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Sample records for fast multipole method-based

  1. An overview of fast multipole methods

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1995-11-01

    A number of physics problems may be cast in terms of Hilbert-Schmidt integral equations. In many cases, the integrals tend to be zero over a large portion of the domain of interest. All of the information is contained in compact regions of the domain which renders their use very attractive from the standpoint of efficient numerical computation. Discrete representation of these integrals leads to a system of N elements which have pair-wise interactions with one another. A direct solution technique requires computational effort which is O(N{sup 2}). Fast multipole methods (FMM) have been widely used in recent years to obtain solutions to these problems requiring a computational effort of only O(Nln N) or O(N). In this paper we present an overview of several variations of the fast multipole method along with examples of its use in solving a variety of physical problems.

  2. Dynamic Adaptive Runtime Systems for Advanced Multipole Method-based Science Achievement

    NASA Astrophysics Data System (ADS)

    Debuhr, Jackson; Anderson, Matthew; Sterling, Thomas; Zhang, Bo

    2015-04-01

    Multipole methods are a key computational kernel for a large class of scientific applications spanning multiple disciplines. Yet many of these applications are strong scaling constrained when using conventional programming practices. Hardware parallelism continues to grow, emphasizing medium and fine-grained thread parallelism rather than the coarse-grained process parallelism favored by conventional programming practices. Emerging, dynamic task management execution models can go beyond these conventional practices to significantly improve both efficiency and scalability for algorithms like multipole methods which exhibit irregular and time-varying execution properties. We present a new scientific library, DASHMM, built on the ParalleX HPX-5 runtime system, which explores the use of dynamic adaptive runtime techniques to improve scalability and efficiency for multipole-method based scientific computing. DASHMM allows application scientists to rapidly create custom, scalable, and efficient multipole methods, especially targeting the Fast Multipole Method and the Barnes-Hut N-body algorithm. After a discussion of the system and its goals, some application examples will be presented.

  3. A fast multipole transformation for global climate calculations

    SciTech Connect

    Holmes, J.A.; Wang, Z.; Drake, J.B.; Lyon, B.F.; Chen, W.T.

    1996-01-01

    A fast multipole transformation is adapted to the evaluation of summations that occur in global climate calculations when transforming between spatial and spherical harmonic representations. For each summation, the timing of the fast multipole transformation scales linearly with the number of latitude gridpoints, but the timing for direct evaluations scales quadratically. In spite of a larger computational overhead, this scaling advantage renders the fast multipole method faster than direct evaluation for transformations involving greater than approximately 300 to 500 gridpoints. Convergence of the fast multipole transformation is accurate to machine precision. As the resolution in global climate calculations continues to increase, an increasingly large fraction of the computational work involves the transformation between spatial and spherical harmonic representations. The fast multipole transformation offers a significant reduction in computational time for these high-resolution cases.

  4. A new simple multidomain fast multipole boundary element method

    NASA Astrophysics Data System (ADS)

    Huang, S.; Liu, Y. J.

    2016-09-01

    A simple multidomain fast multipole boundary element method (BEM) for solving potential problems is presented in this paper, which can be applied to solve a true multidomain problem or a large-scale single domain problem using the domain decomposition technique. In this multidomain BEM, the coefficient matrix is formed simply by assembling the coefficient matrices of each subdomain and the interface conditions between subdomains without eliminating any unknown variables on the interfaces. Compared with other conventional multidomain BEM approaches, this new approach is more efficient with the fast multipole method, regardless how the subdomains are connected. Instead of solving the linear system of equations directly, the entire coefficient matrix is partitioned and decomposed using Schur complement in this new approach. Numerical results show that the new multidomain fast multipole BEM uses fewer iterations in most cases with the iterative equation solver and less CPU time than the traditional fast multipole BEM in solving large-scale BEM models. A large-scale fuel cell model with more than 6 million elements was solved successfully on a cluster within 3 h using the new multidomain fast multipole BEM.

  5. Accelerated panel methods using the fast multipole method

    NASA Technical Reports Server (NTRS)

    Leathrum, James F., Jr.

    1994-01-01

    Panel methods are commonly used in computational fluid dynamics for the solution of potential flow problems. The methods are a numerical technique based on the surface distribution of singularity elements. The solution is the process of finding the strength of the singularity elements distributed over the body's surface. This process involves the solution of the matrix problem Pq = p' for a set of unknowns q. The Fast Multipole Method is used to directly compute q without using matrix solvers. The algorithm works in O(N) time for N points, a great improvement over standard matrix solvers. In panel methods, the surface of a body is divided into a series of quadrilateral panels. The methods involve the computation of the influence of all other panels on each individual panel. The influence is based on the surface distribution, though this can be approximated by the area for distant panels. An alternative approximation, though with arbitrary accuracy, is to develop a multipole expansion about the center of the panel to describe the effect of a given panel on distant points in space. The expansion is based on the moments of the panel, thus allow the use of various surface distributions without changing the basic algorithm, just the computation of the various moments. The expansions are then manipulated in a tree walk to develop Taylor series expansions about a point in space which describe the effect of all distant panels on any point within a volume of convergence. The effect of near panels then needs to be computed directly, but the effect of all distant panels can be computed by simply evaluating the resulting expansion. The Fast Multipole Method has been applied to panel methods for the solution of source and doublet distributions. A major feature of the algorithm is that the algorithm does not change to derive the potential and velocity for sources and doublets. The same expansions can be used for both sources and doublets. Since the velocity is related to the

