denmark)

    Kristensen, S.; Thorn, R.; Velani, S.

    2006-01-01

    . The classical set Bad of `badly approximable' numbers in the theory of Diophantine approximation falls within our framework as do the sets Bad(i,j) of simultaneously badly approximable numbers. Under various natural conditions we prove that the badly approximable subsets of Omega have full Hausdorff dimension...

  14. Consumer preference in ranking walking function utilizing the walking index for spinal cord injury II.

    Science.gov (United States)

    Patrick, M; Ditunno, P; Ditunno, J F; Marino, R J; Scivoletto, G; Lam, T; Loffree, J; Tamburella, F; Leiby, B

    2011-12-01

    Blinded rank ordering. To determine consumer preference in walking function utilizing the walking Index for spinal cord injury II (WISCI II) in individuals with spinal cord injury (SCI)from the Canada, the Italy and the United States of America. In all, 42 consumers with incomplete SCI (25 cervical, 12 thoracic, 5 lumbar) from Canada (12/42), Italy (14/42) and the United States of America (16/42) ranked the 20 levels of the WISCI II scale by their individual preference for walking. Subjects were blinded to the original ranking of the WISCI II scale by clinical scientists. Photographs of each WISCI II level used in a previous pilot study were randomly shuffled and rank ordered. Percentile, conjoint/cluster and graphic analyses were performed. All three analyses illustrated consumer ranking followed a bimodal distribution. Ranking for two levels with physical assistance and two levels with a walker were bimodal with a difference of five to six ranks between consumer subgroups (quartile analysis). The larger cluster (N=20) showed preference for walking with assistance over the smaller cluster (N=12), whose preference was walking without assistance and more devices. In all, 64% (27/42) of consumers ranked WISCI II level with no devices or braces and 1 person assistance higher than multiple levels of the WISCI II requiring no assistance. These results were unexpected, as the hypothesis was that consumers would rank independent walking higher than walking with assistance. Consumer preference for walking function should be considered in addition to objective measures in designing SCI trials that use significant improvement in walking function as an outcome measure.

  15. Large-degree asymptotics of rational Painlevé-II functions: noncritical behaviour

    International Nuclear Information System (INIS)

    Buckingham, Robert J; Miller, Peter D

    2014-01-01

    Rational solutions of the inhomogeneous Painlevé-II equation and of a related coupled Painlevé-II system have recently arisen in studies of fluid vortices and of the sine-Gordon equation. For the sine-Gordon application in particular it is of interest to understand the large-degree asymptotic behaviour of the rational Painlevé-II functions. We explicitly compute the leading-order large-degree asymptotics of these two families of rational functions valid in the whole complex plane with the exception of a neighbourhood of a certain piecewise-smooth closed curve. We obtain rigorous error bounds by using the Deift–Zhou nonlinear steepest-descent method for Riemann–Hilbert problems. (paper)

  16. Characterization of Angiotensin II Molecular Determinants Involved in AT1 Receptor Functional Selectivity.

    Science.gov (United States)

    Domazet, Ivana; Holleran, Brian J; Richard, Alexandra; Vandenberghe, Camille; Lavigne, Pierre; Escher, Emanuel; Leduc, Richard; Guillemette, Gaétan

    2015-06-01

    The octapeptide angiotensin II (AngII) exerts a variety of cardiovascular effects through the activation of the AngII type 1 receptor (AT1), a G protein-coupled receptor. The AT1 receptor engages and activates several signaling pathways, including heterotrimeric G proteins Gq and G12, as well as the extracellular signal-regulated kinases (ERK) 1/2 pathway. Additionally, following stimulation, βarrestin is recruited to the AT1 receptor, leading to receptor desensitization. It is increasingly recognized that specific ligands selectively bind and favor the activation of some signaling pathways over others, a concept termed ligand bias or functional selectivity. A better understanding of the molecular basis of functional selectivity may lead to the development of better therapeutics with fewer adverse effects. In the present study, we developed assays allowing the measurement of six different signaling modalities of the AT1 receptor. Using a series of AngII peptide analogs that were modified in positions 1, 4, and 8, we sought to better characterize the molecular determinants of AngII that underlie functional selectivity of the AT1 receptor in human embryonic kidney 293 cells. The results reveal that position 1 of AngII does not confer functional selectivity, whereas position 4 confers a bias toward ERK signaling over Gq signaling, and position 8 confers a bias toward βarrestin recruitment over ERK activation and Gq signaling. Interestingly, the analogs modified in position 8 were also partial agonists of the protein kinase C (PKC)-dependent ERK pathway via atypical PKC isoforms PKCζ and PKCι. Copyright © 2015 by The American Society for Pharmacology and Experimental Therapeutics.

  17. WISC-IV and WIAT-II Profiles in Children with High-Functioning Autism

    Science.gov (United States)

    Mayes, Susan Dickerson; Calhoun, Susan L.

    2008-01-01

    Children with high-functioning autism earned above normal scores on the Wechsler Intelligence Scale for Children-Fourth Edition (WISC-IV) Perceptual Reasoning and Verbal Comprehension Indexes and below normal scores on the Working Memory and Processing Speed Indexes and Wechsler Individual Achievement Test-Second Edition (WIAT-II) Written…

  18. Pigment binding sites occupancy and functional architecture of the Photosystem II antenna complex Lhcb5

    NARCIS (Netherlands)

    Ballottari, M.; Mozzo, M.; Croce, R.; Morosinotto, T.; Bassi, R.

    2009-01-01

    Lhcb5 is an antenna protein that is highly conserved in plants and green algae. It is part of the inner layer of photosystem II antenna system retained in high light acclimated plants. To study the structure-function relation and the role of individual pigments in this complex, we (i) "knocked out"

  19. Efficient removal of cobalt(II) and strontium(II) metals from water using ethylene diamine tetra-acetic acid functionalized graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Amer, Hany; Moustafa, Wafaa M. [Nuclar Fuel Cycle Department, Nuclear and Radiological Regulatory Authority (NRRA), Naser City, Cairo (Egypt); Farghali, Ahmed A.; El Rouby, Waleed M.A. [Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PASA), Beni-Suef University (Egypt); Khalil, Waleed F. [Nuclar Fuel Cycle Department, Nuclear and Radiological Regulatory Authority (NRRA), Naser City, Cairo (Egypt); Materials Science and Nanotechnology Department, Faculty of Postgraduate Studies for Advanced Sciences (PASA), Beni-Suef University (Egypt)

    2017-12-04

    Graphene oxide (GO) with high specific surface area was prepared and functionalized with ethylene diamine tetra-acetic acid (EDTA). The as-prepared GO and the functionalized one (GO-EDTA) were characterized using high resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), and Raman spectroscopy. The as-prepared and EDTA functionalized GO were applied as adsorbent to remove strontium(II) and cobalt(II) from water. The results indicated that the prepared materials are efficient adsorbents for strontium(II) and cobalt(II) removal. The adsorption of Co{sup II} and Sr{sup II} under effects of contact time, temperature, and pH was investigated It is concluded that the maximum adsorption capacities of GO for Co{sup II} and Sr{sup II} were about 168 and 140 mg.g{sup -1}, whereas of GO-EDTA the values were about 197 and 158 mg.g{sup -1}, respectively. It is indicated that pH 6 and temperature 40 C are the best condition for Co{sup II} and Sr{sup II} removal from water. The application of Langmuir and Freundlich isotherms indicated that Langmuir isotherm is best fit for Co{sup II} and Sr{sup II} equilibrium adsorption. Adsorption kinetics were studied by applying pseudo first-order, pseudo second-order, and intraparticle diffusion models on the experimental data. The results proved that pseudo second-order model is the best represented adsorption kinetics. Appling the intraparticle diffusion regressions on the experimental data indicated that intraparticle diffusion involved in adsorption process, which was not the only rate-controlling step. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Pulmonary function testing in HTLV-I and HTLV-II infected humans: a cohort study

    Directory of Open Access Journals (Sweden)

    Garratty George

    2003-07-01

    Full Text Available Abstract Background HTLV-I infection has been linked to lung pathology and HTLV-II has been associated with an increased incidence of pneumonia and acute bronchitis. However it is unknown whether HTLV-I or -II infection alters pulmonary function. Methods We performed pulmonary function testing on HTLV-I, HTLV-II and HTLV seronegative subjects from the HTLV outcomes study (HOST, including vital capacity (VC, forced expiratory volume in one second (FEV1, and diffusing lung capacity for carbon monoxide (DLCO corrected for hemoglobin and lung volume. Multivariable analysis adjusted for differences in age, gender, race/ethnicity, height and smoking history. Results Mean (standard deviation pulmonary function values among the 257 subjects were as follows: FVC = 3.74 (0.89 L, FEV1 = 2.93 (0.67 L, DLCOcorr = 23.82 (5.89 ml/min/mmHg, alveolar ventilation (VA = 5.25 (1.20 L and DLCOcorr/VA = 4.54 (0.87 ml/min/mmHg/L. There were no differences in FVC, FEV1 and DLCOcorr/VA by HTLV status. For DLCOcorr, HTLV-I and HTLV-II subjects had slightly lower values than seronegatives, but neither difference was statistically significant after adjustment for confounding. Conclusions There was no difference in measured pulmonary function and diffusing capacity in generally healthy HTLV-I and HTLV-II subjects compared to seronegatives. These results suggest that previously described HTLV-associated abnormalities in bronchoalveolar cells and fluid may not affect pulmonary function.

  1. Derivation of the RPA (Random Phase Approximation) Equation of ATDDFT (Adiabatic Time Dependent Density Functional Ground State Response Theory) from an Excited State Variational Approach Based on the Ground State Functional.

    Science.gov (United States)

    Ziegler, Tom; Krykunov, Mykhaylo; Autschbach, Jochen

    2014-09-09

    The random phase approximation (RPA) equation of adiabatic time dependent density functional ground state response theory (ATDDFT) has been used extensively in studies of excited states. It extracts information about excited states from frequency dependent ground state response properties and avoids, thus, in an elegant way, direct Kohn-Sham calculations on excited states in accordance with the status of DFT as a ground state theory. Thus, excitation energies can be found as resonance poles of frequency dependent ground state polarizability from the eigenvalues of the RPA equation. ATDDFT is approximate in that it makes use of a frequency independent energy kernel derived from the ground state functional. It is shown in this study that one can derive the RPA equation of ATDDFT from a purely variational approach in which stationary states above the ground state are located using our constricted variational DFT (CV-DFT) method and the ground state functional. Thus, locating stationary states above the ground state due to one-electron excitations with a ground state functional is completely equivalent to solving the RPA equation of TDDFT employing the same functional. The present study is an extension of a previous work in which we demonstrated the equivalence between ATDDFT and CV-DFT within the Tamm-Dancoff approximation.

  2. Finite elements and approximation

    CERN Document Server

    Zienkiewicz, O C

    2006-01-01

    A powerful tool for the approximate solution of differential equations, the finite element is extensively used in industry and research. This book offers students of engineering and physics a comprehensive view of the principles involved, with numerous illustrative examples and exercises.Starting with continuum boundary value problems and the need for numerical discretization, the text examines finite difference methods, weighted residual methods in the context of continuous trial functions, and piecewise defined trial functions and the finite element method. Additional topics include higher o

  3. Treatment with salvianolic acid B restores endothelial function in angiotensin II-induced hypertensive mice.

    Science.gov (United States)

    Ling, Wei Chih; Liu, Jian; Lau, Chi Wai; Murugan, Dharmani Devi; Mustafa, Mohd Rais; Huang, Yu

    2017-07-15

    Salvianolic acid B (Sal B) is one of the most abundant phenolic acids derived from the root of Danshen with potent anti-oxidative properties. The present study examined the vasoprotective effect of Sal B in hypertensive mice induced by angiotensin II (Ang II). Sal B (25mg/kg/day) was administered via oral gavage for 11days to Ang II (1.2mg/kg/day)-infused C57BL/6J mice (8-10weeks old). The vascular reactivity (both endothelium-dependent relaxations and contractions) in mouse arteries was examined by wire myography. The production of reactive oxygen species (ROS), protein level and localization of angiotensin AT 1 receptors and the proteins involved in ROS formation were evaluated using dihydroethidium (DHE) fluorescence, lucigenin-enhanced chemiluminescence, immunohistochemistry and Western blotting, respectively. The changes of ROS generating proteins were also assessed in vitro in human umbilical vein endothelial cells (HUVECs) exposed to Ang II with and without co-treatment with Sal B (0.1-10nM). Oral administration of Sal B reversed the Ang II-induced elevation of arterial systolic blood pressure in mice, augmented the impaired endothelium-dependent relaxations and attenuated the exaggerated endothelium-dependent contractions in both aortas and renal arteries of Ang II-infused mice. In addition, Sal B treatment normalized the elevated levels of AT 1 receptors, NADPH oxidase subunits (NOx-2 and NOx-4) and nitrotyrosine in arteries of Ang II-infused mice or in Ang II-treated HUVECs. In summary, the present study provided additional evidence demonstrating that Sal B treatment for 11days reverses the impaired endothelial function and with a marked inhibition of AT 1 receptor-dependent vascular oxidative stress. This vasoprotective and anti-oxidative action of Sal B most likely contributes to the anti-hypertensive action of the plant-derived compound. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. PTT functional recovery in early stage II PTTD after tendon balancing and calcaneal lengthening osteotomy.

    Science.gov (United States)

    Brilhault, Jean; Noël, Vincent

    2012-10-01

    The decision to offer surgery for Stage II posterior tibial tendon deficiency (PTTD) is a difficult one since orthotic treatment has been documented to be a viable alternative to surgery at this stage. Taking this into consideration we limited our treatment to bony realignment by a lengthening calcaneus Evans osteotomy and tendon balancing. The goal of the study was to clinically evaluate PTT functional recovery with this procedure. The patient population included 17 feet in 13 patients. Inclusion was limited to early Stage II PTTD flatfeet with grossly intact but deficient PTT. Deficiency was assessed by the lack of hindfoot inversion during single heel rise test. The surgical procedure included an Evans calcaneal opening wedge osteotomy with triceps surae and peroneus brevis tendon lengthening. PTT function at follow up was evaluated by an independent examiner. Evaluation was performed at an average of 4 (range, 2 to 6.3) years. One case presented postoperative subtalar pain that required subtalar fusion. Every foot could perform a single heel rise with 13 feet having active inversion of the hindfoot during elevation. The results of this study provide evidence of PTT functional recovery without augmentation in early Stage II. It challenges our understanding of early Stage II PTTD as well as the surgical guidelines recommending PTT augmentation at this specific stage.

  5. [Functional properties of taste bud cells. Mechanisms of afferent neurotransmission in Type II taste receptor cells].

    Science.gov (United States)

    Romanov, R A

    2013-01-01

    Taste Bud cells are heterogeneous in their morphology and functionality. These cells are responsible for sensing a wide variety of substances and for associating detected compounds with a different taste: bitter, sweet, salty, sour and umami. Today we know that each of the five basic tastes corresponds to distinct cell populations organized into three basic morpho-functional cell types. In addition, some receptor cells of the taste bud demonstrate glia-related functions. In this article we expand on some properties of these three morphological receptor cell types. Main focus is devoted to the Type II cells and unusual mechanism for afferent neurotransmission in these cells. Taste cells of the Type II consist of three populations detecting bitter, sweet and umami tastes, and, thus, evoke a serious scientific interest.

  6. Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Zuehlsdorff, T. J., E-mail: tjz21@cam.ac.uk; Payne, M. C. [Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Hine, N. D. M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Haynes, P. D. [Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom)

    2015-11-28

    We present a solution of the full time-dependent density-functional theory (TDDFT) eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The implementation relies on representing the occupied and unoccupied subspaces with two different sets of in situ optimised localised functions, yielding a very compact and efficient representation of the transition density matrix of the excitation with the accuracy associated with a systematic basis set. The TDDFT eigenvalue equation is solved using a preconditioned conjugate gradient algorithm that is very memory-efficient. The algorithm is validated on a small test molecule and a good agreement with results obtained from standard quantum chemistry packages is found, with the preconditioner yielding a significant improvement in convergence rates. The method developed in this work is then used to reproduce experimental results of the absorption spectrum of bacteriochlorophyll in an organic solvent, where it is demonstrated that the TDA fails to reproduce the main features of the low energy spectrum, while the full TDDFT equation yields results in good qualitative agreement with experimental data. Furthermore, the need for explicitly including parts of the solvent into the TDDFT calculations is highlighted, making the treatment of large system sizes necessary that are well within reach of the capabilities of the algorithm introduced here. Finally, the linear-scaling properties of the algorithm are demonstrated by computing the lowest excitation energy of bacteriochlorophyll in solution. The largest systems considered in this work are of the same order of magnitude as a variety of widely studied pigment-protein complexes, opening up the possibility of studying their properties without having to resort to any semiclassical approximations to parts of the protein environment.

  7. Prestack wavefield approximations

    KAUST Repository

    Alkhalifah, Tariq

    2013-01-01

    The double-square-root (DSR) relation offers a platform to perform prestack imaging using an extended single wavefield that honors the geometrical configuration between sources, receivers, and the image point, or in other words, prestack wavefields. Extrapolating such wavefields, nevertheless, suffers from limitations. Chief among them is the singularity associated with horizontally propagating waves. I have devised highly accurate approximations free of such singularities which are highly accurate. Specifically, I use Padé expansions with denominators given by a power series that is an order lower than that of the numerator, and thus, introduce a free variable to balance the series order and normalize the singularity. For the higher-order Padé approximation, the errors are negligible. Additional simplifications, like recasting the DSR formula as a function of scattering angle, allow for a singularity free form that is useful for constant-angle-gather imaging. A dynamic form of this DSR formula can be supported by kinematic evaluations of the scattering angle to provide efficient prestack wavefield construction. Applying a similar approximation to the dip angle yields an efficient 1D wave equation with the scattering and dip angles extracted from, for example, DSR ray tracing. Application to the complex Marmousi data set demonstrates that these approximations, although they may provide less than optimal results, allow for efficient and flexible implementations. © 2013 Society of Exploration Geophysicists.

  8. Prestack wavefield approximations

    KAUST Repository

    Alkhalifah, Tariq

    2013-09-01

    The double-square-root (DSR) relation offers a platform to perform prestack imaging using an extended single wavefield that honors the geometrical configuration between sources, receivers, and the image point, or in other words, prestack wavefields. Extrapolating such wavefields, nevertheless, suffers from limitations. Chief among them is the singularity associated with horizontally propagating waves. I have devised highly accurate approximations free of such singularities which are highly accurate. Specifically, I use Padé expansions with denominators given by a power series that is an order lower than that of the numerator, and thus, introduce a free variable to balance the series order and normalize the singularity. For the higher-order Padé approximation, the errors are negligible. Additional simplifications, like recasting the DSR formula as a function of scattering angle, allow for a singularity free form that is useful for constant-angle-gather imaging. A dynamic form of this DSR formula can be supported by kinematic evaluations of the scattering angle to provide efficient prestack wavefield construction. Applying a similar approximation to the dip angle yields an efficient 1D wave equation with the scattering and dip angles extracted from, for example, DSR ray tracing. Application to the complex Marmousi data set demonstrates that these approximations, although they may provide less than optimal results, allow for efficient and flexible implementations. © 2013 Society of Exploration Geophysicists.

  9. The long-term functional outcome of type II odontoid fractures managed non-operatively.

    LENUS (Irish Health Repository)

    Butler, J S

    2010-10-01

    Odontoid fractures currently account for 9-15% of all adult cervical spine fractures, with type II fractures accounting for the majority of these injuries. Despite recent advances in internal fixation techniques, the management of type II fractures still remains controversial with advocates still supporting non-rigid immobilization as the definitive treatment of these injuries. At the NSIU, over an 11-year period between 1 July 1996 and 30 June 2006, 66 patients (n = 66) were treated by external immobilization for type II odontoid fractures. The medical records, radiographs and CT scans of all patients identified were reviewed. Clinical follow-up evaluation was performed using the Cervical Spine Outcomes Questionnaire (CSOQ). The objectives of this study were to evaluate the long-term functional outcome of patients suffering isolated type II odontoid fractures managed non-operatively and to correlate patient age and device type with clinical and functional outcome. Of the 66 patients, there were 42 males and 24 females (M:F = 1.75:1) managed non-operatively for type II odontoid fractures. The mean follow-up time was 66 months. Advancing age was highly correlated with poorer long-term functional outcomes when assessing neck pain (r = 0.19, P = 0.1219), shoulder and arm pain (r = 0.41, P = 0.0007), physical symptoms (r = 0.25, P = 0.472), functional disability (r = 0.24, P = 0.0476) and psychological distress (r = 0.41, P = 0.0007). Patients >65 years displayed a higher rate of pseudoarthrosis (21.43 vs. 1.92%) and established non-union (7.14 vs. 0%) than patients <65 years. The non-operative management of type II odontoid fractures is an effective and satisfactory method of treating type II odontoid fractures, particularly those of a stable nature. However, patients of advancing age have been demonstrated to have significantly poorer functional outcomes in the long term. This may be linked to higher rates of non-union.

  10. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals.

  11. Adsorption characteristics of cadmium(II) onto functionalized poly(hydroxyethylmethacrylate)-grafted coconut coir pith.

    Science.gov (United States)

    Anirudhan, Thayyath Sreenivasan; Divya, Lekshmi; Rijith, Sreenivasan

    2010-07-01

    This study explored the feasibility of utilizing a novel adsorbent, poly(hydroxyethylmethacrylate)-grafted coconut coir pith with carboxyl functionality (PGCP-COOH) for the removal of cadmium(II) from water and wastewater. Maximum removal of 99.9% was observed for an initial concentration of 25 mg/L at pH 6.0 and adsorbent dose of 2.0 g/L. The first-order reversible kinetic model and Langmuir isotherm model were resulted in high correlation coefficients and described well the adsorption of Cd(II) onto PGCP-COOH. The complete removal of 22.4 mg/L Cd(II) from fertilizer industry wastewater was achieved by 2.0 g/L PGCP-COOH. The reusability of the PGCP-COOH for several cycles was demonstrated using 0.1 M HCl solution.