  6. A Massively Parallel Adaptive Fast Multipole Method on Heterogeneous Architectures

    SciTech Connect

    Lashuk, Ilya; Chandramowlishwaran, Aparna; Langston, Harper; Nguyen, Tuan-Anh; Sampath, Rahul S; Shringarpure, Aashay; Vuduc, Richard; Ying, Lexing; Zorin, Denis; Biros, George

    2012-01-01

    We describe a parallel fast multipole method (FMM) for highly nonuniform distributions of particles. We employ both distributed memory parallelism (via MPI) and shared memory parallelism (via OpenMP and GPU acceleration) to rapidly evaluate two-body nonoscillatory potentials in three dimensions on heterogeneous high performance computing architectures. We have performed scalability tests with up to 30 billion particles on 196,608 cores on the AMD/CRAY-based Jaguar system at ORNL. On a GPU-enabled system (NSF's Keeneland at Georgia Tech/ORNL), we observed 30x speedup over a single core CPU and 7x speedup over a multicore CPU implementation. By combining GPUs with MPI, we achieve less than 10 ns/particle and six digits of accuracy for a run with 48 million nonuniformly distributed particles on 192 GPUs.

  7. Fast multipole method for the biharmonic equation in three dimensions

    NASA Astrophysics Data System (ADS)

    Gumerov, Nail A.; Duraiswami, Ramani

    2006-06-01

    The evaluation of sums (matrix-vector products) of the solutions of the three-dimensional biharmonic equation can be accelerated using the fast multipole method, while memory requirements can also be significantly reduced. We develop a complete translation theory for these equations. It is shown that translations of elementary solutions of the biharmonic equation can be achieved by considering the translation of a pair of elementary solutions of the Laplace equations. The extension of the theory to the case of polyharmonic equations in R3 is also discussed. An efficient way of performing the FMM for biharmonic equations using the solution of a complex valued FMM for the Laplace equation is presented. Compared to previous methods presented for the biharmonic equation our method appears more efficient. The theory is implemented and numerical tests presented that demonstrate the performance of the method for varying problem sizes and accuracy requirements. In our implementation, the FMM for the biharmonic equation is faster than direct matrix-vector product for a matrix size of 550 for a relative L2 accuracy ɛ2 = 10 -4, and N = 3550 for ɛ2 = 10 -12.

  8. Geodynamic simulations using the fast multipole boundary element method

    NASA Astrophysics Data System (ADS)

    Drombosky, Tyler W.

    Interaction between viscous fluids models two important phenomena in geophysics: (i) the evolution of partially molten rocks, and (ii) the dynamics of Ultralow-Velocity Zones. Previous attempts to numerically model these behaviors have been plagued either by poor resolution at the fluid interfaces or high computational costs. We employ the Fast Multipole Boundary Element Method, which tracks the evolution of the fluid interfaces explicitly and is scalable to large problems, to model these systems. The microstructure of partially molten rocks strongly influences the macroscopic physical properties. The fractional area of intergranular contact, contiguity, is a key parameter that controls the elastic strength of the grain network in the partially molten aggregate. We study the influence of matrix deformation on the contiguity of an aggregate by carrying out pure shear and simple shear deformations of an aggregate. We observe that the differential shortening, the normalized difference between the major and minor axes of grains is inversely related to the ratio between the principal components of the contiguity tensor. From the numerical results, we calculate the seismic anisotropy resulting from melt redistribution during pure and simple shear deformation. During deformation, the melt is expelled from tubules along three grain corners to films along grain edges. The initially isotropic fractional area of intergranular contact, contiguity, becomes anisotropic due to deformation. Consequently, the component of contiguity evaluated on the plane parallel to the axis of maximum compressive stress decreases. We demonstrate that the observed global shear wave anisotropy and shear wave speed reduction of the Lithosphere-Asthenosphere Boundary are best explained by 0.1 vol% partial melt distributed in horizontal films created by deformation. We use our microsimulation in conjunction with a large scale mantle deep Earth simulation to gain insight into the formation of

  9. A wideband fast multipole boundary element method for half-space/plane-symmetric acoustic wave problems

    NASA Astrophysics Data System (ADS)