  12. Approximate Bayesian computation.

    Directory of Open Access Journals (Sweden)

    Mikael Sunnåker

    Full Text Available Approximate Bayesian computation (ABC constitutes a class of computational methods rooted in Bayesian statistics. In all model-based statistical inference, the likelihood function is of central importance, since it expresses the probability of the observed data under a particular statistical model, and thus quantifies the support data lend to particular values of parameters and to choices among different models. For simple models, an analytical formula for the likelihood function can typically be derived. However, for more complex models, an analytical formula might be elusive or the likelihood function might be computationally very costly to evaluate. ABC methods bypass the evaluation of the likelihood function. In this way, ABC methods widen the realm of models for which statistical inference can be considered. ABC methods are mathematically well-founded, but they inevitably make assumptions and approximations whose impact needs to be carefully assessed. Furthermore, the wider application domain of ABC exacerbates the challenges of parameter estimation and model selection. ABC has rapidly gained popularity over the last years and in particular for the analysis of complex problems arising in biological sciences (e.g., in population genetics, ecology, epidemiology, and systems biology.

  13. Dipeptidyl peptidase-II from probiotic Pediococcus acidilactici: Purification and functional characterization.

    Science.gov (United States)

    Gandhi, Dimpi; Chanalia, Preeti; Attri, Pooja; Dhanda, Suman

    2016-12-01

    Dipeptidylpeptidase-II (DPP-II, E.C. 3.4.14.2), an exopeptidase was purified 15.4 fold with specific activity and yield of 15.4U/mg/mL and 14.68% respectively by a simple two step procedure from a probiotic Pediococcus acidilactici. DPP-II is 38.7KDa homodimeric serine peptidase with involvement of His and subunit mass of 18.9KDa. The enzyme exhibited optimal activity at pH 7.0 and 37°C with activation energy of 24.97kJ/mol. The enzyme retained more than 90% activity upto 50°C thus adding industrial importance. DPP-II hydrolysed Lys-Ala-4mβNA with K M of 50μM and V max of 30.8nmol/mL/min. In-silico characterization studies of DPP-II on the basis of peptide fragments obtained by MALDI-TOF revealed an evolutionary relationship between DPP-II of prokaryotes and phosphate binding proteins. Secondary and three-dimensional structure of enzyme was also deduced by in-silico approach. Functional studies of DPP-II by TLC and HPLC-analysis of collagen degraded products revealed that enzyme action released free amino acids and other metabolites. Microscopic and SDS-PAGE analysis of enzyme treated analysis of chicken's chest muscle (meat) hydrolysis revealed change and hydrolysis of myofibrils. This may affect the flavor and texture of meat thereby suggesting its role in meat tenderization. Being a protein of LAB (Lactic acid bacteria), it is also expected to be safe. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. Low Horizontal Beta Function In Long Straights Of The NSLS-II Lattice

    International Nuclear Information System (INIS)

    Fanglei, L.; Bengtsson, J.; Guo, W.; Krinsky, S.; Li, Y.; Yang, L.

    2011-01-01

    The NSLS-II storage ring lattice is comprised of 30 DBA cells arranged in 15 superperiods. There are 15 long straight sections (9.3m) for injection, RF and insertion devices and 15 short straights (6.6m) for insertion devices. In the baseline lattice, the short straights have small horizontal and vertical beta functions but the long straights have large horizontal beta function optimized for injection. In this paper, we explore the possibility of maintaining three long straights with large horizontal beta function while providing the other 12 long straights with smaller horizontal beta function to optimize the brightness of insertion devices. Our study considers the possible linear lattice solutions as well as characterizing the nonlinear dynamics. Results are reported on optimization of dynamic aperture required for good injection efficiency and adequate Touschek lifetime. This paper discusses dynamic aperture optimization for the NSLS-II lattice with alternate high and low horizontal beta function in the long straights, which is proposed for the optimization of the brightness of insertion devices. The linear optics is optimized to meet the requirements of lattice function and source properties. Nonlinear optimization for a lattice with working point at (37.18, 16.2) is performed. Considering the realistic magnets errors and physical apertures, we calculate the frequency maps and plot the tune footprint. The results show that the lattice with high-low beta function has adequate dynamic aperture for good injection efficiency and sufficient Touschek lifetime.

  15. An improved saddlepoint approximation.

    Science.gov (United States)

    Gillespie, Colin S; Renshaw, Eric

    2007-08-01

    Given a set of third- or higher-order moments, not only is the saddlepoint approximation the only realistic 'family-free' technique available for constructing an associated probability distribution, but it is 'optimal' in the sense that it is based on the highly efficient numerical method of steepest descents. However, it suffers from the problem of not always yielding full support, and whilst [S. Wang, General saddlepoint approximations in the bootstrap, Prob. Stat. Lett. 27 (1992) 61.] neat scaling approach provides a solution to this hurdle, it leads to potentially inaccurate and aberrant results. We therefore propose several new ways of surmounting such difficulties, including: extending the inversion of the cumulant generating function to second-order; selecting an appropriate probability structure for higher-order cumulants (the standard moment closure procedure takes them to be zero); and, making subtle changes to the target cumulants and then optimising via the simplex algorithm.

  16. Functionalization of mesoporous silica membrane with a Schiff base fluorophore for Cu(II) ion sensing

    Energy Technology Data Exchange (ETDEWEB)

    Chen Xiaotong [Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku 980-8578, Sendai, Miyagi Prefecture (Japan); Department of Chemistry, Tsinghua University, Beijing 100084 (China); Yamaguchi, Akira [College of Science, Ibaraki University, Bunkyo 2-1-1, Mito, Ibaraki 310-8512 (Japan); Frontier Research Center for Applied Atomic Sciences, Ibaraki University, Tokai, Ibaraki 319-1106 (Japan); Namekawa, Manato [Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku 980-8578, Sendai, Miyagi Prefecture (Japan); Kamijo, Toshio [Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku 980-8578, Sendai, Miyagi Prefecture (Japan); Tsuruoka National College of Technology, Aza-Sawada, Tsuruoka 997-8511 (Japan); Teramae, Norio, E-mail: teramae@m.tohoku.ac.jp [Department of Chemistry, Graduate School of Science, Tohoku University, Aoba-ku 980-8578, Sendai, Miyagi Prefecture (Japan); Tong, Aijun, E-mail: tongaj@mail.tsinghua.edu.cn [Department of Chemistry, Tsinghua University, Beijing 100084 (China)

    2011-06-24

    Graphical abstract: Highlights: > A hybrid mesoporous membrane (SB-HMM) functionalized by Schiff base fluorophores was fabricated. > SB-HMM showed strong fluorescence with aggregation-induced emission enhancement properties. > SB-HMM was applicable for the detection of Cu(II) in an aqueous solution with good reversibility and reproducibility. - Abstract: A Schiff base (SB) immobilized hybrid mesoporous silica membrane (SB-HMM) was prepared by immobilizing a Schiff base onto the pore surface of mesoporous silica (pore size = 3.1 nm) embedded in the pores of a porous anodic alumina membrane. In contrast to the non-fluorescent analogous SB molecule in homogeneous solutions, SB-HMM exhibited intense fluorescence due to emission enhancement caused by aggregation of SB groups on the pore surface. The high quantum efficiency of the surface SB groups allows SB-HMM to function as a fluorescent sensor for Cu(II) ions in an aqueous solution with good sensitivity, selectivity and reproducibility. Under the optimal conditions described, the linear ranges of fluorescence intensity for Cu(II) are 1.2-13.8 (M (R{sup 2} = 0.993) and 19.4-60 (R{sup 2} = 0.992) (M. The limit of detection for Cu(II) is 0.8 {mu}M on basis of the definition by IUPAC (C{sub LOD} = 3.3S{sub b}/m).

  17. A transfer function type of simplified electrochemical model with modified boundary conditions and Padé approximation for Li-ion battery: Part 1. lithium concentration estimation

    Science.gov (United States)

    Yuan, Shifei; Jiang, Lei; Yin, Chengliang; Wu, Hongjie; Zhang, Xi

    2017-06-01

    To guarantee the safety, high efficiency and long lifetime for lithium-ion battery, an advanced battery management system requires a physics-meaningful yet computationally efficient battery model. The pseudo-two dimensional (P2D) electrochemical model can provide physical information about the lithium concentration and potential distributions across the cell dimension. However, the extensive computation burden caused by the temporal and spatial discretization limits its real-time application. In this research, we propose a new simplified electrochemical model (SEM) by modifying the boundary conditions for electrolyte diffusion equations, which significantly facilitates the analytical solving process. Then to obtain a reduced order transfer function, the Padé approximation method is adopted to simplify the derived transcendental impedance solution. The proposed model with the reduced order transfer function can be briefly computable and preserve physical meanings through the presence of parameters such as the solid/electrolyte diffusion coefficients (Ds&De) and particle radius. The simulation illustrates that the proposed simplified model maintains high accuracy for electrolyte phase concentration (Ce) predictions, saying 0.8% and 0.24% modeling error respectively, when compared to the rigorous model under 1C-rate pulse charge/discharge and urban dynamometer driving schedule (UDDS) profiles. Meanwhile, this simplified model yields significantly reduced computational burden, which benefits its real-time application.

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

    DEFF Research Database (Denmark)

    Siig, Oliver S; Kepp, Kasper P.

    2018-01-01

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

  19. Time constants and feedback transfer functions of EBR-II subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1986-01-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel

  20. Time constants and feedback transfer functions of EBR-II [Experimental Breeder Reactor] subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1986-09-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel

  1. Time constants and feedback transfer functions of EBR-II subassembly types

    International Nuclear Information System (INIS)

    Grimm, K.N.; Meneghetti, D.

    1987-01-01

    Time constants, feedback reactivity transfer functions and power coefficients are calculated for stereotypical subassemblies in the EBR-II reactor. These quantities are calculated from nodal reactivities obtained from a reactor kinetic code analysis for a step change in power. Due to the multiplicity of eigenvalues, there are several time constants for each nodal position in a subassembly. Compared with these calculated values are analytically derived values for the initial node of a given channel. (author)

  2. Polynomial approximation on polytopes

    CERN Document Server

    Totik, Vilmos

    2014-01-01

    Polynomial approximation on convex polytopes in \\mathbf{R}^d is considered in uniform and L^p-norms. For an appropriate modulus of smoothness matching direct and converse estimates are proven. In the L^p-case so called strong direct and converse results are also verified. The equivalence of the moduli of smoothness with an appropriate K-functional follows as a consequence. The results solve a problem that was left open since the mid 1980s when some of the present findings were established for special, so-called simple polytopes.

  3. A nanofiber functionalized with dithizone by co-electrospinning for lead (II) adsorption from aqueous media

    International Nuclear Information System (INIS)

    Deng, Jianjun; Kang, Xuejun; Chen, Liqin; Wang, Yu; Gu, Zhongze; Lu, Zuhong

    2011-01-01

    Highlights: ► We fabricated a composite electrospun nanofiber as a selective sorbent for lead (II) in PFSPE. ► The composite nanofiber was functionalized with the dithizone by co-electrospinning of the PS solution containing unbonded dithizone. ► The nanofiber was characterized by scanning electron microscope and IR spectra. ► We applied the nanofiber by packing in a cartridge. ► The nanofiber performed well in the absorption of lead (II) and was applied successfully in aqueous samples. - Abstract: An electrospun nanofiber was utilized as a sorbent in packed fiber solid phase extraction (PFSPE) for selective separation and preconcentration of lead (II). The nanofiber had a polystyrene (PS) backbone, which was functionalized with dithizone (DZ) by co-electrospinning of a PS solution containing DZ. The nanofiber exhibited its performance in a cartridge prepared by packing 5 mg of nanofiber. The nanofiber was characterized by a scanning electron microscope and IR spectra. The diameter of the nanofiber was less than 400 nm. After being activated by 2.0 mol L −1 NaOH aqueous solution, the nanofiber quantitatively sorbed lead (II) at pH 8.5, and the metal ion could be desorbed from it by three times of elution with a small volume of 0.1 mol L −1 HNO 3 aqueous solution. The breakthrough capacity was 16 μg mg −1 . The nanofiber could be used for concentration of lead (II) from water and other aqueous media, such as plasma with stable recovery in a simple and convenient manner.

  4. [Stomach and intestinal function after Bilroth-II resection with modified transversal anastomosis].

    Science.gov (United States)

    Zaĭtsev, V T; Egorov, I V; Grigorian, G O

    1994-01-01

    The functional peculiarities of transversal gastrointestinal anastomosis performed according to the modified method was investigated with the help of radiological method in 16 mongrel dogs, whom the stomach resection according to Bilroth-II was conducted. The emptying of gastric stump contents occurred in time with small portions. Its reflux into the afferent loop of intestine was not noted. The small intestine filling in was regular all the way. Complete restoration of motor-evacuating function of gastric stump and transit of contents down the small intestine loops was caused by the conduction of the proposed operative procedure.

  5. Functional studies in 79-year-olds. II. Upper extremity function.

    Science.gov (United States)

    Lundgren-Lindquist, B; Sperling, L

    1983-01-01

    As part of the Gerontological and Geriatric Population Study of 79-year-old people in Göteborg, a representative subsample comprising 112 women and 93 men took part in a study of upper extremity function. Thirty-eight per cent of the women and 37% of the men had disorders in the upper extremities. The investigation included tests of co-ordination, static strength in the key-grip and the transversal volar grip, power capacity in opening jars and a bottle, basal movements in the upper extremities in personal hygiene and dressing activities, function in the kitchen e.g. reaching shelves, manual tasks including tests of pronation and supination of the forearm. In the key-grip as well as in the transversal volar grip men showed a generally larger decrease in strength with age than women compared to 70-year-olds in a previous population study. Significant correlations were found between strength in the key-grip and the performance time in the test of co-ordination. Women produced about 66% of the muscular force of the men when opening jars. Significant correlations were found between strength in the transversal volar grip and the maximal torque for opening the jars. Female and male subjects who were not capable of handling the electric plug in the manual ability test had significantly weaker strength in the key-grip. The importance of designing products and adapting the environment so as to correspond to the functional capacity of the elderly, is emphasized.

  6. Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

    International Nuclear Information System (INIS)

    Oliveira, L.N.; Gross, E.K.U.; Kohn, W.

    1988-01-01

    The two density-functional methods of calculating excitation energies proposed in the preceding paper, combined with the recently formulated quasi-local-density approximation for the equiensemble exchange-correlation energy functional [W. Kohn, Phys. Rev. A 34, 737 (1986)], are applied to the He atom. Although the splittings between nearly degenerate levels with different angular momenta are badly overestimated, in both approaches the averages over angular momentum and spin of the experimental excitation energies measured from the ionization threshold are reproduced within a few percent. The computed self-consistent ensemble-averaged densities and the Kohn-Sham potentials associated with them are discussed

  7. The impact of functional jaw orthopedics in subjects with unfavorable Class II skeletal patterns.

    Science.gov (United States)

    Baccetti, Tiziano; McNamara, James A

    2010-01-01

    To evaluate the outcomes of functional jaw orthopedics (FJO) followed by fixed appliances in Class II patients showing cephalometric signs predictive of unfavorable responsiveness to orthopedic treatment. A total of 48 treated subjects (20 males, 28 females) with unfavorable Class II malocclusions were treated with FJO at the adolescent growth spurt, followed by fixed appliances. Treatment outcomes were compared with the growth changes in a matched control group of untreated subjects with "unfavorable" Class II malocclusions. A significant prevalence rate of successful outcome was recorded within the treated group (64.5%). When compared with the untreated controls, both the overall treated group and the successful treated subgroup revealed a significant reduction in maxillary growth and sagittal position, along with a significant enhancement in mandibular length, sagittal advancement of the mandible, and significant improvements in the maxillo-mandibular relationships. Both overjet and molar relation showed significant favorable changes in the treated group. FJO at the pubertal spurt followed by fixed appliances is a viable therapeutical option in patients with "unfavorable" Class II malocclusions, although skeletal changes are of minor entity. Copyright © 2010 Società Italiana di Ortodonzia SIDO. Published by Elsevier Srl. All rights reserved.

  8. Rollout sampling approximate policy iteration

    NARCIS (Netherlands)

    Dimitrakakis, C.; Lagoudakis, M.G.

    2008-01-01

    Several researchers have recently investigated the connection between reinforcement learning and classification. We are motivated by proposals of approximate policy iteration schemes without value functions, which focus on policy representation using classifiers and address policy learning as a

  9. A binomial truncation function proposed for the second-moment approximation of tight-binding potential and application in the ternary Ni-Hf-Ti system

    International Nuclear Information System (INIS)

    Li, J H; Dai, X D; Wang, T L; Liu, B X

    2007-01-01

    We propose a two-parameter binomial truncation function for the second-moment approximation of the tight-binding (TB-SMA) interatomic potential and illustrate in detail the procedure of constructing the potentials for binary and ternary transition metal systems. For the ternary Ni-Hf-Ti system, the lattice constants, cohesion energies, elastic constants and bulk moduli of six binary compounds, i.e. L1 2 Ni 3 Hf, NiHf 3 , Ni 3 Ti, NiTi 3 , Hf 3 Ti and HfTi 3 , are firstly acquired by ab initio calculations and then employed to derive the binomial-truncated TB-SMA Ni-Hf-Ti potential. Applying the ab initio derived Ni-Hf-Ti potential, the lattice constants, cohesive energy, elastic constants and bulk moduli of another six binary compounds, i.e. D0 3 NiHf 3 , NiTi 3 HfTi 3 , and B2 NiHf, NiTi, HfTi, and two ternary compounds, i.e. C1 b NiHfTi, L2 1 Ni 2 HfTi, are calculated, respectively. It is found that, for the eight binary compounds studied, the calculated lattice constants and cohesion energies are in excellent agreement with those directly acquired from ab initio calculations and that the elastic constants and bulk moduli calculated from the potential are also qualitatively consistent with the results from ab initio calculations

  10. Highly selective solid-phase extraction of trace Pd(II) by murexide functionalized halloysite nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Li Ruijun; He Qun; Hu Zheng; Zhang Shengrui [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, Lanzhou 730000 (China); Zhang Lijun [Faculty of Science and Engineer, Curtin University, Perth, WA 6845 (Australia); Chang Xijun, E-mail: lirj2010@lzu.edu.cn [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, Lanzhou 730000 (China)

    2012-02-03

    Graphical abstract: Murexide functionalized halloysite nanotubes have been developed to separate and concentrate trace Pd(II) from aqueous samples. Parameters that affected the sorption and elution efficiency were studied in column mode, and the new adsorbent presented high selectivity and adsorption capacity for the solid phase extraction of trace Pd(II). Highlights: Black-Right-Pointing-Pointer Murexide modified halloysite nanotubes as adsorbent has been reported originally. Black-Right-Pointing-Pointer This adsorbent has a unique selectivity for Pd(II) at pH 1.0. Black-Right-Pointing-Pointer This adsorbent had high adsorption capacity for Pd(II). Black-Right-Pointing-Pointer The precision and accuracy of the method are satisfactory. - Abstract: The originality on the high efficiency of murexide modified halloysite nanotubes as a new adsorbent of solid phase extraction has been reported to preconcentrate and separate Pd(II) in solution samples. The new adsorbent was confirmed by Fourier transformed infrared spectra, X-ray diffraction, scanning electron microscope, transmission electron microscope and N{sub 2} adsorption-desorption isotherms. Effective preconcentration conditions of analyte were examined using column procedures prior to detection by inductively coupled plasma-optical emission spectrometry (ICP-OES). The effects of pH, the amount of adsorbent, the sample flow rate and volume, the elution condition and the interfering ions were optimized in detail. Under the optimized conditions, Pd(II) could be retained on the column at pH 1.0 and quantitatively eluted by 2.5 mL of 0.01 mol L{sup -1} HCl-3% thiourea solution at a flow rate of 2.0 mL min{sup -1}. The analysis time was 5 min. An enrichment factor of 120 was accomplished. Common interfering ions did not interfere in both separation and determination. The maximum adsorption capacity of the adsorbent at optimum conditions was found to be 42.86 mg g{sup -1} for Pd(II). The detection limit (3{sigma}) of

  11. Highly selective solid-phase extraction of trace Pd(II) by murexide functionalized halloysite nanotubes

    International Nuclear Information System (INIS)

    Li Ruijun; He Qun; Hu Zheng; Zhang Shengrui; Zhang Lijun; Chang Xijun

    2012-01-01

    Graphical abstract: Murexide functionalized halloysite nanotubes have been developed to separate and concentrate trace Pd(II) from aqueous samples. Parameters that affected the sorption and elution efficiency were studied in column mode, and the new adsorbent presented high selectivity and adsorption capacity for the solid phase extraction of trace Pd(II). Highlights: ► Murexide modified halloysite nanotubes as adsorbent has been reported originally. ► This adsorbent has a unique selectivity for Pd(II) at pH 1.0. ► This adsorbent had high adsorption capacity for Pd(II). ► The precision and accuracy of the method are satisfactory. - Abstract: The originality on the high efficiency of murexide modified halloysite nanotubes as a new adsorbent of solid phase extraction has been reported to preconcentrate and separate Pd(II) in solution samples. The new adsorbent was confirmed by Fourier transformed infrared spectra, X-ray diffraction, scanning electron microscope, transmission electron microscope and N 2 adsorption–desorption isotherms. Effective preconcentration conditions of analyte were examined using column procedures prior to detection by inductively coupled plasma-optical emission spectrometry (ICP-OES). The effects of pH, the amount of adsorbent, the sample flow rate and volume, the elution condition and the interfering ions were optimized in detail. Under the optimized conditions, Pd(II) could be retained on the column at pH 1.0 and quantitatively eluted by 2.5 mL of 0.01 mol L −1 HCl–3% thiourea solution at a flow rate of 2.0 mL min −1 . The analysis time was 5 min. An enrichment factor of 120 was accomplished. Common interfering ions did not interfere in both separation and determination. The maximum adsorption capacity of the adsorbent at optimum conditions was found to be 42.86 mg g −1 for Pd(II). The detection limit (3σ) of the method was 0.29 ng mL −1 , and the relative standard deviation (RSD) was 3.1% (n = 11). The method was

  12. On a novel iterative method to compute polynomial approximations to Bessel functions of the first kind and its connection to the solution of fractional diffusion/diffusion-wave problems

    International Nuclear Information System (INIS)

    Yuste, Santos Bravo; Abad, Enrique

    2011-01-01

    We present an iterative method to obtain approximations to Bessel functions of the first kind J p (x) (p > -1) via the repeated application of an integral operator to an initial seed function f 0 (x). The class of seed functions f 0 (x) leading to sets of increasingly accurate approximations f n (x) is considerably large and includes any polynomial. When the operator is applied once to a polynomial of degree s, it yields a polynomial of degree s + 2, and so the iteration of this operator generates sets of increasingly better polynomial approximations of increasing degree. We focus on the set of polynomial approximations generated from the seed function f 0 (x) = 1. This set of polynomials is useful not only for the computation of J p (x) but also from a physical point of view, as it describes the long-time decay modes of certain fractional diffusion and diffusion-wave problems.

  13. Limitations of shallow nets approximation.

    Science.gov (United States)

    Lin, Shao-Bo

    2017-10-01

    In this paper, we aim at analyzing the approximation abilities of shallow networks in reproducing kernel Hilbert spaces (RKHSs). We prove that there is a probability measure such that the achievable lower bound for approximating by shallow nets can be realized for all functions in balls of reproducing kernel Hilbert space with high probability, which is different with the classical minimax approximation error estimates. This result together with the existing approximation results for deep nets shows the limitations for shallow nets and provides a theoretical explanation on why deep nets perform better than shallow nets. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Stability of Class II fixed functional appliance therapy—a systematic review and meta-analysis

    Science.gov (United States)

    von Bremen, Julia; Ruf, Sabine

    2016-01-01

    Summary Objectives: To systematically search for scientific evidence concerning the stability of treatment (Tx) results achieved by means of Class II fixed functional appliance therapy and to assess possible differences between appliances. Search Methods: An electronic search of databases and orthodontic journals was carried out (until December 2013), with supplemental hand searching. In addition to the names of all identified appliances, the term fixed functional was used in combination with each of the following search terms: long-term, post-Tx, relapse, retention, stability. Selection Criteria: To be included in the review, the articles had to contain clear data on: Class II Tx with a fixed functional appliance (>5 patients), post-Tx period ≥ 1 year, assessment of ANB angle, Wits appraisal, molar relationship, soft-tissue profile convexity excluding the nose, overjet and/or overbite. Data Collection and Analysis: The literature search revealed 20 scientific investigations which corresponded to only two of the 76 identified appliances (Herbst and Twin Force Bite Corrector). As only one publication was found for the Twin Force Bite Corrector, a meta-analysis could only be performed for Herbst Tx. The data were extracted, pooled and weighted according to the number of patients in each study. Results: The mean values for post-Tx relapse (percentages relative to the Tx changes) were: ANB angle 0.2 degrees (12.4 per cent), Wits appraisal 0.5mm (19.5 per cent), sagittal molar relationship 1.2mm/0.1 cusp widths (21.8 per cent /6.5 per cent); soft-tissue profile convexity excluding nose less than 0.1 degrees (1.0 per cent), overjet 1.8mm (26.2 per cent), overbite Class II:1 1.4mm (44.7 per cent), overbite Class II:2 1.0mm (22.2 per cent). Conclusions: The scientific evidence concerning the stability of Tx results is inexistent for most fixed functional appliances for Class II correction except for Herbst appliance Tx. Even if the evidence level of most included studies

  15. Approximate Dynamic Programming: Combining Regional and Local State Following Approximations.

    Science.gov (United States)

    Deptula, Patryk; Rosenfeld, Joel A; Kamalapurkar, Rushikesh; Dixon, Warren E

    2018-06-01

    An infinite-horizon optimal regulation problem for a control-affine deterministic system is solved online using a local state following (StaF) kernel and a regional model-based reinforcement learning (R-MBRL) method to approximate the value function. Unlike traditional methods such as R-MBRL that aim to approximate the value function over a large compact set, the StaF kernel approach aims to approximate the value function in a local neighborhood of the state that travels within a compact set. In this paper, the value function is approximated using a state-dependent convex combination of the StaF-based and the R-MBRL-based approximations. As the state enters a neighborhood containing the origin, the value function transitions from being approximated by the StaF approach to the R-MBRL approach. Semiglobal uniformly ultimately bounded (SGUUB) convergence of the system states to the origin is established using a Lyapunov-based analysis. Simulation results are provided for two, three, six, and ten-state dynamical systems to demonstrate the scalability and performance of the developed method.

  16. The Relationship Between Self-Efficacy and Sexual Function in Patients with Type II Diabetes

    Directory of Open Access Journals (Sweden)

    Samira Haddadi

    2016-09-01

    Full Text Available Background: Diabetes is a common chronic disease that is increasingly observed in almost all countries of the world. The treatment and prevention of diabetes largely depend on patients’ self-efficacy in performing self-care behaviors. Accordingly, the present study was conducted to examine the relationship between self-efficacy and sexual performance in patients with type II diabetes. Methods: In the present correlational study, 200 patients with type II diabetes (based on physicians’ diagnosis participated. Using convenience sampling method, the samples were selected out of the whole population of diabetic patients who referred to Shahid Bahonar and Rajaei Hospitals in the city of Karaj (Iran. The data were collected through a multi-faceted questionnaire covering demographic characteristics of the participants, the Diabetes Management Self-Efficacy Scale (DMSES, the Female Sexual Function Index (FSFI and the Male Sexual Function Index (MSFI. Then, the collected data were analyzed through Pearson correlation test, multiple linear regression analysis, independent t-test and ANOVA. Results: The results showed a positive significant relationship between self-efficacy and sexual function (p<0.001; regression coefficient of the predictor variable ‘self-efficacy’ was 0.217 (p<0.017. Conclusion:  Self-efficacy plays an important role in the lives of diabetic patients; it is also important in sexual performance of diabetic patients. Therefore, based on the results of this study, the significant relationship between self-efficacy and sexual function must be considered in the treatment of patients with type II diabetes.

  17. Coordination functionalization of graphene oxide with tetraazamacrocyclic complexes of nickel(II): Generation of paramagnetic centers

    Energy Technology Data Exchange (ETDEWEB)

    Basiuk, Vladimir A., E-mail: basiuk@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Alzate-Carvajal, Natalia [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Henao-Holguín, Laura V. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico); Rybak-Akimova, Elena V. [Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Basiuk, Elena V., E-mail: elbg1111@gmail.com [Department of Chemistry,Tufts University, 62 Talbot Avenue, Medford, MA 02155 (United States); Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México D.F. (Mexico)

    2016-05-15

    Highlights: • [Ni(cyclam)]{sup 2+} and [Ni(tet b)]{sup 2+} cations coordinate to carboxylic groups of GO. • The coordination takes place under basic conditions in aqueous-based medium. • The coordination results in the conversion from low-spin to high-spin Ni(II). • Functionalized GO samples were characterized by various instrumental techniques. - Abstract: We describe a novel approach to functionalization of graphene oxide (GO) which allows for a facile generation of paramagnetic centers from two diamagnetic components. Coordination attachment of [Ni(cyclam)]{sup 2+} or [Ni(tet b)]{sup 2+} tetraazamacrocyclic cations to carboxylic groups of GO takes place under basic conditions in aqueous-based reaction medium. The procedure is very straightforward and does not require high temperatures or other harsh conditions. Changing the coordination geometry of Ni(II) from square-planar tetracoordinated to pseudooctahedral hexacoordinated brings about the conversion from low-spin to high-spin state of the metal centers. Even though the content of tetraazamacrocyclic complexes in functionalized GO samples was found to be relatively low (nickel content of ca. 1 wt%, as determined by thermogravimetric analysis, elemental analysis and energy dispersive X-ray spectroscopy), room temperature magnetic susceptibility measurements easily detected the appearance of paramagnetic properties in GO + [Ni(cyclam)] and GO + [Ni(tet b)] nanohybrids, with effective magnetic moments of 1.95 BM and 2.2 BM for, respectively. According to density functional theory calculations, the main spin density is localized at the macrocyclic complexes, without considerable extension to graphene sheet, which suggests insignificant ferromagnetic coupling in the nanohybrids, in agreement with the results of magnetic susceptibility measurements. The coordination attachment of Ni(II) tetraazamacrocycles to GO results in considerable changes in Fourier-transform infrared and X-ray photoelectron spectra

  18. Study on the adsorption of Cu(II) by folic acid functionalized magnetic graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Cuicui [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Ge, Heyi, E-mail: geheyi@sina.com [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Zhao, Yueying [Shandong Xiaguang Industrial Co., Ltd., Jining 272000 (China); Liu, Shanshan; Zou, Yu; Zhang, Wenbo [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China)

    2017-02-01

    The folic acid functionalized magnetic graphene oxide (FA-mGO) as a new adsorbent has been synthesized in this work for the elimination of Cu(II) from waste water. The as-prepared FA-mGO was tested by SEM, TEM, particle size analyzer, FTIR, XRD, Roman spectrum, TGA and magnetic properties analyzer. Some factors, such as adsorbent dose, pH, contact time, initial concentration of adsorbate and temperature were explored. The results showed that the FA-mGO had the better adsorption performance than mGO. After 40 min, the adsorption equilibrium could be reached. Furthermore, the adsorption property obeyed the pseudo-second order kinetic model and the Temkin isotherms well. The maximum adsorption capacity was 283.29 mg/g for Cu(II) from Pseudo-second-order model at pH=5 and 318 K. The chelation action between FA and Cu(II) along with electrostatic incorporation between GO and Cu(II) determined the favourable adsorption property. Besides, thermodynamic studies results ∆G{sup 0}<0, ∆H{sup 0}>0, ∆S{sup 0}>0 suggested that the adsorption mechanism was an endothermic and spontaneous process essentially. Finally, desorption and reusability studies imply FA-mGO has an excellent reproducibility and is benefit to environmental protection and resource conservation. - Graphical abstract: Schematic illustration of preparing FA-mGO. - Highlights: • The FA-mGO was synthesized for the removal of Cu(II). • The chelation action and electrostatic incorporation determined the favourable adsorption property. • The adsorption property obeyed the pseudo-second-order and Temkin models well. • The adsorption mechanism was an endothermic and spontaneous process. • The FA-mGO has an excellent reproducibility.

  19. Molecular characterization of a nuclear topoisomerase II from Nicotiana tabacum that functionally complements a temperature-sensitive topoisomerase II yeast mutant.

    Science.gov (United States)

    Singh, B N; Mudgil, Yashwanti; Sopory, S K; Reddy, M K

    2003-07-01

    We have successfully expressed enzymatically active plant topoisomerase II in Escherichia coli for the first time, which has enabled its biochemical characterization. Using a PCR-based strategy, we obtained a full-length cDNA and the corresponding genomic clone of tobacco topoisomerase II. The genomic clone has 18 exons interrupted by 17 introns. Most of the 5' and 3' splice junctions follow the typical canonical consensus dinucleotide sequence GU-AG present in other plant introns. The position of introns and phasing with respect to primary amino acid sequence in tobacco TopII and Arabidopsis TopII are highly conserved, suggesting that the two genes are evolved from the common ancestral type II topoisomerase gene. The cDNA encodes a polypeptide of 1482 amino acids. The primary amino acid sequence shows a striking sequence similarity, preserving all the structural domains that are conserved among eukaryotic type II topoisomerases in an identical spatial order. We have expressed the full-length polypeptide in E. coli and purified the recombinant protein to homogeneity. The full-length polypeptide relaxed supercoiled DNA and decatenated the catenated DNA in a Mg(2+)- and ATP-dependent manner, and this activity was inhibited by 4'-(9-acridinylamino)-3'-methoxymethanesulfonanilide (m-AMSA). The immunofluorescence and confocal microscopic studies, with antibodies developed against the N-terminal region of tobacco recombinant topoisomerase II, established the nuclear localization of topoisomerase II in tobacco BY2 cells. The regulated expression of tobacco topoisomerase II gene under the GAL1 promoter functionally complemented a temperature-sensitive TopII(ts) yeast mutant.

  20. Organisational justice and cognitive function in middle-aged employees: the Whitehall II study.

    Science.gov (United States)

    Elovainio, Marko; Singh-Manoux, Archana; Ferrie, Jane E; Shipley, Martin; Gimeno, David; De Vogli, Roberto; Vahtera, Jussi; Virtanen, Marianna; Jokela, Markus; Marmot, Michael G; Kivimäki, Mika

    2012-06-01

    Little is known about the role that work-related factors play in the decline of cognitive function. This study examined the association between perceived organisational justice and cognitive function among middle-aged men and women. Perceived organisational justice was measured at phases 1 (1985-8) and 2 (1989-90) of the Whitehall II study when the participants were 35-55 years old. Assessment of cognitive function at the screening clinic at phases 5 (1997-9) and 7 (2003-4) included the following tests in the screening clinic: memory, inductive reasoning (Alice Heim 4), vocabulary (Mill Hill), and verbal fluency (phonemic and semantic). Mean exposure to lower organisational justice at phases 1 and 2 in relation to cognitive function at phases 5 and 7 were analysed using linear regression analyses. The final sample included 4531 men and women. Lower mean levels of justice at phases 1 and 2 were associated with worse cognitive function in terms of memory, inductive reasoning, vocabulary and verbal fluency at both phases 5 and 7. These associations were independent of covariates, such as age, occupational grade, behavioural risks, depression, hypertension and job strain. This study suggests an association between perceived organisational justice and cognitive function. Further studies are needed to examine whether interventions designed to improve organisational justice would affect employees' cognition function favourably.

  1. Bluish-green BMes2-functionalized Pt(II) complexes for high efficiency PhOLEDs: impact of the BMes2 location on emission color.

    Science.gov (United States)

    Rao, Ying-Li; Schoenmakers, Dylan; Chang, Yi-Lu; Lu, Jia-Sheng; Lu, Zheng-Hong; Kang, Youngjin; Wang, Suning

    2012-09-03

    New phosphorescent Pt(II) compounds based on dimesitylboron (BMes(2))-functionalized 2-phenylpyridyl (ppy) N,C-chelate ligands and an acetylacetonato ancillary ligand have been achieved. We have found that BMes(2) substitution at the 4'-position of the phenyl ring can blue-shift the phosphorescent emission energy of the Pt(II) compound by approximately 50 nm, compared to the 5'-BMes(2) substituted analogue, without substantial loss of luminescent quantum efficiencies. The emission color of the 4'-BMes(2) substituted Pt(II) compound, Pt(Bppy)(acac) (1) can be further tuned by the introduction of a substituent group at the 3'-position of the phenyl ring. A methyl substituent red-shifts the emission energy of 1 by approximately 10 nm whereas a fluoro substituent blue-shifts the emission energy by about 6 nm. Using this strategy, three bright blue-green phosphorescent Pt(II) compounds 1, 2 and 3 with emission energy at 481, 492, and 475 nm and Φ(PL)=0.43, 0.26 and 0.25, respectively, have been achieved. In addition, we have examined the impact of BMes(2) substitution on 3,5-dipyridylbenzene (dpb) N,C,N-chelate Pt(II) compounds by synthesizing compound 4, Pt(Bdpb)Cl, which has a BMes(2) group at the 4'-position of the benzene ring. Compound 4 has a phosphorescent emission band at 485 nm and Φ(PL)=0.70. Highly efficient blue-green electroluminescent (EL) devices with a double-layer structure and compounds 1, 3 or 4 as the phosphorescent dopant have been fabricated. At 100 cd m(-2) luminance, EL devices based on 1, 3 and 4 with an external quantum efficiency of 4.7, 6.5 and 13.4%, respectively, have been achieved. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. [Improving the effectiveness of functional jaw orthopedics in Class II malocclusion by appropriate treatment timing].

    Science.gov (United States)

    Baccetti, Tiziano

    2010-12-01

    Time can be considered the fourth dimension in dento-facial orthopedics. Treatment timing can play a significant role in the outcomes of treatment aimed to produce an orthopedic effect in the craniofacial structures. The results of methodologically-sound cephalometric studies of both the past and the recent history of orthodontics clearly indicate that optimal treatment timing for Class II skeletal disharmony with a functional appliance (e.g. twin block) is during or slightly after the peak in mandibular growth as revealed by a reliable biologic indicator of individual skeletal maturity such as the cervical vertebral maturation method. © EDP Sciences, SFODF, 2010.

  3. Application of EDTA-functionalized bamboo activated carbon (BAC) for Pb(II) and Cu(II) removal from aqueous solutions

    Science.gov (United States)

    Lv, Dan; Liu, Yu; Zhou, Jiasheng; Yang, Kunlun; Lou, Zimo; Baig, Shams Ali; Xu, Xinhua

    2018-01-01

    In this study, a novel bamboo activated carbon (BAC) with ethylene diamine tetraacetic acid (EDTA) functionality was prepared by direct grafting in the presence of tetraethyl orthosilicate (TEOS) as a crosslinking agent. The BAC@SiO2-EDTA was characterized by SEM, TEM, TGA, FTIR, XPS and its adsorption property for removal of Pb(II) and Cu(II) under various experimental conditions was also investigated. The characterization results reflected that EDTA was successfully assembled on the surface of the BAC and average pore size increased from 4.10 to 4.83 nm as BAC grafted with EDTA. Adsorption data fitted very well in Langmuir isotherm model and pseudo-second-order kinetic model. As compared with the raw BAC, the maximum adsorption capacities of BAC@SiO2-EDTA for the Pb(II) and Cu(II) increased from 45.45 to 123.45 mg g-1 and from 6.85 to 42.19 mg g-1, since the existence of EDTA on modified BAC promoted the formation of chemical complex. The removal of heavy metal ions mainly depended on the complexation with EDTA and the electrostatic attractions with negatively charged surface of BAC@SiO2-EDTA. The adsorption of Pb(II)/Cu(II) on the BAC@SiO2-EDTA was pH dependent and pH 5-6 was considered an optimum. However, lower temperature favored the adsorption and the maximum adsorption was recorded at 20 °C. In addition, BAC@SiO2-EDTA had an excellent reusability with about 40% decline in the adsorption capacity for Pb(II) after fifth reuse. Insignificant influences of co-existing cations and natural organic matter (NOM) were found on the adsorption of Pb(II) and Cu(II). All the results demonstrate that BAC@SiO2-EDTA is a potential adsorbent for metal ions in wastewater.

  4. 25 CFR 547.9 - What are the minimum technical standards for Class II gaming system accounting functions?

    Science.gov (United States)

    2010-04-01

    ... gaming system accounting functions? 547.9 Section 547.9 Indians NATIONAL INDIAN GAMING COMMISSION... accounting functions? This section provides standards for accounting functions used in Class II gaming systems. (a) Required accounting data.The following minimum accounting data, however named, shall be...

  5. Wigner’s phase-space function and atomic structure: II. Ground states for closed-shell atoms

    DEFF Research Database (Denmark)

    Springborg, Michael; Dahl, Jens Peder

    1987-01-01

    We present formulas for reduced Wigner phase-space functions for atoms, with an emphasis on the first-order spinless Wigner function. This function can be written as the sum of separate contributions from single orbitals (the natural orbitals). This allows a detailed study of the function. Here we...... display and analyze the function for the closed-shell atoms helium, beryllium, neon, argon, and zinc in the Hartree-Fock approximation. The quantum-mechanical exact results are compared with those obtained with the approximate Thomas-Fermi description of electron densities in phase space....

  6. SIRT1 Functions as an Important Regulator of Estrogen-Mediated Cardiomyocyte Protection in Angiotensin II-Induced Heart Hypertrophy

    Directory of Open Access Journals (Sweden)

    Tao Shen

    2014-01-01

    Full Text Available Background. Sirtuin 1 (SIRT1 is a member of the sirtuin family, which could activate cell survival machinery and has been shown to be protective in regulation of heart function. Here, we determined the mechanism by which SIRT1 regulates Angiotensin II- (AngII- induced cardiac hypertrophy and injury in vivo and in vitro. Methods. We analyzed SIRT1 expression in the hearts of control and AngII-induced mouse hypertrophy. Female C57BL/6 mice were ovariectomized and pretreated with 17β-estradiol to measure SIRT1 expression. Protein synthesis, cardiomyocyte surface area analysis, qRT-PCR, TUNEL staining, and Western blot were performed on AngII-induced mouse heart hypertrophy samples and cultured neonatal rat ventricular myocytes (NRVMs to investigate the function of SIRT1. Results. SIRT1 expression was slightly upregulated in AngII-induced mouse heart hypertrophy in vivo and in vitro, accompanied by elevated cardiomyocyte apoptosis. SIRT1 overexpression relieves AngII-induced cardiomyocyte hypertrophy and apoptosis. 17β-Estradiol was able to protect cardiomyocytes from AngII-induced injury with a profound upregulation of SIRT1 and activation of AMPK. Moreover, estrogen receptor inhibitor ICI 182,780 and SIRT1 inhibitor niacinamide could block SIRT1’s protective effect. Conclusions. These results indicate that SIRT1 functions as an important regulator of estrogen-mediated cardiomyocyte protection during AngII-induced heart hypertrophy and injury.