    Zheng, Chang-Jun; Chen, Hai-Bo; Chen, Lei-Lei

    2013-04-01

    This paper presents a novel wideband fast multipole boundary element approach to 3D half-space/plane-symmetric acoustic wave problems. The half-space fundamental solution is employed in the boundary integral equations so that the tree structure required in the fast multipole algorithm is constructed for the boundary elements in the real domain only. Moreover, a set of symmetric relations between the multipole expansion coefficients of the real and image domains are derived, and the half-space fundamental solution is modified for the purpose of applying such relations to avoid calculating, translating and saving the multipole/local expansion coefficients of the image domain. The wideband adaptive multilevel fast multipole algorithm associated with the iterative solver GMRES is employed so that the present method is accurate and efficient for both lowand high-frequency acoustic wave problems. As for exterior acoustic problems, the Burton-Miller method is adopted to tackle the fictitious eigenfrequency problem involved in the conventional boundary integral equation method. Details on the implementation of the present method are described, and numerical examples are given to demonstrate its accuracy and efficiency.

  10. A Fourier-series-based kernel-independent fast multipole method

    SciTech Connect

    Zhang Bo; Huang Jingfang; Pitsianis, Nikos P.; Sun Xiaobai

    2011-07-01

    We present in this paper a new kernel-independent fast multipole method (FMM), named as FKI-FMM, for pairwise particle interactions with translation-invariant kernel functions. FKI-FMM creates, using numerical techniques, sufficiently accurate and compressive representations of a given kernel function over multi-scale interaction regions in the form of a truncated Fourier series. It provides also economic operators for the multipole-to-multipole, multipole-to-local, and local-to-local translations that are typical and essential in the FMM algorithms. The multipole-to-local translation operator, in particular, is readily diagonal and does not dominate in arithmetic operations. FKI-FMM provides an alternative and competitive option, among other kernel-independent FMM algorithms, for an efficient application of the FMM, especially for applications where the kernel function consists of multi-physics and multi-scale components as those arising in recent studies of biological systems. We present the complexity analysis and demonstrate with experimental results the FKI-FMM performance in accuracy and efficiency.

  11. A fast Fourier transform on multipoles (FFTM) algorithm for solving Helmholtz equation in acoustics analysis.

    PubMed

    Ong, Eng Teo; Lee, Heow Pueh; Lim, Kian Meng

    2004-09-01

    This article presents a fast algorithm for the efficient solution of the Helmholtz equation. The method is based on the translation theory of the multipole expansions. Here, the speedup comes from the convolution nature of the translation operators, which can be evaluated rapidly using fast Fourier transform algorithms. Also, the computations of the translation operators are accelerated by using the recursive formulas developed recently by Gumerov and Duraiswami [SIAM J. Sci. Comput. 25, 1344-1381(2003)]. It is demonstrated that the algorithm can produce good accuracy with a relatively low order of expansion. Efficiency analyses of the algorithm reveal that it has computational complexities of O(Na), where a ranges from 1.05 to 1.24. However, this method requires substantially more memory to store the translation operators as compared to the fast multipole method. Hence, despite its simplicity in implementation, this memory requirement issue may limit the application of this algorithm to solving very large-scale problems.

  12. Application of Fast Multipole Methods to the NASA Fast Scattering Code

    NASA Technical Reports Server (NTRS)

    Dunn, Mark H.; Tinetti, Ana F.

    2008-01-01

    The NASA Fast Scattering Code (FSC) is a versatile noise prediction program designed to conduct aeroacoustic noise reduction studies. The equivalent source method is used to solve an exterior Helmholtz boundary value problem with an impedance type boundary condition. The solution process in FSC v2.0 requires direct manipulation of a large, dense system of linear equations, limiting the applicability of the code to small scales and/or moderate excitation frequencies. Recent advances in the use of Fast Multipole Methods (FMM) for solving scattering problems, coupled with sparse linear algebra techniques, suggest that a substantial reduction in computer resource utilization over conventional solution approaches can be obtained. Implementation of the single level FMM (SLFMM) and a variant of the Conjugate Gradient Method (CGM) into the FSC is discussed in this paper. The culmination of this effort, FSC v3.0, was used to generate solutions for three configurations of interest. Benchmarking against previously obtained simulations indicate that a twenty-fold reduction in computational memory and up to a four-fold reduction in computer time have been achieved on a single processor.

  13. The fast multipole method and point dipole moment polarizable force fields

    NASA Astrophysics Data System (ADS)

    Coles, Jonathan P.; Masella, Michel

    2015-01-01

    We present an implementation of the fast multipole method for computing Coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected O(N) scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of fast multipole method combined with state-of-the-art chemical models in molecular dynamical systems.

  14. Comparing precorrected-FFT and fast multipole algorithms for solving three-dimensional potential integral equations

    SciTech Connect

    White, J.; Phillips, J.R.; Korsmeyer, T.

    1994-12-31

    Mixed first- and second-kind surface integral equations with (1/r) and {partial_derivative}/{partial_derivative} (1/r) kernels are generated by a variety of three-dimensional engineering problems. For such problems, Nystroem type algorithms can not be used directly, but an expansion for the unknown, rather than for the entire integrand, can be assumed and the product of the singular kernal and the unknown integrated analytically. Combining such an approach with a Galerkin or collocation scheme for computing the expansion coefficients is a general approach, but generates dense matrix problems. Recently developed fast algorithms for solving these dense matrix problems have been based on multipole-accelerated iterative methods, in which the fast multipole algorithm is used to rapidly compute the matrix-vector products in a Krylov-subspace based iterative method. Another approach to rapidly computing the dense matrix-vector products associated with discretized integral equations follows more along the lines of a multigrid algorithm, and involves projecting the surface unknowns onto a regular grid, then computing using the grid, and finally interpolating the results from the regular grid back to the surfaces. Here, the authors describe a precorrectted-FFT approach which can replace the fast multipole algorithm for accelerating the dense matrix-vector product associated with discretized potential integral equations. The precorrected-FFT method, described below, is an order n log(n) algorithm, and is asymptotically slower than the order n fast multipole algorithm. However, initial experimental results indicate the method may have a significant constant factor advantage for a variety of engineering problems.

  15. Fast inverse scattering solutions using the distorted Born iterative method and the multilevel fast multipole algorithm

    PubMed Central

    Hesford, Andrew J.; Chew, Weng C.

    2010-01-01

    The distorted Born iterative method (DBIM) computes iterative solutions to nonlinear inverse scattering problems through successive linear approximations. By decomposing the scattered field into a superposition of scattering by an inhomogeneous background and by a material perturbation, large or high-contrast variations in medium properties can be imaged through iterations that are each subject to the distorted Born approximation. However, the need to repeatedly compute forward solutions still imposes a very heavy computational burden. To ameliorate this problem, the multilevel fast multipole algorithm (MLFMA) has been applied as a forward solver within the DBIM. The MLFMA computes forward solutions in linear time for volumetric scatterers. The typically regular distribution and shape of scattering elements in the inverse scattering problem allow the method to take advantage of data redundancy and reduce the computational demands of the normally expensive MLFMA setup. Additional benefits are gained by employing Kaczmarz-like iterations, where partial measurements are used to accelerate convergence. Numerical results demonstrate both the efficiency of the forward solver and the successful application of the inverse method to imaging problems with dimensions in the neighborhood of ten wavelengths. PMID:20707438

  16. Fast inverse scattering solutions using the distorted Born iterative method and the multilevel fast multipole algorithm.

    PubMed

    Hesford, Andrew J; Chew, Weng C

    2010-08-01

    The distorted Born iterative method (DBIM) computes iterative solutions to nonlinear inverse scattering problems through successive linear approximations. By decomposing the scattered field into a superposition of scattering by an inhomogeneous background and by a material perturbation, large or high-contrast variations in medium properties can be imaged through iterations that are each subject to the distorted Born approximation. However, the need to repeatedly compute forward solutions still imposes a very heavy computational burden. To ameliorate this problem, the multilevel fast multipole algorithm (MLFMA) has been applied as a forward solver within the DBIM. The MLFMA computes forward solutions in linear time for volumetric scatterers. The typically regular distribution and shape of scattering elements in the inverse scattering problem allow the method to take advantage of data redundancy and reduce the computational demands of the normally expensive MLFMA setup. Additional benefits are gained by employing Kaczmarz-like iterations, where partial measurements are used to accelerate convergence. Numerical results demonstrate both the efficiency of the forward solver and the successful application of the inverse method to imaging problems with dimensions in the neighborhood of ten wavelengths.

  17. AFMPB: An Adaptive Fast Multipole Poisson-Boltzmann Solver for Calculating Electrostatics in Biomolecular Systems

    PubMed Central

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2010-01-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole to local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. PMID:20532187

  18. Fast multipole and space adaptive multiresolution methods for the solution of the Poisson equation

    NASA Astrophysics Data System (ADS)

    Bilek, Petr; Duarte, Max; Nečas, David; Bourdon, Anne; Bonaventura, Zdeněk

    2016-09-01

    This work focuses on the conjunction of the fast multipole method (FMM) with the space adaptive multiresolution (MR) technique for grid adaptation. Since both methods, MR and FMM provide a priori error estimates, both achieve O(N) computational complexity, and both operate on the same hierarchical space division, their conjunction represents a natural choice when designing a numerically efficient and robust strategy for time dependent problems. Special attention is given to the use of these methods in the simulation of streamer discharges in air. We have designed a FMM Poisson solver on multiresolution adapted grid in 2D. The accuracy and the computation complexity of the solver has been verified for a set of manufactured solutions. We confirmed that the developed solver attains desired accuracy and this accuracy is controlled only by the number of terms in the multipole expansion in combination with the multiresolution accuracy tolerance. The implementation has a linear computation complexity O(N).