  7. MHC class II molecules deliver costimulatory signals in human T cells through a functional linkage with IL-2-receptors

    DEFF Research Database (Denmark)

    Odum, Niels; Kanner, S B; Ledbetter, J A

    1993-01-01

    MHC class II-positive T cells are found in tissues involved in autoimmune and infectious disorders. Because stimulation of class II molecules by mAb or bacterial superantigens induces protein tyrosine phosphorylation through activation of PTK3 in T cells, we hypothesized that class II signals play...... tyrosine phosphorylation of specific substrates including PLC-gamma 1. Combined stimulation of IL-2R and class II molecules had an additive effect on tyrosine phosphorylation. Pretreatment of T cells with a protein tyrosine kinase inhibitor, herbimycin A, inhibited IL-2 and class II-induced proliferation...... a regulatory function in T cell activation. Here, we show that cross-linking HLA-DR and -DP but not -DQ molecules by immobilized mAb enhanced proliferative T cell responses to IL-2. In contrast, class II stimulation had no effect on IL-4-induced proliferation. The costimulatory effect was most pronounced...

  8. Morphological changes of the facial skeleton in Class II/1 patients treated with orthodontic functional appliances

    Directory of Open Access Journals (Sweden)

    Dana Festila

    2014-01-01

    Full Text Available Aim: The aim of this study was to investigate, using lateral cephalometry, the skeletal changes in maxillary bones induced through functional jaw orthopedic therapy. 30 patients with class II division 1 malocclusion and average age of 10.4 years were included in the study. Material and Methods: Cephalometric data were analyzed with the following methods: Burstone, McNamara, Rickets, Tweed and Wits and treatment changes were evaluated overlapping the lateral cephalograms on cranial base with sella registered. Results: The results showed reduced over-jet in average with 2.46 mm, mandibular advancement with a mean value of 2.72 mm and increasing of the total mandibular length with a mean value of 4.17 mm. Although we found an inhibiting in the anterior development of the maxilla with an average of 1.57 degree, the decrease of the anterior-posterior discrepancy was due especially to the mandible. Conclusions: It can be concluded that functional appliances were effective in correcting class II malocclusion. Changes of the position and mandible′s length determined improved facial profile but did not correct it completely because of the chin that moved not only anterior but also downward, as a result of vertical ramus growth.

  9. Observations on the insulin-secretion function in the offsprings of patients with type II diabetes

    International Nuclear Information System (INIS)

    Xu Shujie; Tian Xiaoping; Wu Yan

    2004-01-01

    Objective: To investigate the disturbance of insulin-secretion function in the offsprings of patients with type II diabetes. Methods: Blood sugar (with oxidase method) and insulin (with RIA) levels were measured after overnight fasting and repeatedly measured 2h after 75g glucose per oral in the following subjects: 1) Group A, 23 non-obese offsprings of type II diabetics 2) group B, 18 obese offsprings (BMI ≥25kg/m 2 ) and 3) 27 controls. Homeostatic model assessment-insulin resistance (HOMA-IR) and β-cell function index (HCI) were calculated from the data (glucose and insulin levels) obtained. Results: For Group A subjects, the fasting blood sugar (FPG) levels were significantly higher and HBCI significantly lower than those in te controls (both P<0.05). For Group B obese subjects, in addition to the above two parameters (with HBCI P<0.01), 2h PG levels as well as HOMA-IR were also significantly higher (both P<0.05). Conclusion: Present study showed that in the offsprings of diabetics, HBCI was already lowered before definite impaired glucose tolerance (IGT) could be demonstrated, especially in the obese ones. (authors)

  10. Observations on the insulin-secretion function in the offsprings of patients with type II diabetes

    Energy Technology Data Exchange (ETDEWEB)

    Shujie, Xu; Xiaoping, Tian; Yan, Wu [The First People' s Hospital of Lianyungang (China)

    2004-10-01

    Objective: To investigate the disturbance of insulin-secretion function in the offsprings of patients with type II diabetes. Methods: Blood sugar (with oxidase method) and insulin (with RIA) levels were measured after overnight fasting and repeatedly measured 2h after 75g glucose per oral in the following subjects: 1) Group A, 23 non-obese offsprings of type II diabetics 2) group B, 18 obese offsprings (BMI {>=}25kg/m{sup 2} ) and 3) 27 controls. Homeostatic model assessment-insulin resistance (HOMA-IR) and {beta}-cell function index (HCI) were calculated from the data (glucose and insulin levels) obtained. Results: For Group A subjects, the fasting blood sugar (FPG) levels were significantly higher and HBCI significantly lower than those in te controls (both P<0.05). For Group B obese subjects, in addition to the above two parameters (with HBCI P<0.01), 2h PG levels as well as HOMA-IR were also significantly higher (both P<0.05). Conclusion: Present study showed that in the offsprings of diabetics, HBCI was already lowered before definite impaired glucose tolerance (IGT) could be demonstrated, especially in the obese ones. (authors)

  11. Interaction of prostaglandins and angiotensin II in the modulation of renal function in congestive heart failure.

    Science.gov (United States)

    Packer, M

    1988-06-01

    Despite a dramatic fall in renal blood flow, glomerular filtration rate is usually preserved in patients with congestive heart failure until the terminal stages of the disease. This maintenance of renal function appears to be achieved in part by the synthesis of two vasoactive factors within the kidney--angiotensin II and prostaglandins--which are rapidly released whenever renal perfusion is compromised or sympathetic nerve traffic to the kidneys is increased. Although these two hormonal systems exert opposite effects on systemic and renal blood flow and sodium and water excretion, both act to preserve glomerular filtration rate: prostaglandins by a vasodilator action exerted primarily on the afferent arteriole and angiotensin II by a vasoconstrictor effect on the efferent arteriole. Consequently, when the synthesis of these hormones is experimentally blocked, renal function deteriorates, especially in subjects with marked renal hypoperfusion and sodium depletion; these two factors interact to determine the importance of intrarenal hormonal release in the modulation of renal function. Clinically, four specific factors have been identified that predispose patients with heart failure to the development of functional renal insufficiency after treatment with converting-enzyme or cyclo-oxygenase inhibitors: (1) marked renal hypoperfusion, (2) vigorous diuretic therapy, (3) diabetes mellitus, and (4) intensity of hormonal inhibition within the kidney. This last risk factor may provide the basis for differentiating among enzyme-inhibitory drugs and suggests that renal insufficiency in low-output states may be minimized by the development of therapeutic agents that block hormonal synthesis selectively at sites that are critical to the disease process but spare the homeostatic tissue-based enzyme systems that exist within the kidney.

  12. Rational approximation of vertical segments

    Science.gov (United States)

    Salazar Celis, Oliver; Cuyt, Annie; Verdonk, Brigitte

    2007-08-01

    In many applications, observations are prone to imprecise measurements. When constructing a model based on such data, an approximation rather than an interpolation approach is needed. Very often a least squares approximation is used. Here we follow a different approach. A natural way for dealing with uncertainty in the data is by means of an uncertainty interval. We assume that the uncertainty in the independent variables is negligible and that for each observation an uncertainty interval can be given which contains the (unknown) exact value. To approximate such data we look for functions which intersect all uncertainty intervals. In the past this problem has been studied for polynomials, or more generally for functions which are linear in the unknown coefficients. Here we study the problem for a particular class of functions which are nonlinear in the unknown coefficients, namely rational functions. We show how to reduce the problem to a quadratic programming problem with a strictly convex objective function, yielding a unique rational function which intersects all uncertainty intervals and satisfies some additional properties. Compared to rational least squares approximation which reduces to a nonlinear optimization problem where the objective function may have many local minima, this makes the new approach attractive.

  13. The generalized gradient approximation in solids and molecules

    International Nuclear Information System (INIS)

    Haas, P.

    2010-01-01

    Today, most methods are based on theoretical calculations of the electronic structure of molecules, surfaces and solids on density functional theory (DFT) and the resulting Kohn-Sham equations. Unfortunately, the exact analytical expression for the exchange-correlation functional is not known and has to be approximated. The reliability of such a Kohn-Sham calculation depends i) from the numerical accuracy and ii) from the used approximation for the exchange-correlation energy. To solve the Kohn-Sham equations, the WIEN2k code, which is one of the most accurate methods for solid-state calculations, is used. The search for better approximations for the exchange-correlation energy is an intense field of research in chemistry and physics. The main objectives of the dissertation is the development, implementation and testing of advanced exchange-correlation functionals and the analysis of existing functionals. The focus of this work are GGA - functionals. Such GGA functionals are still the most widely used functionals, in particular because they are easy to implement and require little computational effort. Several recent studies have shown that an improvement of the GGA should be possible. A detailed analysis of the results will allow us to understand why a particular GGA approximation for a class of elements (compounds) works better than for another. (Kancsar) [de

  14. Approximate analytical solution of the Dirac equation for pseudospin symmetry with modified Po schl-Teller potential and trigonometric Scarf II non-central potential using asymptotic iteration method

    International Nuclear Information System (INIS)

    Pratiwi, B N; Suparmi, A; Cari, C; Yunianto, M; Husein, A S

    2016-01-01

    We apllied asymptotic iteration method (AIM) to obtain the analytical solution of the Dirac equation in case exact pseudospin symmetry in the presence of modified Pcischl- Teller potential and trigonometric Scarf II non-central potential. The Dirac equation was solved by variables separation into one dimensional Dirac equation, the radial part and angular part equation. The radial and angular part equation can be reduced into hypergeometric type equation by variable substitution and wavefunction substitution and then transform it into AIM type equation to obtain relativistic energy eigenvalue and wavefunctions. Relativistic energy was calculated numerically by Matlab software. And then relativistic energy spectrum and wavefunctions were visualized by Matlab software. The results show that the increase in the radial quantum number n_r causes decrease in the relativistic energy spectrum. The negative value of energy is taken due to the pseudospin symmetry limit. Several quantum wavefunctions were presented in terms of the hypergeometric functions. (paper)

  15. A retrospective cephalometric investigation of two fixed functional orthodontic appliances in class II treatment: Functional Mandibular Advancer vs. Herbst appliance.

    Science.gov (United States)

    Kinzinger, Gero Stefan Michael; Lisson, Jörg Alexander; Frye, Linda; Gross, Ulrich; Hourfar, Jan

    2018-01-01

    The objective of the study is to compare skeletal and dental changes in class II patients treated with fixed functional appliances (FFA) that pursue different biomechanical concepts: (1) FMA (Functional Mandibular Advancer) from first maxillary molar to first mandibular molar through inclined planes and (2) Herbst appliance from first maxillary molar to lower first bicuspid through a rod-and-tube mechanism. Forty-two equally distributed patients were treated with FMA (21) and Herbst appliance (21), following a single-step advancement protocol. Lateral cephalograms were available before treatment and immediately after removal of the FFA. The lateral cephalograms were analyzed with customized linear measurements. The actual therapeutic effect was then calculated through comparison with data from a growth survey. Additionally, the ratio of skeletal and dental contributions to molar and overjet correction for both FFA was calculated. Data was analyzed by means of one-sample Student's t tests and independent Student's t tests. Statistical significance was set at p appliance were found, intergroup comparisons showed no statistically significant differences. Almost all measurements resulted in comparable changes for both appliances. Statistically significant dental changes occurred with both appliances. Dentoalveolar contribution to the treatment effect was ≥70%, thus always resulting in ≤30% for skeletal alterations. FMA and Herbst appliance usage results in comparable skeletal and dental treatment effects despite different biomechanical approaches. Treatment leads to overjet and molar relationship correction that is mainly caused by significant dentoalveolar changes.

  16. Abnormal functional connectivity of the medial cortex in euthymic bipolar II disorder.

    Science.gov (United States)

    Marchand, William R; Lee, James N; Johnson, Susanna; Gale, Phillip; Thatcher, John

    2014-06-03

    This project utilized functional MRI (fMRI) and a motor activation paradigm to investigate neural circuitry in euthymic bipolar II disorder. We hypothesized that circuitry involving the cortical midline structures (CMS) would demonstrate abnormal functional connectivity. Nineteen subjects with recurrent bipolar disorder and 18 controls were studied using fMRI and a motor activation paradigm. We used functional connectivity analyses to identify circuits with aberrant connectivity. We found increased functional connectivity among bipolar subjects compared to healthy controls in two CMS circuits. One circuit included the medial aspect of the left superior frontal gyrus and the dorsolateral region of the left superior frontal gyrus. The other included the medial aspect of the right superior frontal gyrus, the dorsolateral region of the left superior frontal gyrus and the right medial frontal gyrus and surrounding region. Our results indicate that CMS circuit dysfunction persists in the euthymic state and thus may represent trait pathology. Future studies should address whether these circuits contribute to relapse of illness. Our results also suggest the possibility that aberrations of superior frontal circuitry may impact default mode network and cognitive processes. Published by Elsevier Inc.

  17. Functional substitution for TAF(II)250 by a retroposed homolog that is expressed in human spermatogenesis.

    Science.gov (United States)

    Wang, P Jeremy; Page, David C

    2002-09-15

    TAF(II)250, the largest subunit of the general transcription factor TFIID, is expressed from the human X chromosome, at least in somatic cells. In male meiosis, however, the sex chromosomes are transcriptionally silenced, while the autosomes remain active. How then are protein-encoding genes transcribed during human male meiosis? Here we present a novel autosomal human gene, TAF1L, which is homologous to TAF(II)250 and is expressed specifically in the testis, apparently in germ cells. We hypothesize that during male meiosis, transcription of protein-encoding genes relies upon TAF1L as a functional substitute for TAF(II)250. Like TAF(II)250, the human TAF1L protein can bind directly to TATA-binding protein, an essential component of TFIID. Most importantly, transfection with human TAF1L rescued the temperature-sensitive lethality of a hamster cell line mutant in TAF(II)250. TAF1L lacks introns and evidently arose by retroposition of a processed TAF(II)250 mRNA during primate evolution. The observation that TAF1L can functionally replace TAF(II)250 provides experimental support for the hypothesis that during male meiosis, autosomes provide cellular functions usually supplied by the X chromosome in somatic cells.

  18. One step synthesis of polyacrylamide functionalized graphene and its application in Pb(II) removal

    International Nuclear Information System (INIS)

    Xu, Zhiwei; Zhang, Yaoyao; Qian, Xiaoming; Shi, Jie; Chen, Lei; Li, Baodong; Niu, Jiarong; Liu, Liangsen

    2014-01-01

    Highlights: • PAM-g-graphene is synthesized by the co-irradiation between GO and AM monomers. • PAM graft on GO has led to the exfoliation of GO into individual sheets. • The γ-ray induced reduction of GO. • PAM-g-graphene exhibits high adsorption capacities toward Pb(II) ions. • PAM-g-graphene provides a new idea for heavy metal pollutants’ removal in water. - Abstract: Polyacrylamide grafted graphene (PAM-g-graphene) from graphite oxide (GO) was successfully prepared by γ-ray irradiation with acrylamide monomers in aqueous at room temperature in this paper. Our strategy involves the PAM chains graft on the surface and between the layers of GO by in situ radical polymerization which led to the exfoliation of GO into individual sheets. Results show that the degree of grafting of PAM-g-graphene samples is 24.2%, and the thickness is measured to be 2.59 nm. Moreover, the as-prepared PAM-g-graphene with some amino from PAM and little oxygen functional groups exhibit superior adsorption of Pb(II) ions. The adsorption processes reach equilibrium in just 30 min and the adsorption isotherms are described well by Langmuir and Freundlich classical isotherms models. The determined adsorption capacity of PAM-g-graphene is 819.67 mg g −1 (pH 6) for Pb(II), which is 20 times and 8 times capacities of that for graphene nanosheets and carbon nanotubes according to reports, respectively. This chemically modified graphene synthesized by this fast one-step approach, featuring a good versatility and adaptability, excellent adsorption capacity and rapid extraction, may provide a new idea for the global problem of heavy metal pollutants’ removal in water

  19. Epidemiology of the functional gastrointestinal disorders diagnosed according to Rome II criteria: an Australian population-based study.

    Science.gov (United States)

    Boyce, P M; Talley, N J; Burke, C; Koloski, N A

    2006-01-01

    Population-based studies of the prevalence of all functional gastrointestinal disorders (FGID) using the Rome II criteria are lacking. It is also not certain whether subjects who meet the Rome II criteria for an FGID are different in terms of demographic and psychological characteristics from those subjects meeting exclusively the more restrictive Rome I criteria. To determine whether using the more restrictive Rome I criteria would result in a more biologically determined group of FGID than when the Rome II is applied. Subjects included individuals aged 18 years and older (n = 1,225) from the Penrith population who were initially surveyed with the Penrith District Health Survey in 1997. Subjects were sent a self-report questionnaire that contained items on gastrointestinal symptoms applying the Rome II criteria. Subjects were also assessed on psychological and personality factors and on physical and mental functioning. A total of 36.1% (n = 275) of respondents was diagnosed with an FGID according to Rome II criteria. The five most prevalent FGID were functional heartburn (10.4%), irritable bowel syndrome (8.9%), functional incontinence (7.6%), proctalgia fugax (6.5%) and functional chest pain (5.1%). Subjects meeting Rome II only criteria for FGID scored significantly higher on measures of psychological caseness and emotionality than Rome I only subjects, and these were independently associated with meeting Rome I only versus Rome II only criteria for FGID. The Rome II criteria FGID are common and do not appear to identify a vastly different group of FGID sufferers compared with the earlier Rome I criteria.

  20. Approximate symmetries of Hamiltonians

    Science.gov (United States)

    Chubb, Christopher T.; Flammia, Steven T.

    2017-08-01

    We explore the relationship between approximate symmetries of a gapped Hamiltonian and the structure of its ground space. We start by considering approximate symmetry operators, defined as unitary operators whose commutators with the Hamiltonian have norms that are sufficiently small. We show that when approximate symmetry operators can be restricted to the ground space while approximately preserving certain mutual commutation relations. We generalize the Stone-von Neumann theorem to matrices that approximately satisfy the canonical (Heisenberg-Weyl-type) commutation relations and use this to show that approximate symmetry operators can certify the degeneracy of the ground space even though they only approximately form a group. Importantly, the notions of "approximate" and "small" are all independent of the dimension of the ambient Hilbert space and depend only on the degeneracy in the ground space. Our analysis additionally holds for any gapped band of sufficiently small width in the excited spectrum of the Hamiltonian, and we discuss applications of these ideas to topological quantum phases of matter and topological quantum error correcting codes. Finally, in our analysis, we also provide an exponential improvement upon bounds concerning the existence of shared approximate eigenvectors of approximately commuting operators under an added normality constraint, which may be of independent interest.

  1. Overlapping, Additive and Counterregulatory Effects of Type II and I Interferons on Myeloid Dendritic Cell Functions

    Directory of Open Access Journals (Sweden)

    Loredana Frasca

    2011-01-01

    Full Text Available Dendritic cells (DCs are central player in immunity by bridging the innate and adaptive arms of the immune system (IS. Interferons (IFNs are one of the most important factors that regulate both innate and adaptive immunity too. Thus, the understanding of how type II and I IFNs modulate the immune-regulatory properties of DCs is a central issue in immunology. In this paper, we will address this point in the light of the most recent literature, also highlighting the controversial data reported in the field. According to the wide literature available, type II as well as type I IFNs appear, at the same time, to collaborate, to induce additive effects or overlapping functions, as well as to counterregulate each one's effects on DC biology and, in general, the immune response. The knowledge of these effects has important therapeutic implications in the treatment of infectious/autoimmune diseases and cancer and indicates strategies for using IFNs as vaccine adjuvants and in DC-based immune therapeutic approaches.

  2. Development of DNA affinity techniques for the functional characterization of purified RNA polymerase II transcription factors

    International Nuclear Information System (INIS)

    Garfinkel, S.; Thompson, J.A.; Cohen, R.B.; Brendler, T.; Safer, B.

    1987-01-01

    Affinity adsorption, precipitation, and partitioning techniques have been developed to purify and characterize RNA Pol II transcription components from whole cell extracts (WCE) (HeLa) and nuclear extracts (K562). The titration of these extracts with multicopy constructs of the Ad2 MLP but not pUC8, inhibits transcriptional activity. DNA-binding factors precipitated by this technique are greatly enriched by centrifugation. Using this approach, factors binding to the upstream promoter sequence (UPS) of the Ad2 MLP have been rapidly isolated by Mono Q, Mono S, and DNA affinity chromatography. By U.V. crosslinking to nucleotides containing specific 32 P-phosphodiester bonds within the recognition sequence, this factor is identified as a M/sub r/ = 45,000 polypeptide. To generate an assay system for the functional evaluation of single transcription components, a similar approach using synthetic oligonucleotide sequences spanning single promoter binding sites has been developed. The addition of a synthetic 63-mer containing the UPS element of the Ad2 MLP to HeLa WCE inhibited transcription by 60%. The addition of partially purified UPS binding protein, but not RNA Pol II, restored transcriptional activity. The addition of synthetic oligonucleotides containing other regulatory sequences not present in the Ad2 MLP was without effect

  3. Clinical effects of fixed functional Herbst appliance in the treatment of class II/1 malocclusion

    Directory of Open Access Journals (Sweden)

    Nedeljković Nenad

    2009-01-01

    Full Text Available Introduction. Sagittal mandible deficiency is the most common cause of skeletal Class II malocclusion. Treatment objective is to stimulate sagittal mandible growth. Fixed functional Herbst appliance use is beneficial for shortening the time required for treatment and does not depend on patient compliance. Case outline. A 13-year-old girl was referred to the Clinic of Orthodontics, School of Dentistry in Belgrade following previous unsuccessful treatment of her skeletal Class II malocclusion using an activator. The patient's poor cooperation had led to failure of the treatment. Patient was subjected to the Herbst treatment for 6 months followed by fixed appliance for another 8 months. Lateral cephalograms before and after the treatment was performed. The remodelation of condylar and fossal articulation was assessed by superimposition of pre- and post-treatment temporomandibular joint tomograms. The promotion of oral hygiene and fluoride use was performed because orthodontic treatment carries a high caries risk and risk for periodontal disease. Skeletal and dental changes were observed after treatment (correction [Max+Mand]: molar relation 7 mm, overjet 8 mm, skeletal relation 5 mm, molars 2 mm, incisors 3 mm. Combination of Herbst and fixed appliances was effective in the treatment of dental and skeletal irregularities for a short period of time. Conclusion . In the retention period, 14 months after treatment, occlusal stability exists. Follow-up care in oral prevention is based on regular recalls at the dental office and supervision at home by the parents.