  19. Multifrequency and multidirection optimizations of antenna arrays using heuristic algorithms and the multilevel fast multipole algorithm

    NASA Astrophysics Data System (ADS)

    Önol, Can; Alkış, Sena; Gökçe, Özer; Ergül, Özgür

    2016-07-01

    We consider fast and efficient optimizations of arrays involving three-dimensional antennas with arbitrary shapes and geometries. Heuristic algorithms, particularly genetic algorithms, are used for optimizations, while the required solutions are carried out accurately and efficiently via the multilevel fast multipole algorithm (MLFMA). The superposition principle is employed to reduce the number of MLFMA solutions to the number of array elements per frequency. The developed mechanism is used to optimize arrays for multifrequency and/or multidirection operations, i.e., to find the most suitable set of antenna excitations for desired radiation characteristics simultaneously at different frequencies and/or directions. The capabilities of the optimization environment are demonstrated on arrays of bowtie and Vivaldi antennas.

  20. Preconditioning based on Calderon's formulae for periodic fast multipole methods for Helmholtz' equation

    NASA Astrophysics Data System (ADS)

    Niino, Kazuki; Nishimura, Naoshi

    2012-01-01

    Solution of periodic boundary value problems is of interest in various branches of science and engineering such as optics, electromagnetics and mechanics. In our previous studies we have developed a periodic fast multipole method (FMM) as a fast solver of wave problems in periodic domains. It has been found, however, that the convergence of the iterative solvers for linear equations slows down when the solutions show anomalies related to the periodicity of the problems. In this paper, we propose preconditioning schemes based on Calderon's formulae to accelerate convergence of iterative solvers in the periodic FMM for Helmholtz' equations. The proposed preconditioners can be implemented more easily than conventional ones. We present several numerical examples to test the performance of the proposed preconditioners. We show that the effectiveness of these preconditioners is definite even near anomalies.

  1. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2010-06-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Program summaryProgram title: AFMPB: Adaptive fast multipole Poisson-Boltzmann solver Catalogue identifier: AEGB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 453 649 No. of bytes in distributed program, including test data, etc.: 8 764 754 Distribution format: tar.gz Programming language: Fortran Computer: Any Operating system: Any RAM: Depends on the size of the discretized biomolecular system Classification: 3 External routines: Pre- and post-processing tools are required for generating the boundary elements and for visualization. Users can use MSMS ( http://www.scripps.edu/~sanner/html/msms_home.html) for pre-processing, and VMD ( http://www.ks.uiuc.edu/Research/vmd/) for visualization. Sub-programs included: An iterative Krylov subspace solvers package from SPARSKIT by Yousef Saad ( http://www-users.cs.umn.edu/~saad/software/SPARSKIT/sparskit.html), and the fast multipole methods subroutines from FMMSuite ( http

  2. AFMPB: An adaptive fast multipole Poisson-Boltzmann solver for calculating electrostatics in biomolecular systems

    NASA Astrophysics Data System (ADS)

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, J. Andrew

    2013-11-01

    A Fortran program package is introduced for rapid evaluation of the electrostatic potentials and forces in biomolecular systems modeled by the linearized Poisson-Boltzmann equation. The numerical solver utilizes a well-conditioned boundary integral equation (BIE) formulation, a node-patch discretization scheme, a Krylov subspace iterative solver package with reverse communication protocols, and an adaptive new version of the fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related libraries and utility tools are available at http://lsec.cc.ac.cn/~lubz/afmpb.html and a mirror site at http://mccammon.ucsd.edu/. This paper is a brief summary of the program: the algorithms, the implementation and the usage. Restrictions: Only three or six significant digits options are provided in this version. Unusual features: Most of the codes are in Fortran77 style. Memory allocation functions from Fortran90 and above are used in a few subroutines. Additional comments: The current version of the codes is designed and written for single core/processor desktop machines. Check http://lsec.cc.ac.cn/lubz/afmpb.html for updates and changes. Running time: The running time varies with the number of discretized elements (N) in the system and their distributions. In most cases, it scales linearly as a function of N.

  3. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    SciTech Connect

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  4. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions.

    PubMed

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-14

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved-up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  5. Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

    NASA Astrophysics Data System (ADS)

    Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-11-01

    Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

  6. Validity of the Classical Theory of Spontaneous Emission and the Fast Multipole Method for Electromagnetic Scattering

    NASA Astrophysics Data System (ADS)

    Yeung, Si Chuen Michael

    1995-01-01

    -surface multiple-scattering computation to O(N^{3/2}), where N is the number of surface unknowns. This approximate numerical technique is suitable for use in the simulation of photoresist exposure over large, piecewise-linear 3-D topography. The second technique is a rigorous numerical technique based on an alternative formulation of the Fast Multipole Method (FMM) and is suitable for arbitrarily shaped, perfectly conducting objects. Our FMM algorithm differs from the standard FMM algorithm in that we represent the field in the far zone due to a localized group of sources by a sum of multipole waves, rather than by a sum of plane waves. A procedure involving a combination of coordinate rotations and translation was developed to speed up the transformation of the multipole expansions. The CPU cost of our algorithm is O(N^{5/3}) compared to O(N^{3/2}) for the standard FMM algorithm. However, our algorithm is numerically stable in the long-wavelength limit whereas the standard FMM algorithm is not. This rigorous numerical technique can be extended for use in many important 3-D problems such as the modeling of optical proximity probes and on -chip interconnects.

  7. The grid-based fast multipole method--a massively parallel numerical scheme for calculating two-electron interaction energies.

    PubMed

    Toivanen, Elias A; Losilla, Sergio A; Sundholm, Dage

    2015-12-21

    Algorithms and working expressions for a grid-based fast multipole method (GB-FMM) have been developed and implemented. The computational domain is divided into cubic subdomains, organized in a hierarchical tree. The contribution to the electrostatic interaction energies from pairs of neighboring subdomains is computed using numerical integration, whereas the contributions from further apart subdomains are obtained using multipole expansions. The multipole moments of the subdomains are obtained by numerical integration. Linear scaling is achieved by translating and summing the multipoles according to the tree structure, such that each subdomain interacts with a number of subdomains that are almost independent of the size of the system. To compute electrostatic interaction energies of neighboring subdomains, we employ an algorithm which performs efficiently on general purpose graphics processing units (GPGPU). Calculations using one CPU for the FMM part and 20 GPGPUs consisting of tens of thousands of execution threads for the numerical integration algorithm show the scalability and parallel performance of the scheme. For calculations on systems consisting of Gaussian functions (α = 1) distributed as fullerenes from C20 to C720, the total computation time and relative accuracy (ppb) are independent of the system size.

  8. Fast 3-D large-scale gravity and magnetic modeling using unstructured grids and an adaptive multilevel fast multipole method

    NASA Astrophysics Data System (ADS)

    Ren, Zhengyong; Tang, Jingtian; Kalscheuer, Thomas; Maurer, Hansruedi

    2017-01-01

    A novel fast and accurate algorithm is developed for large-scale 3-D gravity and magnetic modeling problems. An unstructured grid discretization is used to approximate sources with arbitrary mass and magnetization distributions. A novel adaptive multilevel fast multipole (AMFM) method is developed to reduce the modeling time. An observation octree is constructed on a set of arbitrarily distributed observation sites, while a source octree is constructed on a source tetrahedral grid. A novel characteristic is the independence between the observation octree and the source octree, which simplifies the implementation of different survey configurations such as airborne and ground surveys. Two synthetic models, a cubic model and a half-space model with mountain-valley topography, are tested. As compared to analytical solutions of gravity and magnetic signals, excellent agreements of the solutions verify the accuracy of our AMFM algorithm. Finally, our AMFM method is used to calculate the terrain effect on an airborne gravity data set for a realistic topography model represented by a triangular surface retrieved from a digital elevation model. Using 16 threads, more than 5800 billion interactions between 1,002,001 observation points and 5,839,830 tetrahedral elements are computed in 453.6 s. A traditional first-order Gaussian quadrature approach requires 3.77 days. Hence, our new AMFM algorithm not only can quickly compute the gravity and magnetic signals for complicated problems but also can substantially accelerate the solution of 3-D inversion problems.

  9. A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels.

    PubMed

    Parkkinen, Pauli; Losilla, Sergio A; Solala, Eelis; Toivanen, Elias A; Xu, Wen-Hua; Sundholm, Dage

    2017-02-14

    A grid-based fast multipole method (GB-FMM) for optimizing three-dimensional (3D) numerical molecular orbitals in the bubbles and cube double basis has been developed and implemented. The present GB-FMM method is a generalization of our recently published GB-FMM approach for numerically calculating electrostatic potentials and two-electron interaction energies. The orbital optimization is performed by integrating the Helmholtz kernel in the double basis. The steep part of the functions in the vicinity of the nuclei is represented by one-center bubbles functions, whereas the remaining cube part is expanded on an equidistant 3D grid. The integration of the bubbles part is treated by using one-center expansions of the Helmholtz kernel in spherical harmonics multiplied with modified spherical Bessel functions of the first and second kind, analogously to the numerical inward and outward integration approach for calculating two-electron interaction potentials in atomic structure calculations. The expressions and algorithms for massively parallel calculations on general purpose graphics processing units (GPGPU) are described. The accuracy and the correctness of the implementation has been checked by performing Hartree-Fock self-consistent-field calculations (HF-SCF) on H2, H2O, and CO. Our calculations show that an accuracy of 10(-4) to 10(-7) Eh can be reached in HF-SCF calculations on general molecules.