  4. Comparative X-ray studies on the behaviour of amalgam and gold fillings at the margins in the approximal space as a function of time of residence

    International Nuclear Information System (INIS)

    Hansen, R.

    1982-01-01

    Within the framework of this thesis, X-ray pictures have been made of 430 gold or amalgam fillings in order to measure the gap between approximal cavity margin and filling margin. With amalgam fillings, the gap width measured after a residence time of half a year was 9.3 μm and widened to 136.9 μm after 8 years, which represents an increase to the 14-fold. The gap widths measured with gold inlays only doubled within this period, increasing from 38.8 μm after half a year to 77.4 μm after 8 years. The number of retention spots found in the approximal-cervical space with amalgam fillings was at least twice that found for gold fillings. From this it is concluded that gold inlays are by far the better solution for dental restorations. (orig./MG) [de

  5. Nuclear Hartree-Fock approximation testing and other related approximations

    International Nuclear Information System (INIS)

    Cohenca, J.M.

    1970-01-01

    Hartree-Fock, and Tamm-Dancoff approximations are tested for angular momentum of even-even nuclei. Wave functions, energy levels and momenta are comparatively evaluated. Quadripole interactions are studied following the Elliott model. Results are applied to Ne 20 [pt

  6. Engineering functional artificial hybrid proteins between poplar peroxiredoxin II and glutaredoxin or thioredoxin

    International Nuclear Information System (INIS)

    Rouhier, Nicolas; Gama, Filipe; Wingsle, Gunnar; Gelhaye, Eric; Gans, Pierre; Jacquot, Jean-Pierre

    2006-01-01

    The existence of natural peroxiredoxin-glutaredoxin hybrid enzymes in several bacteria is in line with previous findings indicating that poplar peroxiredoxin II can use glutaredoxin as an electron donor. This peroxiredoxin remains however unique since it also uses thioredoxin with a quite good efficiency. Based on the existing fusions, we have created artificial enzymes containing a poplar peroxiredoxin module linked to glutaredoxin or thioredoxin modules. The recombinant fusion enzymes folded properly into non-covalently bound homodimers or homotetramers. Two of the three protein constructs exhibit peroxidase activity, a reaction where the two modules need to function together, but they also display enzymatic activities specific of each module. In addition, mass spectrometry analyses indicate that the Prx module can be both glutathiolated or overoxidized in vitro. This is discussed in the light of the Prx reactivity

  7. Generalized approximate spin projection calculations of effective exchange integrals of the CaMn4O5 cluster in the S1 and S3 states of the oxygen evolving complex of photosystem II.

    Science.gov (United States)

    Isobe, H; Shoji, M; Yamanaka, S; Mino, H; Umena, Y; Kawakami, K; Kamiya, N; Shen, J-R; Yamaguchi, K

    2014-06-28

    Full geometry optimizations followed by the vibrational analysis were performed for eight spin configurations of the CaMn4O4X(H2O)3Y (X = O, OH; Y = H2O, OH) cluster in the S1 and S3 states of the oxygen evolution complex (OEC) of photosystem II (PSII). The energy gaps among these configurations obtained by vertical, adiabatic and adiabatic plus zero-point-energy (ZPE) correction procedures have been used for computation of the effective exchange integrals (J) in the spin Hamiltonian model. The J values are calculated by the (1) analytical method and the (2) generalized approximate spin projection (AP) method that eliminates the spin contamination errors of UB3LYP solutions. Using J values derived from these methods, exact diagonalization of the spin Hamiltonian matrix was carried out, yielding excitation energies and spin densities of the ground and lower-excited states of the cluster. The obtained results for the right (R)- and left (L)-opened structures in the S1 and S3 states are found to be consistent with available optical and magnetic experimental results. Implications of the computational results are discussed in relation to (a) the necessity of the exact diagonalization for computations of reliable energy levels, (b) magneto-structural correlations in the CaMn4O5 cluster of the OEC of PSII, (c) structural symmetry breaking in the S1 and S3 states, and (d) the right- and left-handed scenarios for the O-O bond formation for water oxidation.

  8. Approximate Implicitization Using Linear Algebra

    Directory of Open Access Journals (Sweden)

    Oliver J. D. Barrowclough

    2012-01-01

    Full Text Available We consider a family of algorithms for approximate implicitization of rational parametric curves and surfaces. The main approximation tool in all of the approaches is the singular value decomposition, and they are therefore well suited to floating-point implementation in computer-aided geometric design (CAGD systems. We unify the approaches under the names of commonly known polynomial basis functions and consider various theoretical and practical aspects of the algorithms. We offer new methods for a least squares approach to approximate implicitization using orthogonal polynomials, which tend to be faster and more numerically stable than some existing algorithms. We propose several simple propositions relating the properties of the polynomial bases to their implicit approximation properties.

  9. New correlation potential for the local-spin-density functional formalism. II

    International Nuclear Information System (INIS)

    Kolar, M.; Farkas, L.

    1982-01-01

    Using the new parameterization for the correlation potential which seems to be the best that is at present available within the local-spin-density (LSD) functional formalism, the Fermi contact term in light atoms (up to Ni) is calculated. Although the overall improvement of the previous LSD results is obtained, discrepancy between theory and experiment remains rather large. It seems that the local approximation for exchange and correlation fails to predict such quantities as magnetic-moment density near the nucleus. It is also shown that the self-interaction correction does not remedy this failure. Further, the effect of the nonzero nuclear radius is investigated and found to be most important in the lightest atoms (e.g. a factor of 0.664 appears in the case of Li). This fact was omitted in all previous calculations and throws doubt on the reported excellent agreement of the results of many-body perturbation theory with experiment. It was also verified that the contact approximation of the Fermi contact term is really good enough. (author)

  10. Silk-based biomaterials functionalized with fibronectin type II promotes cell adhesion.

    Science.gov (United States)

    Pereira, Ana Margarida; Machado, Raul; da Costa, André; Ribeiro, Artur; Collins, Tony; Gomes, Andreia C; Leonor, Isabel B; Kaplan, David L; Reis, Rui L; Casal, Margarida

    2017-01-01

    The objective of this work was to exploit the fibronectin type II (FNII) module from human matrix metalloproteinase-2 as a functional domain for the development of silk-based biopolymer blends that display enhanced cell adhesion properties. The DNA sequence of spider dragline silk protein (6mer) was genetically fused with the FNII coding sequence and expressed in Escherichia coli. The chimeric protein 6mer+FNII was purified by non-chromatographic methods. Films prepared from 6mer+FNII by solvent casting promoted only limited cell adhesion of human skin fibroblasts. However, the performance of the material in terms of cell adhesion was significantly improved when 6mer+FNII was combined with a silk-elastin-like protein in a concentration-dependent behavior. With this work we describe a novel class of biopolymer that promote cell adhesion and potentially useful as biomaterials for tissue engineering and regenerative medicine. This work reports the development of biocompatible silk-based composites with enhanced cell adhesion properties suitable for biomedical applications in regenerative medicine. The biocomposites were produced by combining a genetically engineered silk-elastin-like protein with a genetically engineered spider-silk-based polypeptide carrying the three domains of the fibronectin type II module from human metalloproteinase-2. These composites were processed into free-standing films by solvent casting and characterized for their biological behavior. To our knowledge this is the first report of the exploitation of all three FNII domains as a functional domain for the development of bioinspired materials with improved biological performance. The present study highlights the potential of using genetically engineered protein-based composites as a platform for the development of new bioinspired biomaterials. Copyright © 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  11. Expectation Consistent Approximate Inference

    DEFF Research Database (Denmark)

    Opper, Manfred; Winther, Ole

    2005-01-01

    We propose a novel framework for approximations to intractable probabilistic models which is based on a free energy formulation. The approximation can be understood from replacing an average over the original intractable distribution with a tractable one. It requires two tractable probability dis...

  12. Approximate reasoning in decision analysis

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, M M; Sanchez, E

    1982-01-01

    The volume aims to incorporate the recent advances in both theory and applications. It contains 44 articles by 74 contributors from 17 different countries. The topics considered include: membership functions; composite fuzzy relations; fuzzy logic and inference; classifications and similarity measures; expert systems and medical diagnosis; psychological measurements and human behaviour; approximate reasoning and decision analysis; and fuzzy clustering algorithms.

  13. Contactless diagnostics of biophysical parameters of skin and blood on the basis of approximating functions for radiation fluxes scattered by skin

    Energy Technology Data Exchange (ETDEWEB)

    Lisenko, S A; Kugeiko, M M [Belarusian State University, Minsk (Belarus)

    2014-03-28

    Approximating expressions are derived to calculate spectral and spatial characteristics of diffuse reflection of light from a two-layer medium mimicking human skin. The effectiveness of the use of these expressions in the optical diagnosis of skin biophysical parameters (tissue scattering parameters, concentration of melanin in the epidermis, concentration of total haemoglobin and bilirubin in the tissues of the dermis) and content of haemoglobin derivatives in blood (oxy-, deoxy-, met-, carboxy- and sulfhaemoglobin) is analysed numerically. The methods are proposed to determine in realtime these parameters without contact of the measuring instrument with the patient's body. (biophotonics)

  14. Contactless diagnostics of biophysical parameters of skin and blood on the basis of approximating functions for radiation fluxes scattered by skin

    Science.gov (United States)

    Lisenko, S. A.; Kugeiko, M. M.

    2014-03-01

    Approximating expressions are derived to calculate spectral and spatial characteristics of diffuse reflection of light from a two-layer medium mimicking human skin. The effectiveness of the use of these expressions in the optical diagnosis of skin biophysical parameters (tissue scattering parameters, concentration of melanin in the epidermis, concentration of total haemoglobin and bilirubin in the tissues of the dermis) and content of haemoglobin derivatives in blood (oxy-, deoxy-, met-, carboxy- and sulfhaemoglobin) is analysed numerically. The methods are proposed to determine in realtime these parameters without contact of the measuring instrument with the patient's body.

  15. Unconventional application of the two-flux approximation for the calculation of the Ambartsumyan-Chandrasekhar function and the angular spectrum of the backward-scattered radiation for a semi-infinite isotropically scattering medium

    Science.gov (United States)

    Remizovich, V. S.

    2010-06-01

    It is commonly accepted that the Schwarzschild-Schuster two-flux approximation (1905, 1914) can be employed only for the calculation of the energy characteristics of the radiation field (energy density and energy flux density) and cannot be used to characterize the angular distribution of radiation field. However, such an inference is not valid. In several cases, one can calculate the radiation intensity inside matter and the reflected radiation with the aid of this simplest approximation in the transport theory. In this work, we use the results of the simplest one-parameter variant of the two-flux approximation to calculate the angular distribution (reflection function) of the radiation reflected by a semi-infinite isotropically scattering dissipative medium when a relatively broad beam is incident on the medium at an arbitrary angle relative to the surface. We do not employ the invariance principle and demonstrate that the reflection function exhibits the multiplicative property. It can be represented as a product of three functions: the reflection function corresponding to the single scattering and two identical h functions, which have the same physical meaning as the Ambartsumyan-Chandrasekhar function ( H) has. This circumstance allows a relatively easy derivation of simple analytical expressions for the H function, total reflectance, and reflection function. We can easily determine the relative contribution of the true single scattering in the photon backscattering at an arbitrary probability of photon survival Λ. We compare all of the parameters of the backscattered radiation with the data resulting from the calculations using the exact theory of Ambartsumyan, Chandrasekhar, et al., which was developed decades after the two-flux approximation. Thus, we avoid the application of fine mathematical methods (the Wiener-Hopf method, the Case method of singular functions, etc.) and obtain simple analytical expressions for the parameters of the scattered radiation

  16. Multi-Function Waste Tank Facility thermal hydraulic analysis for Title II design

    International Nuclear Information System (INIS)

    Cramer, E.R.

    1994-01-01

    The purpose of this work was to provide the thermal hydraulic analysis for the Multi-Function Waste Tank Facility (MWTF) Title II design. Temperature distributions throughout the tank structure were calculated for subsequent use in the structural analysis and in the safety evaluation. Calculated temperatures of critical areas were compared to design allowables. Expected operating parameters were calculated for use in the ventilation system design and in the environmental impact documentation. The design requirements were obtained from the MWTF Functional Design Criteria (FDC). The most restrictive temperature limit given in the FDC is the 200 limit for the haunch and dome steel and concrete. The temperature limit for the rest of the primary and secondary tanks and concrete base mat and supporting pad is 250 F. Also, the waste should not be allowed to boil. The tank geometry was taken from ICF Kaiser Engineers Hanford drawing ES-W236A-Z1, Revision 1, included here in Appendix B. Heat removal rates by evaporation from the waste surface were obtained from experimental data. It is concluded that the MWTF tank cooling system will meet the design temperature limits for the design heat load of 700,000 Btu/h, even if cooling flow is lost to the annulus region, and temperatures change very slowly during transients due to the high heat capacity of the tank structure and the waste. Accordingly, transients will not be a significant operational problem from the viewpoint of meeting the specified temperature limits

  17. αII Spectrin Forms a Periodic Cytoskeleton at the Axon Initial Segment and Is Required for Nervous System Function.

    Science.gov (United States)

    Huang, Claire Yu-Mei; Zhang, Chuansheng; Ho, Tammy Szu-Yu; Oses-Prieto, Juan; Burlingame, Alma L; Lalonde, Joshua; Noebels, Jeffrey L; Leterrier, Christophe; Rasband, Matthew N

    2017-11-22

    Spectrins form a submembranous cytoskeleton proposed to confer strength and flexibility to neurons and to participate in ion channel clustering at axon initial segments (AIS) and nodes of Ranvier. Neuronal spectrin cytoskeletons consist of diverse β subunits and αII spectrin. Although αII spectrin is found in neurons in both axonal and somatodendritic domains, using proteomics, biochemistry, and superresolution microscopy, we show that αII and βIV spectrin interact and form a periodic AIS cytoskeleton. To determine the role of spectrins in the nervous system, we generated Sptan1 f/f mice for deletion of CNS αII spectrin. We analyzed αII spectrin-deficient mice of both sexes and found that loss of αII spectrin causes profound reductions in all β spectrins. αII spectrin-deficient mice die before 1 month of age and have disrupted AIS and many other neurological impairments including seizures, disrupted cortical lamination, and widespread neurodegeneration. These results demonstrate the importance of the spectrin cytoskeleton both at the AIS and throughout the nervous system. SIGNIFICANCE STATEMENT Spectrin cytoskeletons play diverse roles in neurons, including assembly of excitable domains such as the axon initial segment (AIS) and nodes of Ranvier. However, the molecular composition and structure of these cytoskeletons remain poorly understood. Here, we show that αII spectrin partners with βIV spectrin to form a periodic cytoskeleton at the AIS. Using a new αII spectrin conditional knock-out mouse, we show that αII spectrin is required for AIS assembly, neuronal excitability, cortical lamination, and to protect against neurodegeneration. These results demonstrate the broad importance of spectrin cytoskeletons for nervous system function and development and have important implications for nervous system injuries and diseases because disruption of the spectrin cytoskeleton is a common molecular pathology. Copyright © 2017 the authors 0270-6474/17/3711311-12$15.00/0.

  18. Approximate and renormgroup symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Ibragimov, Nail H. [Blekinge Institute of Technology, Karlskrona (Sweden). Dept. of Mathematics Science; Kovalev, Vladimir F. [Russian Academy of Sciences, Moscow (Russian Federation). Inst. of Mathematical Modeling

    2009-07-01

    ''Approximate and Renormgroup Symmetries'' deals with approximate transformation groups, symmetries of integro-differential equations and renormgroup symmetries. It includes a concise and self-contained introduction to basic concepts and methods of Lie group analysis, and provides an easy-to-follow introduction to the theory of approximate transformation groups and symmetries of integro-differential equations. The book is designed for specialists in nonlinear physics - mathematicians and non-mathematicians - interested in methods of applied group analysis for investigating nonlinear problems in physical science and engineering. (orig.)

  19. Approximate and renormgroup symmetries

    International Nuclear Information System (INIS)

    Ibragimov, Nail H.; Kovalev, Vladimir F.

    2009-01-01

    ''Approximate and Renormgroup Symmetries'' deals with approximate transformation groups, symmetries of integro-differential equations and renormgroup symmetries. It includes a concise and self-contained introduction to basic concepts and methods of Lie group analysis, and provides an easy-to-follow introduction to the theory of approximate transformation groups and symmetries of integro-differential equations. The book is designed for specialists in nonlinear physics - mathematicians and non-mathematicians - interested in methods of applied group analysis for investigating nonlinear problems in physical science and engineering. (orig.)

  20. General Rytov approximation.

    Science.gov (United States)

    Potvin, Guy

    2015-10-01

    We examine how the Rytov approximation describing log-amplitude and phase fluctuations of a wave propagating through weak uniform turbulence can be generalized to the case of turbulence with a large-scale nonuniform component. We show how the large-scale refractive index field creates Fermat rays using the path integral formulation for paraxial propagation. We then show how the second-order derivatives of the Fermat ray action affect the Rytov approximation, and we discuss how a numerical algorithm would model the general Rytov approximation.

  1. Functional recombinant MHC class II molecules and high-throughput peptide-binding assays

    DEFF Research Database (Denmark)

    Justesen, Sune; Harndahl, Mikkel; Lamberth, Kasper

    2009-01-01

    BACKGROUND: Molecules of the class II major histocompability complex (MHC-II) specifically bind and present exogenously derived peptide epitopes to CD4+ T helper cells. The extreme polymorphism of the MHC-II hampers the complete analysis of peptide binding. It is also a significant hurdle......-II molecules and accompanying HTS peptide-binding assay were successfully developed for nine different MHC-II molecules including the DPA1*0103/DPB1*0401 (DP401) and DQA1*0501/DQB1*0201, where both alpha and beta chains are polymorphic, illustrating the advantages of producing the two chains separately....... CONCLUSION: We have successfully developed versatile MHC-II resources, which may assist in the generation of MHC class II -wide reagents, data, and tools....

  2. Separation of Trace Amount Zn (II Using Additional Carbonyl and Carboxyl Groups Functionalized-Nano Graphene

    Directory of Open Access Journals (Sweden)

    A. Moghimi

    2013-01-01

    Full Text Available A novel and selective method for the fast determination of trace amounts of Zn(IIions in water samples has been developed.  The first additional carbonyl and carboxyl functionalized-nano graphene (SPFNano graphene. The presence of additional carbonyl and carboxyl groups located at the edge of the sheets makes GO sheets strongly hydrophilic, allowing them to readily swell and disperse in water. Based on these oxygen functionalities, different model structures of GO were used as absorbent for extraction of Zn (II   ions by solid phase extraction method. The complexes were eluted with HNO3 (2M10% V.V-1 methanol in acetone and determined the analyte by flame atomic absorption spectrometry.  The procedure is based on the selective formation of Zn (II at optimum pH by elution with organic eluents and determination by flame atomic absorption spectrometry. The method is based on complex formation on the surface of the ENVI-18 DISKTM disks modified carbonyl and carboxyl functionalized-nano graphene oxide molecules covalently bonded together followed by stripping of the retained species by minimum amounts of appropriate organic solvents. The elution is efficient and quantitative. The effect of potential interfering ions, pH, SPFNano graphene, amount, stripping solvent, and sample flow rate were also investigated. Under the optimal experimental conditions, the break-through volume was found to about 1000mL providing a preconcentration factor of 500. The maximum capacity of the disks was found to be 456± 3 µg for Zn2+.The limit of detection of the proposed method is 5ng per 1000mL.The method was applied to the extraction and recovery of Zn in different water samples.

  3. Approximate reasoning in physical systems

    International Nuclear Information System (INIS)

    Mutihac, R.

    1991-01-01

    The theory of fuzzy sets provides excellent ground to deal with fuzzy observations (uncertain or imprecise signals, wavelengths, temperatures,etc.) fuzzy functions (spectra and depth profiles) and fuzzy logic and approximate reasoning. First, the basic ideas of fuzzy set theory are briefly presented. Secondly, stress is put on application of simple fuzzy set operations for matching candidate reference spectra of a spectral library to an unknown sample spectrum (e.g. IR spectroscopy). Thirdly, approximate reasoning is applied to infer an unknown property from information available in a database (e.g. crystal systems). Finally, multi-dimensional fuzzy reasoning techniques are suggested. (Author)

  4. Geometric approximation algorithms

    CERN Document Server

    Har-Peled, Sariel

    2011-01-01

    Exact algorithms for dealing with geometric objects are complicated, hard to implement in practice, and slow. Over the last 20 years a theory of geometric approximation algorithms has emerged. These algorithms tend to be simple, fast, and more robust than their exact counterparts. This book is the first to cover geometric approximation algorithms in detail. In addition, more traditional computational geometry techniques that are widely used in developing such algorithms, like sampling, linear programming, etc., are also surveyed. Other topics covered include approximate nearest-neighbor search, shape approximation, coresets, dimension reduction, and embeddings. The topics covered are relatively independent and are supplemented by exercises. Close to 200 color figures are included in the text to illustrate proofs and ideas.