  10. A broadband fast multipole accelerated boundary element method for the three dimensional Helmholtz equation.

    PubMed

    Gumerov, Nail A; Duraiswami, Ramani

    2009-01-01

    The development of a fast multipole method (FMM) accelerated iterative solution of the boundary element method (BEM) for the Helmholtz equations in three dimensions is described. The FMM for the Helmholtz equation is significantly different for problems with low and high kD (where k is the wavenumber and D the domain size), and for large problems the method must be switched between levels of the hierarchy. The BEM requires several approximate computations (numerical quadrature, approximations of the boundary shapes using elements), and these errors must be balanced against approximations introduced by the FMM and the convergence criterion for iterative solution. These different errors must all be chosen in a way that, on the one hand, excess work is not done and, on the other, that the error achieved by the overall computation is acceptable. Details of translation operators for low and high kD, choice of representations, and BEM quadrature schemes, all consistent with these approximations, are described. A novel preconditioner using a low accuracy FMM accelerated solver as a right preconditioner is also described. Results of the developed solvers for large boundary value problems with 0.0001 less, similarkD less, similar500 are presented and shown to perform close to theoretical expectations.

  11. An Adaptive Fast Multipole Boundary Element Method for Poisson−Boltzmann Electrostatics

    PubMed Central

    2009-01-01

    The numerical solution of the Poisson−Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer. PMID:19517026

  12. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-01

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 103-105 molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  13. Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

    SciTech Connect

    Schwörer, Magnus; Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

    2015-03-14

    Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

  14. An Adaptive Fast Multipole Boundary Element Method for Poisson-Boltzmann Electrostatics

    SciTech Connect

    Lu, Benzhuo; Cheng, Xiaolin; Huang, Jingfang; McCammon, Jonathan

    2009-01-01

    The numerical solution of the Poisson Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of the fast multipole method (FMM). The overall algorithm shows an order N complexity in both the computational cost and memory usage. Here, we present an updated version of the solver by using an adaptive FMM for accelerating the convolution type matrix-vector multiplications. The adaptive algorithm, when compared to our previous nonadaptive one, not only significantly improves the performance of the overall memory usage but also remarkably speeds the calculation because of an improved load balancing between the local- and far-field calculations. We have also implemented a node-patch discretization scheme that leads to a reduction of unknowns by a factor of 2 relative to the constant element method without sacrificing accuracy. As a result of these improvements, the new solver makes the PB calculation truly feasible for large-scale biomolecular systems such as a 30S ribosome molecule even on a typical 2008 desktop computer.

  15. Revision of FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Zhang, Bo; Huang, Jingfang; Pitsianis, Nikos P.; Sun, Xiaobai

    2010-12-01

    FMM-YUKAWA is a mathematical software package primarily for rapid evaluation of the screened Coulomb interactions of N particles in three dimensional space. Since its release, we have revised and re-organized the data structure, software architecture, and user interface, for the purpose of enabling more flexible, broader and easier use of the package. The package and its documentation are available at http://www.fastmultipole.org/, along with a few other closely related mathematical software packages. New version program summaryProgram title: FMM-Yukawa Catalogue identifier: AEEQ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 2.0 No. of lines in distributed program, including test data, etc.: 78 704 No. of bytes in distributed program, including test data, etc.: 854 265 Distribution format: tar.gz Programming language: FORTRAN 77, FORTRAN 90, and C. Requires gcc and gfortran version 4.4.3 or later Computer: All Operating system: Any Classification: 4.8, 4.12 Catalogue identifier of previous version: AEEQ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2331 Does the new version supersede the previous version?: Yes Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: The new version of fast multipole method (FMM) that diagonalizes the multipole-to-local translation operator is applied with the tree structure adaptive to sample particle locations. Reasons for new version: To handle much larger particle ensembles, to enable the iterative use of the subroutines in a solver, and to remove potential contention in assignments for parallelization. Summary of revisions: The software package FMM-Yukawa has been

  16. Multilevel fast multipole algorithm for elastic wave scattering by large three-dimensional objects

    NASA Astrophysics Data System (ADS)