  5. INTOR cost approximation

    International Nuclear Information System (INIS)

    Knobloch, A.F.

    1980-01-01

    A simplified cost approximation for INTOR parameter sets in a narrow parameter range is shown. Plausible constraints permit the evaluation of the consequences of parameter variations on overall cost. (orig.) [de

  6. Approximation and Computation

    CERN Document Server

    Gautschi, Walter; Rassias, Themistocles M

    2011-01-01

    Approximation theory and numerical analysis are central to the creation of accurate computer simulations and mathematical models. Research in these areas can influence the computational techniques used in a variety of mathematical and computational sciences. This collection of contributed chapters, dedicated to renowned mathematician Gradimir V. Milovanovia, represent the recent work of experts in the fields of approximation theory and numerical analysis. These invited contributions describe new trends in these important areas of research including theoretic developments, new computational alg

  7. Changes in soft tissue profile using functional appliances in the treatment of skeletal class II malocclusion

    Directory of Open Access Journals (Sweden)

    Stamenković Zorana

    2015-01-01

    Full Text Available Introduction. The effects of orthodontic treatment are considered to be successful if the facial harmony is achieved, while the structures of soft tissue profile are in harmony with skeletal structures of neurocranium and viscerocranium. In patients with skeletal distal bite caused by mandibular retrognathism, facial esthetics is disturbed often, in terms of pronounced convexity of the profile and change in the position and relationship of the lips. Objective. The aim of this study was to determine the extent of soft tissue profile changes in patients with skeletal Class II malocclusion treated with three different orthodontic appliances: Fränkel functional regulator type I (FR-I, Balters’ Bionator type I and Hotz appliance. Methods. The study included 60 patients diagnosed with skeletal Class II malocclusion caused by mandibular retrognathism, in the period of early mixed dentition. Each subgroup of 20 patients was treated with a variety of orthodontic appliances. On the lateral cephalogram, before and after treatment, the following parameters were analyzed: T angle, H angle, the height of the upper lip, the position of the upper and lower lip in relation to the esthetic line. Within the statistical analysis the mean, maximum, minimum, standard deviation, coefficient of variation, two-factor analysis of variance with repeated measures and the factor analysis of variance were calculated using ANOVA, Bonferroni test and Student’s t-test. Results. A significant decrease of angles T and H was noticed in the application of FR-I, from 21.60° to 17.15°, and from 16.45° to 13.40° (p<0.001. FR-I decreased the height of the upper lip from 26.15 mm to 25.85 mm, while Hotz appliance and Balters’ Bionator type I increased the height of the upper lip, thereby deteriorating esthetics of the patient. Conclusion. All used orthodontic appliances lead to changes in soft tissue profile in terms of improving facial esthetics, with the most distinctive

  8. Approximate kernel competitive learning.

    Science.gov (United States)

    Wu, Jian-Sheng; Zheng, Wei-Shi; Lai, Jian-Huang

    2015-03-01

    Kernel competitive learning has been successfully used to achieve robust clustering. However, kernel competitive learning (KCL) is not scalable for large scale data processing, because (1) it has to calculate and store the full kernel matrix that is too large to be calculated and kept in the memory and (2) it cannot be computed in parallel. In this paper we develop a framework of approximate kernel competitive learning for processing large scale dataset. The proposed framework consists of two parts. First, it derives an approximate kernel competitive learning (AKCL), which learns kernel competitive learning in a subspace via sampling. We provide solid theoretical analysis on why the proposed approximation modelling would work for kernel competitive learning, and furthermore, we show that the computational complexity of AKCL is largely reduced. Second, we propose a pseudo-parallelled approximate kernel competitive learning (PAKCL) based on a set-based kernel competitive learning strategy, which overcomes the obstacle of using parallel programming in kernel competitive learning and significantly accelerates the approximate kernel competitive learning for large scale clustering. The empirical evaluation on publicly available datasets shows that the proposed AKCL and PAKCL can perform comparably as KCL, with a large reduction on computational cost. Also, the proposed methods achieve more effective clustering performance in terms of clustering precision against related approximate clustering approaches. Copyright © 2014 Elsevier Ltd. All rights reserved.

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

    Science.gov (United States)

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

    2014-03-01

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

  10. Approximating Markov Chains: What and why

    International Nuclear Information System (INIS)

    Pincus, S.

    1996-01-01

    Much of the current study of dynamical systems is focused on geometry (e.g., chaos and bifurcations) and ergodic theory. Yet dynamical systems were originally motivated by an attempt to open-quote open-quote solve,close-quote close-quote or at least understand, a discrete-time analogue of differential equations. As such, numerical, analytical solution techniques for dynamical systems would seem desirable. We discuss an approach that provides such techniques, the approximation of dynamical systems by suitable finite state Markov Chains. Steady state distributions for these Markov Chains, a straightforward calculation, will converge to the true dynamical system steady state distribution, with appropriate limit theorems indicated. Thus (i) approximation by a computable, linear map holds the promise of vastly faster steady state solutions for nonlinear, multidimensional differential equations; (ii) the solution procedure is unaffected by the presence or absence of a probability density function for the attractor, entirely skirting singularity, fractal/multifractal, and renormalization considerations. The theoretical machinery underpinning this development also implies that under very general conditions, steady state measures are weakly continuous with control parameter evolution. This means that even though a system may change periodicity, or become chaotic in its limiting behavior, such statistical parameters as the mean, standard deviation, and tail probabilities change continuously, not abruptly with system evolution. copyright 1996 American Institute of Physics

  11. Porphyrin-functionalized porous polysulfone membrane towards an optical sensor membrane for sorption and detection of cadmium(II)

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Lizhi, E-mail: zhaolizhi_phd@163.com [State Key Laboratory of Separation Membranes and Membrane Processes, School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Li, Min; Liu, Manman; Zhang, Yuecong [State Key Laboratory of Separation Membranes and Membrane Processes, School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Wu, Chenglin [School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 317000, Zhejiang Province (China); Zhang, Yuzhong, E-mail: zhangyz2004cn@163.com [State Key Laboratory of Separation Membranes and Membrane Processes, School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China)

    2016-01-15

    Highlights: • An optical sensor membrane is prepared by TMPyP and PNaSS-grafted PSF membrane. • The optical sensor membrane shows enhanced sorption for cadmium(II). • Visual and spectrophotometric detection can be achieved. • The functional membrane exhibits good stability and reusability. - Abstract: In this study, an optical sensor membrane was prepared for sorption and detection of cadmium(II) (Cd(II)) in aqueous solution. A polyanion, poly(sodium 4-styrenesulfonate) (PNaSS), was grafted onto the chloromethylated polysulfone (CMPSF) microporous membrane via surface-initiated ATRP. 5,10,15,20-tetrakis(4-N-methylpyridyl) porphyrin p-toluenesulfonate (TMPyP) was immobilized onto the PNaSS-grafted polysulfone (PSF-PNaSS) membrane through electrostatic interaction. The TMPyP-functionalized membrane exhibited an enhanced sorption for, and distinct color and spectral response to cadmium(II) (Cd(II)) in aqueous solution. Larger immobilization capacity of TMPyP on the membrane led to stronger sorption for Cd(II), and smaller one made the optical sensor have a faster (in minutes) and more sensitive response to the ion. The detection limit study indicated that the functional membrane with proper amount of TMPyP (<0.5 mg/g) could still have color and spectral response to Cd(II) solutions at an extreme low concentration (10{sup −4} mg/L). The optical sensor membrane exhibited good stability and reusability which made it efficient for various sorptive removal and detection applications.

  12. Auto-inhibitory regulation of angiotensin II functionality in hamster aorta during the early phases of dyslipidemia.

    Science.gov (United States)

    Pereira, Priscila Cristina; Pernomian, Larissa; Côco, Hariane; Gomes, Mayara Santos; Franco, João José; Marchi, Kátia Colombo; Hipólito, Ulisses Vilela; Uyemura, Sergio Akira; Tirapelli, Carlos Renato; de Oliveira, Ana Maria

    2016-06-15

    Emerging data point the crosstalk between dyslipidemia and renin-angiotensin system (RAS). Advanced dyslipidemia is described to induce RAS activation in the vasculature. However, the interplay between early dyslipidemia and the RAS remains unexplored. Knowing that hamsters and humans have a similar lipid profile, we investigated the effects of early and advanced dyslipidemia on angiotensin II-induced contraction. Cumulative concentration-response curves for angiotensin II (1.0pmol/l to 1.0µmol/l) were obtained in the hamster thoracic aorta. We also investigated the modulatory action of NAD(P)H oxidase on angiotensin II-induced contraction using ML171 (Nox-1 inhibitor, 0.5µmol/l) and VAS2870 (Nox-4 inhibitor, 5µmol/l). Early dyslipidemia was detected in hamsters treated with a cholesterol-rich diet for 15 days. Early dyslipidemia decreased the contraction induced by angiotensin II and the concentration of Nox-4-derived hydrogen peroxide. Advanced dyslipidemia, observed in hamsters treated with cholesterol-rich diet for 30 days, restored the contractile response induced by angiotensin II by compensatory mechanism that involves Nox-4-mediated oxidative stress. The hyporresponsiveness to angiotensin II may be an auto-inhibitory regulation of the angiotensinergic function during early dyslipidemia in an attempt to reduce the effects of the upregulation of the vascular RAS during the advanced stages of atherogenesis. The recovery of vascular angiotensin II functionality during the advanced phases of dyslipidemia is the result of the upregulation of redox-pro-inflammatory pathway that might be most likely involved in atherogenesis progression rather than in the recovery of vascular function. Taken together, our findings show the early phase of dyslipidemia may be the most favorable moment for effective atheroprotective therapeutic interventions. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Shearlets and Optimally Sparse Approximations

    DEFF Research Database (Denmark)

    Kutyniok, Gitta; Lemvig, Jakob; Lim, Wang-Q

    2012-01-01

    Multivariate functions are typically governed by anisotropic features such as edges in images or shock fronts in solutions of transport-dominated equations. One major goal both for the purpose of compression as well as for an efficient analysis is the provision of optimally sparse approximations...... optimally sparse approximations of this model class in 2D as well as 3D. Even more, in contrast to all other directional representation systems, a theory for compactly supported shearlet frames was derived which moreover also satisfy this optimality benchmark. This chapter shall serve as an introduction...... to and a survey about sparse approximations of cartoon-like images by band-limited and also compactly supported shearlet frames as well as a reference for the state-of-the-art of this research field....

  14. Rational approximations for tomographic reconstructions

    International Nuclear Information System (INIS)

    Reynolds, Matthew; Beylkin, Gregory; Monzón, Lucas

    2013-01-01

    We use optimal rational approximations of projection data collected in x-ray tomography to improve image resolution. Under the assumption that the object of interest is described by functions with jump discontinuities, for each projection we construct its rational approximation with a small (near optimal) number of terms for a given accuracy threshold. This allows us to augment the measured data, i.e., double the number of available samples in each projection or, equivalently, extend (double) the domain of their Fourier transform. We also develop a new, fast, polar coordinate Fourier domain algorithm which uses our nonlinear approximation of projection data in a natural way. Using augmented projections of the Shepp–Logan phantom, we provide a comparison between the new algorithm and the standard filtered back-projection algorithm. We demonstrate that the reconstructed image has improved resolution without additional artifacts near sharp transitions in the image. (paper)

  15. Approximation methods in probability theory

    CERN Document Server

    Čekanavičius, Vydas

    2016-01-01

    This book presents a wide range of well-known and less common methods used for estimating the accuracy of probabilistic approximations, including the Esseen type inversion formulas, the Stein method as well as the methods of convolutions and triangle function. Emphasising the correct usage of the methods presented, each step required for the proofs is examined in detail. As a result, this textbook provides valuable tools for proving approximation theorems. While Approximation Methods in Probability Theory will appeal to everyone interested in limit theorems of probability theory, the book is particularly aimed at graduate students who have completed a standard intermediate course in probability theory. Furthermore, experienced researchers wanting to enlarge their toolkit will also find this book useful.

  16. Practical Functional Approach to Quality Assessment in Subtitling: Pocahontas II – Case Study

    Directory of Open Access Journals (Sweden)

    Alaa Eddin Hussain

    2016-06-01

    Full Text Available The present research work deals with subtitling errors encountered by simulators and proof-readers. The resultant work is of significant contribution to problem decision makings in the field of quality assessment of audiovisual translation (AVT. The outcome of this paper is the result of accumulated working experience in this domain. The relevant errors are related to syntax, spelling, style, length of sentences, lack of clarity, and gender-related issues. These errors though made by one subtitler who has translated the animation feature film Pocahontas II released in 2012, are still typical and therefore a thorough investigation has been done and a set of linguistic rules has been suggested as a guideline for the audiovisual industry. These rules are to be added to the technical and software requirements sent by subtitling companies (such as the number of characters per line, the font, the reading speed per minute, and punctuation. This set of rules helps monitor the quality of the subtitled target text (TT.     Keywords: audiovisual translation, subtitling, quality assessment, practical functional approach, Arabic-English simulation

  17. Oxygen transport and cardiovascular function at extreme altitude: lessons from Operation Everest II

    Science.gov (United States)

    Sutton, J. R.; Reeves, J. T.; Groves, B. M.; Wagner, P. D.; Alexander, J. K.; Hultgren, H. N.; Cymerman, A.; Houston, C. S.

    1992-01-01

    Operation Everest II was designed to examine the physiological responses to gradual decompression simulating an ascent of Mt Everest (8,848 m) to an inspired PO2 of 43 mmHg. The principal studies conducted were cardiovascular, respiratory, muscular-skeletal and metabolic responses to exercise. Eight healthy males aged 21-31 years began the "ascent" and six successfully reached the "summit", where their resting arterial blood gases were PO2 = 30 mmHg and PCO2 = 11 mmHg, pH = 7.56. Their maximal oxygen uptake decreased from 3.98 +/- 0.2 L/min at sea level to 1.17 +/- 0.08 L/min at PIO2 43 mmHg. The principal factors responsible for oxygen transport from the atmosphere to tissues were (1) Alveolar ventilation--a four fold increase. (2) Diffusion from the alveolus to end capillary blood--unchanged. (3) Cardiac function (assessed by hemodynamics, echocardiography and electrocardiography)--normal--although maximum cardiac output and heart rate were reduced. (4) Oxygen extraction--maximal with PvO2 14.8 +/- 1 mmHg. With increasing altitude maximal blood and muscle lactate progressively declined although at any submaximal intensity blood and muscle lactate was higher at higher altitudes.

  18. Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study

    CERN Document Server

    Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica

    2003-01-01

    Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...

  19. RNA polymerase II transcriptional fidelity control and its functional interplay with DNA modifications

    Science.gov (United States)

    Xu, Liang; Wang, Wei; Chong, Jenny; Shin, Ji Hyun; Xu, Jun; Wang, Dong

    2016-01-01

    Accurate genetic information transfer is essential for life. As a key enzyme involved in the first step of gene expression, RNA polymerase II (Pol II) must maintain high transcriptional fidelity while it reads along DNA template and synthesizes RNA transcript in a stepwise manner during transcription elongation. DNA lesions or modifications may lead to significant changes in transcriptional fidelity or transcription elongation dynamics. In this review, we will summarize recent progress towards understanding the molecular basis of RNA Pol II transcriptional fidelity control and impacts of DNA lesions and modifications on Pol II transcription elongation. PMID:26392149

  20. I. Fission Probabilities, Fission Barriers, and Shell Effects. II. Particle Structure Functions

    Energy Technology Data Exchange (ETDEWEB)

    Jing, Kexing [Univ. of California, Berkeley, CA (United States)

    1999-05-01

    In Part I, fission excitation functions of osmium isotopes 185,186, 187, 189 Os produced in 3He +182,183, 184, 186W reactions, and of polonium isotopes 209,210, 211, 212Po produced in 3He/4He + 206, 207, 208Pb reactions, were measured with high precision. These excitation functions have been analyzed in detail based upon the transition state formalism. The fission barriers, and shell effects for the corresponding nuclei are extracted from the detailed analyses. A novel approach has been developed to determine upper limits of the transient time of the fission process. The upper limits are constrained by the fission probabilities of neighboring isotopes. The upper limits for the transient time set with this new method are 15x 10–21 sec and 25x 10–21 sec for 0s and Po compound nuclei, respectively. In Part II, we report on a search for evidence of the optical modulations in the energy spectra of alpha particles emitted from hot compound nuclei. The optical modulations are expected to arise from the ~-particle interaction with the rest of the nucleus as the particle prepares to exit. Some evidence for the modulations has been observed in the alpha spectra measured in the 3He-induced reactions, 3He + natAg in particular. The identification of the modulations involves a technique that subtracts the bulk statistical background from the measured alpha spectra, in order for the modulations to become visible in the residuals. Due to insufficient knowledge of the background spectra, however, the presented evidence should only be regarded as preliminary and tentative.

  1. A selective potentiometric copper (II) ion sensor based on the functionalized ZnO nanorods.

    Science.gov (United States)

    Khun, K; Ibupoto, Z H; Liu, X; Nur, O; Willander, M; Danielsson, B

    2014-09-01

    In this work, ZnO nanorods were hydrothermally grown on the gold-coated glass substrate and characterized by field emission scanning electron microscopy (FESEM) and X-ray diffraction (XRD) techniques. The ZnO nanorods were functionalized by two different approaches and performance of the sensor electrode was monitored. Fourier transform infrared spectroscopy (FTIR) was carried out for the confirmation of interaction between the ionophore molecules and ZnO nanorods. In addition to this, the surface of the electrode was characterized by X-ray photoelectron spectroscopy (XPS) showing the chemical and electronic state of the ionophore and ZnO nanorod components. The ionophore solution was prepared in the stabilizer, poly vinyl chloride (PVC) and additives, and then functionalized on the ZnO nanorods that have shown the Nernstian response with the slope of 31 mV/decade. However, the Cu2+ ion sensor was fabricated only by immobilizing the selective copper ion ionophore membrane without the use of PVC, plasticizers, additives and stabilizers and the sensor electrode showed a linear potentiometric response with a slope of 56.4 mV/decade within a large dynamic concentration range (from 1.0 x 10(-6) to 1.0 x 10(-1) M) of copper (II) nitrate solutions. The sensor showed excellent repeatability and reproducibility with response time of less than 10 s. The negligible response to potentially interfering metal ions such as calcium (Ca2+), magnesium (Mg2+), potassium (K+), iron (Fe3+), zinc (Zn2+), and sodium (Na+) allows this sensor to be used in biological studies. It may also be used as an indicator electrode in the potentiometric titration.

  2. Functional and biochemical responses of cultured heart cells to angiotensin II

    International Nuclear Information System (INIS)

    Allen, I.; Gaa, S.; Rogers, T.B.

    1986-01-01

    The authors have utilized a cultured neonatal rat heart myocyte system to study the molecular mechanisms involved in the stimulation of heart cells by angiotensin II (AII). The intact cultured cells, and membranes from these cells, have specific, high affinity receptors for 125 I-AII and for an AII antagonist, 125 I-Sar 1 ,Leu 8 -AII. Binding affinity was in the nanomolar range and was inhibited by guanine nucleotides. Functional studies on intact, beating cells revealed a maximal increase in contractile frequency of 50%, observed at 5 nM AII, with half maximal effects noted at around 1 nM. These responses were reversible and specific as the antagonist, Sar 1 , Ala 8 -AII, inhibited AII-induced chronotropic stimulation. AII (100 nM) had no effect on basal adenylate cyclase activity (20 pmoles cAMP/mg prot/min at 2.5mM Mg 2+ ) in cell membranes. Further, in membranes where cyclase activity was stimulated with isoproterenol (290 pmoles cAMP/mg prot/min at 2.5mM Mg 2+ ), addition of AII had no effect. The cyclase-inhibitory muscarinic agonist, carbachol, also failed to reduce isoproterenol-stimulated activity. In preliminary work with the intact cells, AII again did not alter basal cAMP levels (3-10 pmoles cAMP/mg prot). However, the hormone increased isoproterenol-stimulated cAMP levels by almost 50%. These cells are an excellent system for correlating AII receptor binding with functional and biochemical responses

  3. Functional role of the cytoplasmic tail domain of the major envelope fusion protein of group II baculoviruses

    NARCIS (Netherlands)

    Long, G.; Pan, M.; Westenberg, M.; Vlak, J.M.

    2006-01-01

    F proteins from baculovirus nucleopolyhedrovirus (NPV) group II members are the major budded virus (BV) viral envelope fusion proteins. They undergo furin-like proteolysis processing in order to be functional. F proteins from different baculovirus species have a long cytoplasmic tail domain (CTD),

  4. Synthesis, characterization, and reactivity of furan- and thiophene-functionalized bis(n-heterocyclic carbene) complexes of iron(II)

    KAUST Repository

    Rieb, Julia; Raba, Andreas; Haslinger, Stefan; Kaspar, Manuel; Pö thig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kü hn, Fritz

    2014-01-01

    The synthesis of iron(II) complexes bearing new heteroatom-functionalized methylene-bridged bis(N-heterocyclic carbene) ligands is reported. All complexes are characterized by single-crystal X-ray diffraction (SC-XRD), nuclear magnetic resonance

  5. Anion-assisted trans-cis isomerization of palladium(II) phosphine complexes containing acetanilide functionalities through hydrogen bonding interactions.

    Science.gov (United States)

    Lu, Xiao-Xia; Tang, Hau-San; Ko, Chi-Chiu; Wong, Jenny Ka-Yan; Zhu, Nianyong; Yam, Vivian Wing-Wah

    2005-03-28

    The anion-assisted shift of trans-cis isomerization equilibrium of a palladium(II) complex containing acetanilide functionalities brought about by allosteric hydrogen bonding interactions has been established by UV/Vis, 1H NMR, 31P NMR and ESI-MS studies.

  6. Urinary C-terminal telopeptide of type II collagen, radiological severity, and functional assessment in knee osteoarthritis: are these related?

    Directory of Open Access Journals (Sweden)

    Hayam M Abdel Ghany

    2016-01-01

    Conclusion This study further confirms that urinary CTX-II is an index of early cartilage degradation in knee OA even before radiological changes occurs. The functional assessment using the WOMAC is an easy inexpensive method in reflecting cartilage degradation. Moreover, this work supports the lack of association between the functional status of knee OA patients assessed using the WOMAC and their radiological severity measured using the Kellgren-Lawrence grading scale.

  7. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation.

    Science.gov (United States)

    Ma, Jin-Gang; Zhang, Cai-Rong; Gong, Ji-Jun; Wu, You-Zhi; Kou, Sheng-Zhong; Yang, Hua; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

    2015-08-24

    Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs) to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

  8. The Electronic Structures and Optical Properties of Alkaline-Earth Metals Doped Anatase TiO2: A Comparative Study of Screened Hybrid Functional and Generalized Gradient Approximation

    Directory of Open Access Journals (Sweden)

    Jin-Gang Ma

    2015-08-01

    Full Text Available Alkaline-earth metallic dopant can improve the performance of anatase TiO2 in photocatalysis and solar cells. Aiming to understand doping mechanisms, the dopant formation energies, electronic structures, and optical properties for Be, Mg, Ca, Sr, and Ba doped anatase TiO2 are investigated by using density functional theory calculations with the HSE06 and PBE functionals. By combining our results with those of previous studies, the HSE06 functional provides a better description of electronic structures. The calculated formation energies indicate that the substitution of a lattice Ti with an AEM atom is energetically favorable under O-rich growth conditions. The electronic structures suggest that, AEM dopants shift the valence bands (VBs to higher energy, and the dopant-state energies for the cases of Ca, Sr, and Ba are quite higher than Fermi levels, while the Be and Mg dopants result into the spin polarized gap states near the top of VBs. The components of VBs and dopant-states support that the AEM dopants are active in inter-band transitions with lower energy excitations. As to optical properties, Ca/Sr/Ba are more effective than Be/Mg to enhance absorbance in visible region, but the Be/Mg are superior to Ca/Sr/Ba for the absorbance improvement in near-IR region.

  9. On Covering Approximation Subspaces

    Directory of Open Access Journals (Sweden)

    Xun Ge

    2009-06-01

    Full Text Available Let (U';C' be a subspace of a covering approximation space (U;C and X⊂U'. In this paper, we show that and B'(X⊂B(X∩U'. Also, iff (U;C has Property Multiplication. Furthermore, some connections between outer (resp. inner definable subsets in (U;C and outer (resp. inner definable subsets in (U';C' are established. These results answer a question on covering approximation subspace posed by J. Li, and are helpful to obtain further applications of Pawlak rough set theory in pattern recognition and artificial intelligence.

  10. Prediction of individual mandibular changes induced by functional jaw orthopedics followed by fixed appliances in Class II patients.

    Science.gov (United States)

    Franchi, Lorenzo; Baccetti, Tiziano

    2006-11-01

    To identify pretreatment cephalometric variables for the prediction of individual mandibular outcomes of functional jaw orthopedics (FJO) followed by fixed appliances in Class II patients treated at the peak in mandibular growth. The study was performed on 51 subjects (24 females, 27 males) with Class II malocclusion. First-phase therapy was accomplished with a twin block in 16 subjects, a stainless steel crown Herbst in 15 subjects, and an acrylic splint Herbst in 20 subjects. Lateral cephalograms were available at the start of treatment with FJO and at the completion of fixed appliance therapy. All subjects received FJO at the peak in mandibular growth (CS 3 at T1). Individual responsiveness to Class II treatment including FJO was defined on the basis of the T2-T1 increment in total mandibular length (Co-Gn) when compared with untreated Class II subjects. Discriminant analysis identified a single predictive parameter (Co-Go-Me degrees) with a classification power of 80%. Pretreatment vertical and sagittal parameters were not able to improve the prediction based upon the mandibular angle. A Class II patient at the peak in skeletal maturation (CS 3) with a pretreatment Co-Go-Me degrees smaller than 125.5 degrees is expected to respond favorably to treatment including FJO. A Class II patient at CS 3 with a pretreatment value for Co-Go-Me degrees greater than 125.5 degrees is expected to respond poorly to treatment including FJO.

  11. Fabrication of the tea saponin functionalized reduced graphene oxide for fast adsorptive removal of Cd(II) from water

    Science.gov (United States)

    Li, Zhigang; Liu, Zhifeng; Wu, Zhibin; Zeng, Guangming; Shao, Binbin; Liu, Yujie; Jiang, Yilin; Zhong, Hua; Liu, Yang

    2018-05-01

    A novel graphene-based material of tea saponin functionalized reduced graphene oxide (TS-RGO) was synthesized via a facil thermal method, and it was characterized as the absorbent for Cd(II) removal from aqueous solutions. The factors on adsorption process including solution pH, contact time, initial concentration of Cd(II) and background electrolyte cations were studied to optimize the conditions for maximum adsorption at room temperature. The results indicated that Cd(II) adsorption was strongly dependent on pH and could be strongly affected by background electrolytes and ionic strength. The optimal pH and required equilibrium time was 6.0 and 10 min, respectively. The Cd(II) removal decreased with the presence of background electrolyte cations (Na+ < Ca2+ < Al3+). The adsorption kinetics of Cd(II) followed well with the pseudo-second-order model. The adsorption isotherm fitted well to the Langmuir model, indicating that the adsorption was a monolayer adsorption process occurred on the homogeneous surfaces of TS-RGO. The maximum monolayer adsorption capacity was 127 mg/g at 313 K and pH 6.0. Therefore, the TS-RGO was considered to be a cost-effective and promising material for the removal of Cd(II) from wastewater.

  12. Beyond the random phase approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2013-01-01

    We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for ab initio calculations of electronic correlation energies in solids and molecules. The method is an extension of the random phase approximation (RPA) derived from time-dependent density...... functional theory and the adiabatic connection fluctuation-dissipation theorem and contains no fitted parameters. The new kernel is shown to preserve the accurate description of dispersive interactions from RPA while significantly improving the description of short-range correlation in molecules, insulators......, and metals. For molecular atomization energies, the rALDA is a factor of 7 better than RPA and a factor of 4 better than the Perdew-Burke-Ernzerhof (PBE) functional when compared to experiments, and a factor of 3 (1.5) better than RPA (PBE) for cohesive energies of solids. For transition metals...

  13. Synthesis, characterization, and reactivity of furan- and thiophene-functionalized bis(n-heterocyclic carbene) complexes of iron(II)

    KAUST Repository

    Rieb, Julia

    2014-09-15

    The synthesis of iron(II) complexes bearing new heteroatom-functionalized methylene-bridged bis(N-heterocyclic carbene) ligands is reported. All complexes are characterized by single-crystal X-ray diffraction (SC-XRD), nuclear magnetic resonance (NMR) spectroscopy, and elemental analysis. Tetrakis(acetonitrile)-cis-[bis(o-imidazol-2-ylidenefuran)methane]iron(II) hexafluorophosphate (2a) and tetrakis(acetonitrile)-cis-[bis(o-imidazol-2-ylidenethiophene)methane]iron(II) hexafluorophosphate (2b) were obtained by aminolysis of [Fe{N(SiMe3)2}2(THF)] with furan- and thiophene-functionalized bis(imidazolium) salts 1a and 1b in acetonitrile. The SC-XRD structures of 2a and 2b show coordination of the bis(carbene) ligand in a bidentate fashion instead of a possible tetradentate coordination. The four other coordination sites of these distorted octahedral complexes are occupied by acetonitrile ligands. Crystallization of 2a in an acetone solution by the slow diffusion of Et2O led to the formation of cisdiacetonitriledi[ bis(o-imidazol-2-ylidenefuran)methane]iron(II) hexafluorophosphate (3a) with two bis(carbene) ligands coordinated in a bidentate manner and two cis-positioned acetonitrile molecules. Compounds 2a and 2b are the first reported iron(II) carbene complexes with four coordination sites occupied by solvent molecules, and it was demonstrated that those solvent ligands can undergo ligand-exchange reactions.

  14. o-Vanillin functionalized mesoporous silica – coated magnetite nanoparticles for efficient removal of Pb(II) from water

    International Nuclear Information System (INIS)

    Culita, Daniela C.; Simonescu, Claudia Maria; Patescu, Rodica-Elena; Dragne, Mioara; Stanica, Nicolae; Oprea, Ovidiu

    2016-01-01

    o-Vanillin functionalized mesoporous silica – coated magnetite (Fe 3 O 4 @MCM-41-N-oVan) was synthesized and fully characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, N 2 adsorption–desorption technique and magnetic measurements. The capacity of Fe 3 O 4 @MCM-41-N-oVan to adsorb Pb(II) from aqueous solutions was evaluated in comparison with raw mesoporous silica – coated magnetite (Fe 3 O 4 @MCM-41) and amino – modified mesoporous silica coated magnetite (Fe 3 O 4 @MCM-41-NH 2 ). The effect of adsorption process parameters such us pH, contact time, initial Pb(II) concentration was also investigated. The adsorption data were successfully fitted with the Langmuir model, exhibiting a maximum adsorption capacity of 155.71 mg/g at pH=4.4 and T=298 K. The results revealed that the adsorption rate was very high at the beginning of the adsorption process, 80–90% of the total amount of Pb(II) being removed within the first 60 min, depending on the initial concentration. The results of the present work suggest that Fe 3 O 4 @MCM-41-N-oVan is a suitable candidate for the separation of Pb(II) from contaminated water. - Graphical abstract: A novel magnetic adsorbent based on o-vanillin functionalized mesoporous silica – coated magnetite was synthesized and fully characterized and its adsorption capacity for Pb(II) ions in aqueous solutions was evaluated. The maximum adsorption capacity for Pb(II) ions was determined to be 155.71 mg g −1 . The adsorption rate was very high at the beginning of the adsorption process, 90% of the total amount of Pb(II) being removed within the first 60 min. Display Omitted

  15. [Adsorption kinetics and mechanism of lead (II) on polyamine-functionalized mesoporous activated carbon].

    Science.gov (United States)

    Li, Kun-Quan; Wang, Yan-Jin; Yang, Mei-Rong; Zhu, Zhi-Qiang; Zheng, Zheng

    2014-08-01

    Bagasse mesoporous carbon was prepared by microwave assisted H3 PO4 activation. Amido and imido groups were modified with ethanediamine on the channels' surface of mesoporous carbon through nitric oxidation and amide reaction. The influence of Pb(II) concentration, adsorption time on Pb(II) adsorption on the ethanediamine-modified mesoporous carbon (AC-EDA) was investigated. The adsorption kinetics and mechanism were also discussed. The results showed that AC-EDA had a great performance for Pb(II) adsorption, and more than 70% of Pb(II) was adsorbed in 5 minutes. The adsorption amount of Pb(II) on the carbon increased with the increase of solution pH in acidic conditions. It was found that AC-EDA had different binding energies on different adsorption sites for Pb(II) separation. The Pb(II) adsorption process on AC-EDA was controlled by intra-particle diffusion in the first 3 min, and then film diffusion played the important pole on the adsorption. The adsorption amount increased with the increase of temperature, indicating the adsorption was an endothermic reaction. The high adsorption energy (> 11 kJ x mol(-1)) implied that the) adsorption was a chemical adsorption. The XPS of AC-EDA before and after Pb(II) adsorption showed that the polyamine group was involved in the adsorption, and should be a main factor of the high efficient adsorption.

  16. Functional and structural analysis of photosystem II core complexes from spinach with high oxygen evolution capacity

    NARCIS (Netherlands)

    Haag, Elisabeth; Irrgang, Klaus-D.; Boekema, Egbert J.; Renger, Gernot

    1990-01-01

    Oxygen-evolving photo system II core complexes were prepared from spinach by solubilizing photosystem II membrane fragments with dodecyl-β-D-maltoside. The core complexes consist of the intrinsic 47-kDa, 43-kDa, D1 and D2 polypeptides, the two subunits of cytochrome b559 and the extrinsic 33-kDa

  17. Use of Two-Body Correlated Basis Functions with van der Waals Interaction to Study the Shape-Independent Approximation for a Large Number of Trapped Interacting Bosons

    Science.gov (United States)

    Lekala, M. L.; Chakrabarti, B.; Das, T. K.; Rampho, G. J.; Sofianos, S. A.; Adam, R. M.; Haldar, S. K.

    2017-05-01

    We study the ground-state and the low-lying excitations of a trapped Bose gas in an isotropic harmonic potential for very small (˜ 3) to very large (˜ 10^7) particle numbers. We use the two-body correlated basis functions and the shape-dependent van der Waals interaction in our many-body calculations. We present an exhaustive study of the effect of inter-atomic correlations and the accuracy of the mean-field equations considering a wide range of particle numbers. We calculate the ground-state energy and the one-body density for different values of the van der Waals parameter C6. We compare our results with those of the modified Gross-Pitaevskii results, the correlated Hartree hypernetted-chain equations (which also utilize the two-body correlated basis functions), as well as of the diffusion Monte Carlo for hard sphere interactions. We observe the effect of the attractive tail of the van der Waals potential in the calculations of the one-body density over the truly repulsive zero-range potential as used in the Gross-Pitaevskii equation and discuss the finite-size effects. We also present the low-lying collective excitations which are well described by a hydrodynamic model in the large particle limit.

  18. Distribution function approach to redshift space distortions. Part II: N-body simulations

    International Nuclear Information System (INIS)

    Okumura, Teppei; Seljak, Uroš; McDonald, Patrick; Desjacques, Vincent

    2012-01-01

    Measurement of redshift-space distortions (RSD) offers an attractive method to directly probe the cosmic growth history of density perturbations. A distribution function approach where RSD can be written as a sum over density weighted velocity moment correlators has recently been developed. In this paper we use results of N-body simulations to investigate the individual contributions and convergence of this expansion for dark matter. If the series is expanded as a function of powers of μ, cosine of the angle between the Fourier mode and line of sight, then there are a finite number of terms contributing at each order. We present these terms and investigate their contribution to the total as a function of wavevector k. For μ 2 the correlation between density and momentum dominates on large scales. Higher order corrections, which act as a Finger-of-God (FoG) term, contribute 1% at k ∼ 0.015hMpc −1 , 10% at k ∼ 0.05hMpc −1 at z = 0, while for k > 0.15hMpc −1 they dominate and make the total negative. These higher order terms are dominated by density-energy density correlations which contributes negatively to the power, while the contribution from vorticity part of momentum density auto-correlation adds to the total power, but is an order of magnitude lower. For μ 4 term the dominant term on large scales is the scalar part of momentum density auto-correlation, while higher order terms dominate for k > 0.15hMpc −1 . For μ 6 and μ 8 we find it has very little power for k −1 , shooting up by 2–3 orders of magnitude between k −1 and k −1 . We also compare the expansion to the full 2-d P ss (k,μ), as well as to the monopole, quadrupole, and hexadecapole integrals of P ss (k,μ). For these statistics an infinite number of terms contribute and we find that the expansion achieves percent level accuracy for kμ −1 at 6-th order, but breaks down on smaller scales because the series is no longer perturbative. We explore resummation of the terms into Fo

  19. Approximating The DCM

    DEFF Research Database (Denmark)

    Madsen, Rasmus Elsborg

    2005-01-01

    The Dirichlet compound multinomial (DCM), which has recently been shown to be well suited for modeling for word burstiness in documents, is here investigated. A number of conceptual explanations that account for these recent results, are provided. An exponential family approximation of the DCM...

  20. Approximation by Cylinder Surfaces

    DEFF Research Database (Denmark)

    Randrup, Thomas

    1997-01-01

    We present a new method for approximation of a given surface by a cylinder surface. It is a constructive geometric method, leading to a monorail representation of the cylinder surface. By use of a weighted Gaussian image of the given surface, we determine a projection plane. In the orthogonal...

  1. Preparation and characterization of trihydroxamic acid functionalized carbon materials for the removal of Cu(II) ions from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Godino-Salido, M. Luz, E-mail: mlgodino@ujaen.es [Departamento de Química Inorgánica y Orgánica, Facultad de Ciencias Experimentales, Universidad de Jaén, 23071, Jaén (Spain); Santiago-Medina, Antonio; López-Garzón, Rafael; Gutiérrez-Valero, María D.; Arranz-Mascarós, Paloma; López de la Torre, M. Dolores [Departamento de Química Inorgánica y Orgánica, Facultad de Ciencias Experimentales, Universidad de Jaén, 23071, Jaén (Spain); Domingo-García, María; López-Garzón, F. Javier [Departamento de Química Inorgánica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain)

    2016-11-30

    Highlights: • Hybrid materials made by irreversible adsorption of a deferoxamine derivative on ACs. • The surface trihydroxamate groups are the active functions of the hybrid materials. • Great adsorption capacity for Cu(II) of novel trihydroxamic acid functionalized ACs. • Desorption of Cu(II) from the loaded hybrid materials regenerates the parent hybrids. - Abstract: The main objective of this study is to prepare and characterize two functionalizated carbon materials with enhanced adsorptive properties for Cu(II). Thus, two novel hybrid materials have been prepared by a non-covalent functionalization method based on the adsorption of a pyrimidine-desferrioxamine-B conjugate compound (H{sub 4}L) on two activated carbons, ACs (labelled Merck and F). The adsorption of H{sub 4}L on the ACs is pH-dependent and highly irreversible. This is due to strong π-π interactions between the arene centers of the ACs and the pyrimidine moiety of H{sub 4}L. The textural characterization of the AC/H{sub 4}L hybrids shows large decreases of their surface areas. Thus the values of Merck and F are 1031 and 1426 m{sup 2}/g respectively, while these of Merck/H{sub 4}L and F/H{sub 4}L hybrids are 200 and 322 m{sup 2}/g. An important decrease in the micropore volumes is also found, due to the blockage of narrow porosity produced by the adsorption of H{sub 4}L molecules. The ACs/H{sub 4}L hybrids show larger adsorption capacities for Cu(II) (0.105(4) and 0.13(2) mmol/g, at pH 2.0, and 0.20(3) and 0.242(9) mmol/g, at pH 5.5, for Merck/H{sub 4}L and F/H{sub 4}L, respectively) than those of the ACs (0.024(6) and 0.096(9) mmol/g, at pH 2.0, and 0.10(2) and 0.177(8) mmol/g, at pH 5.5, for Merck and F respectively), which is explained on the basis of the complexing ability of the trihydroxamic acid functions. The desorption of Cu(II) from the ACs/H{sub 4}L/Cu(II) materials in acid solution allows the regeneration of most active sites (78.5% in the case of Merck/H{sub 4}L/Cu(II) and 83

  2. CIITA promoter I CARD-deficient mice express functional MHC class II genes in myeloid and lymphoid compartments.

    Science.gov (United States)

    Zinzow-Kramer, W M; Long, A B; Youngblood, B A; Rosenthal, K M; Butler, R; Mohammed, A-U-R; Skountzou, I; Ahmed, R; Evavold, B D; Boss, J M

    2012-06-01

    Three distinct promoters control the master regulator of major histocompatibility complex (MHC) class II expression, class II transactivator (CIITA), in a cell type-specific manner. Promoter I (pI) CIITA, expressed primarily by dendritic cells (DCs) and macrophages, expresses a unique isoform that contains a caspase-recruitment domain (CARD). The activity and function of this isoform are not understood, but are believed to enhance the function of CIITA in antigen-presenting cells. To determine whether isoform I of CIITA has specific functions, CIITA mutant mice were created in which isoform I was replaced with isoform III sequences. Mice in which pI and the CARD-encoding exon were deleted were also created. No defect in the formation of CD4 T cells, the ability to respond to a model antigen or bacterial or viral challenge was observed in mice lacking CIITA isoform I. Although CIITA and MHC-II expression was decreased in splenic DCs, pI knockout animals expressed CIITA from downstream promoters, suggesting that control of pI activity is mediated by unknown distal elements that could act at pIII, the B-cell promoter. Thus, no critical function is linked to the CARD domain of CIITA isoform I with respect to basic immune system development, function and challenge.

  3. Analytical approximation of neutron physics data

    International Nuclear Information System (INIS)

    Badikov, S.A.; Vinogradov, V.A.; Gaj, E.V.; Rabotnov, N.S.

    1984-01-01

    The method for experimental neutron-physical data analytical approximation by rational functions based on the Pade approximation is suggested. It is shown that the existence of the Pade approximation specific properties in polar zones is an extremely favourable analytical property essentially extending the convergence range and increasing its rate as compared with polynomial approximation. The Pade approximation is the particularly natural instrument for resonance curve processing as the resonances conform to the complex poles of the approximant. But even in a general case analytical representation of the data in this form is convenient and compact. Thus representation of the data on the neutron threshold reaction cross sections (BOSPOR constant library) in the form of rational functions lead to approximately twenty fold reduction of the storaged numerical information as compared with the by-point calculation at the same accWracy

  4. The Built Environment and Cognitive Disorders: Results From the Cognitive Function and Ageing Study II.

    Science.gov (United States)

    Wu, Yu-Tzu; Prina, A Matthew; Jones, Andy; Matthews, Fiona E; Brayne, Carol

    2017-07-01

    Built environment features have been related to behavior modification and might stimulate cognitive activity with a potential impact on cognitive health in later life. This study investigated cross-sectional associations between features of land use and cognitive impairment and dementia, and also explored urban and rural differences in these associations. Postcodes of the 7,505 community-based participants (aged ≥65 years) in the Cognitive Function and Ageing Study II (collected in 2008-2011) were linked to environmental data from government statistics. Multilevel logistic regression investigated associations between cognitive impairment (defined as Mini-Mental State Examination score ≤25) and dementia (Geriatric Mental Status and Automatic Geriatric Examination for Computer-Assisted Taxonomy organicity level ≥3) and land use features, including natural environment availability and land use mix, fitting interaction terms with three rural/urban categories. Data were analyzed in 2015. Associations between features of land use and cognitive impairment were not linear. After adjusting for individual-level factors and area deprivation, living in areas with high land use mix was associated with a nearly 30% decreased odds of cognitive impairment (OR=0.72, 95% CI=0.58, 0.89). This was similar, yet non-significant, for dementia (OR=0.70, 95% CI=0.46, 1.06). In conurbations, living in areas with high natural environment availability was associated with 30% reduced odds of cognitive impairment (OR=0.70, 95% CI=0.50, 0.97). Non-linear associations between features of land use and cognitive impairment were confirmed in this new cohort of older people in England. Both lack of and overload of environmental stimulation may be detrimental to cognition in later life. Copyright © 2017 American Journal of Preventive Medicine. Published by Elsevier Inc. All rights reserved.

  5. Photosystem II functionality in barley responds dynamically to changes in leaf manganese status

    Directory of Open Access Journals (Sweden)

    Sidsel Birkelund Schmidt

    2016-11-01

    Full Text Available A catalytic manganese (Mn cluster is required for the oxidation of water in the oxygen-evolving complex (OEC of photosystem II (PSII in plants. Despite this essential role of Mn in generating the electrons driving photosynthesis, limited information is available on how Mn deficiency affects PSII functionality. We have here used parameters derived from measurements of fluorescence induction kinetics (OJIP transients, non-photochemical quenching and PSII subunit composition to investigate how latent Mn deficiency changes the photochemistry in two barley genotypes differing in Mn efficiency. Mn deficiency caused dramatic reductions in the quantum yield of PSII and led to the appearance of two new inflection points, the K step and the D dip, in the OJIP fluorescence transients, indicating severe damage to the OEC. In addition, Mn deficiency decreased the ability to induce non-photochemical quenching (NPQ in the light, rendering the plants incapable of dissipating excess energy in a controlled way. Thus, the Mn deficient plants became severely affected in their ability to recover from high light-induced photoinhibition, especially under strong Mn deficiency. Interestingly, the Mn-efficient genotype was able to maintain a higher non-photochemical quenching than the Mn-inefficient genotype when exposed to mild Mn deficiency. However, during severe Mn deficiency, there were no differences between the two genotypes, suggesting a general loss of the ability to disassemble and repair PSII. The pronounced defects of PSII activity were supported by a dramatic decrease in the abundance of the OEC protein subunits, PsbP and PsbQ in response to Mn deficiency for both genotypes. We conclude that regulation of photosynthetic performance by means of maintaining and inducing NPQ mechanisms contribute to genotypic differences in the Mn efficiency of barley genotypes growing under conditions with mild Mn deficiency.

  6. Simultaneous Removal of Hg(II and Phenol Using Functionalized Activated Carbon Derived from Areca Nut Waste

    Directory of Open Access Journals (Sweden)

    Lalhmunsiama

    2017-07-01

    Full Text Available Areca nut waste was utilized to obtain high surface area activated carbon (AC, and it was further functionalized with succinic anhydride under microwave irradiation. The surface morphology and surface functional groups of the materials were discussed with the help of scanning electron microscope(SEM images and fourier transform infra-red (FT-IR analysis. The specific surface area of the AC and functionalized-AC was obtained by the Brunauer-Emmett-Teller (BET method, and found to be 367.303 and 308.032 m2/g, respectively. Batch experiments showed that higher pH favoured the removal of Hg(II, whereas the phenol removal was slightly affected by the changes in the solution pH. The kinetic data followed pseudo-first order kinetic model, and intra-particle diffusion played a significant role in the removal of both pollutants. The maximum sorption capacity of Hg(II and phenol were evaluated using Langmuir adsorption isotherms, and found to be 11.23 and 5.37 mg/g, respectively. The removal of Hg(II was significantly suppressed in the presence of chloride ions due to the formation of a HgCl2 species. The phenol was specifically adsorbed, forming the donor–acceptor complexes or π–π electron interactions at the surface of the solid. Further, a fixed-bed column study was conducted for both Hg(II and phenol. The loading capacity of the column was estimated using the nonlinear Thomas equation, and found to be 2.49 and 2.70 mg/g, respectively. Therefore, the study showed that functionalized AC obtained from areca nut waste could be employed as a sustainable adsorbent for the simultaneous removal of Hg(II and phenol from polluted water.

  7. Cosmological applications of Padé approximant

    International Nuclear Information System (INIS)

    Wei, Hao; Yan, Xiao-Peng; Zhou, Ya-Nan

    2014-01-01

    As is well known, in mathematics, any function could be approximated by the Padé approximant. The Padé approximant is the best approximation of a function by a rational function of given order. In fact, the Padé approximant often gives better approximation of the function than truncating its Taylor series, and it may still work where the Taylor series does not converge. In the present work, we consider the Padé approximant in two issues. First, we obtain the analytical approximation of the luminosity distance for the flat XCDM model, and find that the relative error is fairly small. Second, we propose several parameterizations for the equation-of-state parameter (EoS) of dark energy based on the Padé approximant. They are well motivated from the mathematical and physical points of view. We confront these EoS parameterizations with the latest observational data, and find that they can work well. In these practices, we show that the Padé approximant could be an useful tool in cosmology, and it deserves further investigation

  8. Cosmological applications of Padé approximant

    Science.gov (United States)

    Wei, Hao; Yan, Xiao-Peng; Zhou, Ya-Nan

    2014-01-01

    As is well known, in mathematics, any function could be approximated by the Padé approximant. The Padé approximant is the best approximation of a function by a rational function of given order. In fact, the Padé approximant often gives better approximation of the function than truncating its Taylor series, and it may still work where the Taylor series does not converge. In the present work, we consider the Padé approximant in two issues. First, we obtain the analytical approximation of the luminosity distance for the flat XCDM model, and find that the relative error is fairly small. Second, we propose several parameterizations for the equation-of-state parameter (EoS) of dark energy based on the Padé approximant. They are well motivated from the mathematical and physical points of view. We confront these EoS parameterizations with the latest observational data, and find that they can work well. In these practices, we show that the Padé approximant could be an useful tool in cosmology, and it deserves further investigation.

  9. Defining a procedure for predicting the duration of the approximately isothermal segments within the proposed drying regime as a function of the drying air parameters

    Science.gov (United States)

    Vasić, M.; Radojević, Z.

    2017-08-01

    One of the main disadvantages of the recently reported method, for setting up the drying regime based on the theory of moisture migration during drying, lies in a fact that it is based on a large number of isothermal experiments. In addition each isothermal experiment requires the use of different drying air parameters. The main goal of this paper was to find a way how to reduce the number of isothermal experiments without affecting the quality of the previously proposed calculation method. The first task was to define the lower and upper inputs as well as the output of the “black box” which will be used in the Box-Wilkinson’s orthogonal multi-factorial experimental design. Three inputs (drying air temperature, humidity and velocity) were used within the experimental design. The output parameter of the model represents the time interval between any two chosen characteristic points presented on the Deff - t. The second task was to calculate the output parameter for each planed experiments. The final output of the model is the equation which can predict the time interval between any two chosen characteristic points as a function of the drying air parameters. This equation is valid for any value of the drying air parameters which are within the defined area designated with lower and upper limiting values.

  10. Photosystem II function and dynamics in three widely used Arabidopsis thaliana accessions.

    Directory of Open Access Journals (Sweden)

    Lan Yin

    Full Text Available Columbia-0 (Col-0, Wassilewskija-4 (Ws-4, and Landsberg erecta-0 (Ler-0 are used as background lines for many public Arabidopsis mutant collections, and for investigation in laboratory conditions of plant processes, including photosynthesis and response to high-intensity light (HL. The photosystem II (PSII complex is sensitive to HL and requires repair to sustain its function. PSII repair is a multistep process controlled by numerous factors, including protein phosphorylation and thylakoid membrane stacking. Here we have characterized the function and dynamics of PSII complex under growth-light and HL conditions. Ws-4 displayed 30% more thylakoid lipids per chlorophyll and 40% less chlorophyll per carotenoid than Col-0 and Ler-0. There were no large differences in thylakoid stacking, photoprotection and relative levels of photosynthetic complexes among the three accessions. An increased efficiency of PSII closure was found in Ws-4 following illumination with saturation flashes or continuous light. Phosphorylation of the PSII D1/D2 proteins was reduced by 50% in Ws-4 as compared to Col-0 and Ler-0. An increase in abundance of the responsible STN8 kinase in response to HL treatment was found in all three accessions, but Ws-4 displayed 50% lower levels than Col-0 and Ler-0. Despite this, the HL treatment caused in Ws-4 the lagest extent of PSII inactivation, disassembly, D1 protein degradation, and the largest decrease in the size of stacked thylakoids. The dilution of chlorophyll-protein complexes with additional lipids and carotenoids in Ws-4 may represent a mechanism to facilitate lateral protein traffic in the membrane, thus compensating for the lack of a full complement of STN8 kinase. Nevertheless, additional PSII damage occurs in Ws-4, which exceeds the D1 protein synthesis capacity, thus leading to enhanced photoinhibition. Our findings are valuable for selection of appropriate background line for PSII characterization in Arabidopsis

  11. Functional requirements for the Tumulus I and II cap Waste Area Grouping 6 Oak Ridge National Laboratory

    International Nuclear Information System (INIS)

    Cox, L.C.

    1991-06-01

    The tumulus method of solid low-level waste (LLW) disposal began in 1989 with the Tumulus Disposal Demonstration (TDD) project, conducted on Tumulus I. LLW is contained in 4-ft x 4-ft x 6-ft boxes which are placed into precast concrete casks. The annular space around the box is grouted with a cementious grout before the lid is installed. The LLW does not contain RCRA materials or liquids. The casks are then stacked two high on the concrete tumulus pad. Prior to filling Tumulus I to capacity Tumulus II was constructed. Tumulus II will be filled to capacity by the end of 1991 at which time the Interim Waste Management Facility (IWMF) will have been constructed and will provide approximately six years of LLW disposal capacity. This project will provide interim closure of the Tumulus I and II by designing and constructing a multilayered cap, with monitoring capabilities, which will be consistent in purpose with the requirements of a Record of Decision (ROD) which will result from the Waste Area Group (WAG) 6 closure and remediation effort. Capping Tumulus I and II has been a part of the overall tumulus disposal plan since inception in the Low Level Waste Disposal, Development and Demonstration (LLWDDD) program strategy issued in 1988. This project consists of the design and construction of a low permeability cap over the Tumulus I and II disposal units. The cap shall incorporate a drainage system and be maintainable. The monitoring systems now in place will be modified and be utilized for post-closure monitoring of the pads and groundwater. The capability for performance assessment monitoring will be included in the design

  12. Prestack traveltime approximations

    KAUST Repository

    Alkhalifah, Tariq Ali

    2011-01-01

    Most prestack traveltime relations we tend work with are based on homogeneous (or semi-homogenous, possibly effective) media approximations. This includes the multi-focusing or double square-root (DSR) and the common reflection stack (CRS) equations. Using the DSR equation, I analyze the associated eikonal form in the general source-receiver domain. Like its wave-equation counterpart, it suffers from a critical singularity for horizontally traveling waves. As a result, I derive expansion based solutions of this eikonal based on polynomial expansions in terms of the reflection and dip angles in a generally inhomogenous background medium. These approximate solutions are free of singularities and can be used to estimate travetimes for small to moderate offsets (or reflection angles) in a generally inhomogeneous medium. A Marmousi example demonstrates the usefulness of the approach. © 2011 Society of Exploration Geophysicists.

  13. Topology, calculus and approximation

    CERN Document Server

    Komornik, Vilmos

    2017-01-01

    Presenting basic results of topology, calculus of several variables, and approximation theory which are rarely treated in a single volume, this textbook includes several beautiful, but almost forgotten, classical theorems of Descartes, Erdős, Fejér, Stieltjes, and Turán. The exposition style of Topology, Calculus and Approximation follows the Hungarian mathematical tradition of Paul Erdős and others. In the first part, the classical results of Alexandroff, Cantor, Hausdorff, Helly, Peano, Radon, Tietze and Urysohn illustrate the theories of metric, topological and normed spaces. Following this, the general framework of normed spaces and Carathéodory's definition of the derivative are shown to simplify the statement and proof of various theorems in calculus and ordinary differential equations. The third and final part is devoted to interpolation, orthogonal polynomials, numerical integration, asymptotic expansions and the numerical solution of algebraic and differential equations. Students of both pure an...

  14. Approximate Bayesian recursive estimation

    Czech Academy of Sciences Publication Activity Database

    Kárný, Miroslav

    2014-01-01

    Roč. 285, č. 1 (2014), s. 100-111 ISSN 0020-0255 R&D Projects: GA ČR GA13-13502S Institutional support: RVO:67985556 Keywords : Approximate parameter estimation * Bayesian recursive estimation * Kullback–Leibler divergence * Forgetting Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 4.038, year: 2014 http://library.utia.cas.cz/separaty/2014/AS/karny-0425539.pdf

  15. Approximating Preemptive Stochastic Scheduling

    OpenAIRE

    Megow Nicole; Vredeveld Tjark

    2009-01-01

    We present constant approximative policies for preemptive stochastic scheduling. We derive policies with a guaranteed performance ratio of 2 for scheduling jobs with release dates on identical parallel machines subject to minimizing the sum of weighted completion times. Our policies as well as their analysis apply also to the recently introduced more general model of stochastic online scheduling. The performance guarantee we give matches the best result known for the corresponding determinist...

  16. Optimization and approximation

    CERN Document Server

    Pedregal, Pablo

    2017-01-01

    This book provides a basic, initial resource, introducing science and engineering students to the field of optimization. It covers three main areas: mathematical programming, calculus of variations and optimal control, highlighting the ideas and concepts and offering insights into the importance of optimality conditions in each area. It also systematically presents affordable approximation methods. Exercises at various levels have been included to support the learning process.

  17. Deep functional analysis of synII, a 770-kilobase synthetic yeast chromosome.

    Science.gov (United States)

    Shen, Yue; Wang, Yun; Chen, Tai; Gao, Feng; Gong, Jianhui; Abramczyk, Dariusz; Walker, Roy; Zhao, Hongcui; Chen, Shihong; Liu, Wei; Luo, Yisha; Müller, Carolin A; Paul-Dubois-Taine, Adrien; Alver, Bonnie; Stracquadanio, Giovanni; Mitchell, Leslie A; Luo, Zhouqing; Fan, Yanqun; Zhou, Baojin; Wen, Bo; Tan, Fengji; Wang, Yujia; Zi, Jin; Xie, Zexiong; Li, Bingzhi; Yang, Kun; Richardson, Sarah M; Jiang, Hui; French, Christopher E; Nieduszynski, Conrad A; Koszul, Romain; Marston, Adele L; Yuan, Yingjin; Wang, Jian; Bader, Joel S; Dai, Junbiao; Boeke, Jef D; Xu, Xun; Cai, Yizhi; Yang, Huanming

    2017-03-10

    Here, we report the successful design, construction, and characterization of a 770-kilobase synthetic yeast chromosome II (synII). Our study incorporates characterization at multiple levels-including phenomics, transcriptomics, proteomics, chromosome segregation, and replication analysis-to provide a thorough and comprehensive analysis of a synthetic chromosome. Our Trans-Omics analyses reveal a modest but potentially relevant pervasive up-regulation of translational machinery observed in synII, mainly caused by the deletion of 13 transfer RNAs. By both complementation assays and SCRaMbLE (synthetic chromosome rearrangement and modification by loxP -mediated evolution), we targeted and debugged the origin of a growth defect at 37°C in glycerol medium, which is related to misregulation of the high-osmolarity glycerol response. Despite the subtle differences, the synII strain shows highly consistent biological processes comparable to the native strain. Copyright © 2017, American Association for the Advancement of Science.

  18. Deep functional analysis of synII, a 770 kb synthetic yeast chromosome

    Science.gov (United States)

    Gao, Feng; Gong, Jianhui; Abramczyk, Dariusz; Walker, Roy; Zhao, Hongcui; Chen, Shihong; Liu, Wei; Luo, Yisha; Müller, Carolin A.; Paul-Dubois-Taine, Adrien; Alver, Bonnie; Stracquadanio, Giovanni; Mitchell, Leslie A.; Luo, Zhouqing; Fan, Yanqun; Zhou, Baojin; Wen, Bo; Tan, Fengji; Wang, Yujia; Zi, Jin; Xie, Zexiong; Li, Bingzhi; Yang, Kun; Richardson, Sarah M.; Jiang, Hui; French, Christopher E.; Nieduszynski, Conrad A.; Koszul, Romain; Marston, Adele L.; Yuan, Yingjin; Wang, Jian; Bader, Joel S.; Dai, Junbiao; Boeke, Jef D.; Xu, Xun; Cai, Yizhi; Yang, Huanming

    2017-01-01

    Herein we report the successful design, construction and characterization of a 770 kb synthetic yeast chromosome II (synII). Our study incorporates characterization at multiple levels, including phenomics, transcriptomics, proteomics, chromosome segregation and replication analysis to provide a thorough and comprehensive analysis of a synthetic chromosome. Our “Trans-Omics” analyses reveal a modest but potentially significant pervasive up-regulation of translational machinery observed in synII is mainly caused by the deletion of 13 tRNAs. By both complementation assays and SCRaMbLE, we targeted and debuged the origin of a growth defect at 37°C in glycerol medium, which is related to misregulation of the HOG response. Despite the subtle differences, the synII strain shows highly consistent biological processes comparable to the native strain. PMID:28280153

  19. Functional and operational design requirements for decontamination and decommissioning of the EBR-I Mark-II NaK: Final report

    International Nuclear Information System (INIS)

    Brown, B.W.; Crandall, D.L.; Dafoe, R.E.; Dolenc, M.R.; LaRue, D.M.

    1987-09-01

    Approximately 180 gal of sodium/potassium (NaK) eutectic liquid metal were severely radioactively contaminated during a meltdown of the Mark-II core of the Experimental Breeder Reactor-I (EBR-I) in November 1955. This contaminated NaK, which is contained in four vessels, is currently stored in an underground bunker located at the Army Reentry Vehicle Facility Site (ARVFS) located approximately at the center of the Idaho National Engineering Laboratory (INEL). This document presents the Functional and Operational Requirements (F and ORs) for the D and D of the contaminated NaK and the ARVFS bunker site. This project will chemically deactivate the NaK; dispose of the radioactively contaminated product at a designated burial site; chemically deactivate any residual NaK in the containers, and dispose of the containers at a designated burial site; decontaminate and decommission any contaminated process equipment used in these operations, and decontaminate and decommission the ARVFS bunker site. Completion of the above technical objectives will allow for the effective disposition of the NaK, and will return the ARFVS bunker and immediate area to a reusable condition. Upon completion, the ARVFS NaK, which is now considered a significant potential hazard, will be removed from the Surplus Facilities Management Program priority listing of projects. 33 refs., 8 figs

  20. Kinetic and isotherm modeling of Cd (II) adsorption by L-cysteine functionalized multi-walled carbon nanotubes as adsorbent.

    Science.gov (United States)

    Taghavi, Mahmoud; Zazouli, Mohammad Ali; Yousefi, Zabihollah; Akbari-adergani, Behrouz

    2015-11-01

    In this study, multi-walled carbon nanotubes were functionalized by L-cysteine to show the kinetic and isotherm modeling of Cd (II) ions onto L-cysteine functionalized multi-walled carbon nanotubes. The adsorption behavior of Cd (II) ion was studied by varying parameters including dose of L-MWCNTs, contact time, and cadmium concentration. Equilibrium adsorption isotherms and kinetics were also investigated based on Cd (II) adsorption tests. The results showed that an increase in contact time and adsorbent dosage resulted in increase of the adsorption rate. The optimum condition of the Cd (II) removal process was found at pH=7.0, 15 mg/L L-MWCNTs dosage, 6 mg/L cadmium concentration, and contact time of 60 min. The removal percent was equal to 89.56 at optimum condition. Langmuir and Freundlich models were employed to analyze the experimental data. The data showed well fitting with the Langmuir model (R2=0.994) with q max of 43.47 mg/g. Analyzing the kinetic data by the pseudo-first-order and pseudo-second-order equations revealed that the adsorption of cadmium using L-MWSNTs following the pseudo-second-order kinetic model with correlation coefficients (R2) equals to 0.998, 0.992, and 0.998 for 3, 6, and 9 mg/L Cd (II) concentrations, respectively. The experimental data fitted very well with the pseudo-second-order. Overall, treatment of polluted solution to Cd (II) by adsorption process using L-MWCNT can be considered as an effective technology.