    Tong, Mei Song; Chew, Weng Cho

    2009-02-01

    Multilevel fast multipole algorithm (MLFMA) is developed for solving elastic wave scattering by large three-dimensional (3D) objects. Since the governing set of boundary integral equations (BIE) for the problem includes both compressional and shear waves with different wave numbers in one medium, the double-tree structure for each medium is used in the MLFMA implementation. When both the object and surrounding media are elastic, four wave numbers in total and thus four FMA trees are involved. We employ Nyström method to discretize the BIE and generate the corresponding matrix equation. The MLFMA is used to accelerate the solution process by reducing the complexity of matrix-vector product from O(N2) to O(NlogN) in iterative solvers. The multiple-tree structure differs from the single-tree frame in electromagnetics (EM) and acoustics, and greatly complicates the MLFMA implementation due to the different definitions for well-separated groups in different FMA trees. Our Nyström method has made use of the cancellation of leading terms in the series expansion of integral kernels to handle hyper singularities in near terms. This feature is kept in the MLFMA by seeking the common near patches in different FMA trees and treating the involved near terms synergistically. Due to the high cost of the multiple-tree structure, our numerical examples show that we can only solve the elastic wave scattering problems with 0.3-0.4 millions of unknowns on our Dell Precision 690 workstation using one core.

  17. AN EFFICIENT HIGHER-ORDER FAST MULTIPOLE BOUNDARY ELEMENT SOLUTION FOR POISSON-BOLTZMANN BASED MOLECULAR ELECTROSTATICS

    PubMed Central

    Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander

    2011-01-01

    In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson-Boltzmann equation. Our approach combines several important features including the derivative boundary formulation of the problem and a smooth approximation of the molecular surface based on the algebraic spline molecular surface. State of the art software for numerical linear algebra and the kernel independent fast multipole method is used for both simplicity and efficiency of our implementation. We perform a variety of computational experiments, testing our method on a number of actual proteins involved in molecular docking and demonstrating the effectiveness of our solver for computing molecular polarization energy. PMID:21660123

  18. Load Balancing and Data Locality in the Parallelization of the Fast Multipole Algorithm

    NASA Astrophysics Data System (ADS)

    Banicescu, Ioana

    Scientific problems are often irregular, large and computationally intensive. Efficient parallel implementations of algorithms that are employed in finding solutions to these problems play an important role in the development of science. This thesis studies the parallelization of a certain class of irregular scientific problems, the N -body problem, using a classical hierarchical algorithm: the Fast Multipole Algorithm (FMA). Hierarchical N-body algorithms in general, and the FMA in particular, are amenable to parallel execution. However, performance gains are difficult to obtain, due to load imbalances that are primarily caused by the irregular distribution of bodies and of computation domains. Understanding application characteristics is essential for obtaining high performance implementations on parallel machines. After surveying the available parallelism in the FMA, we address the problem of exploiting this parallelism with partitioning and scheduling techniques that optimally map it onto a parallel machine, the KSR1. The KSR1 is a parallel shared address-space machine with a hierarchical cache-only architecture. The tension between maintaining data locality and balancing processor loads requires a scheduling scheme that combines static techniques (that exploit data locality) with dynamic techniques (that improve load balancing). An effective combined scheduling scheme that balances processor loads and maintains locality, by exploiting self-similarity properties of fractals, is Fractiling. Fractiling is based on a probabilistic analysis. It thus accommodates load imbalances caused by predictable events (such as irregular data) as well as unpredictable events (such as data access latency). Fractiling adapts to algorithmic and system induced load imbalances while maximizing data locality. We used Fractiling to schedule a parallel FMA on the KSR1. Our parallel 2-d and 3-d FMA implementations were run using uniform and nonuniform data set distributions under a

  19. Accuracy of the fast multipole boundary element method with quadratic elements in the analysis of 3D porous structures

    NASA Astrophysics Data System (ADS)

    Ptaszny, Jacek

    2015-09-01

    In this work, a fast multipole boundary element method for 3D elasticity problem was developed by the application of the fast multipole algorithm and isoparametric 8-node boundary elements with quadratic shape functions. The problem is described by the boundary integral equation involving the Kelvin solutions. In order to keep the numerical integration error on appropriate level, an adaptive method with subdivision of boundary elements into subelements, described in the literature, was applied. An extension of the neighbour list of boundary element clusters, corresponding to near-field computations, was proposed in order to reduce the truncation error of expansions in problems with high stress concentration. Efficiency of the method is illustrated by numerical examples including a solid with single spherical cavity, solids with two interacting spherical cavities, and numerical homogenization of solids with cubic arrangement of spherical cavities. All results agree with analytical models available in the literature. The examples show that the method can be applied to the analysis of porous structures.

  20. Robust Diagnosis Method Based on Parameter Estimation for an Interturn Short-Circuit Fault in Multipole PMSM under High-Speed Operation.

    PubMed

    Lee, Jewon; Moon, Seokbae; Jeong, Hyeyun; Kim, Sang Woo

    2015-11-20

    This paper proposes a diagnosis method for a multipole permanent magnet synchronous motor (PMSM) under an interturn short circuit fault. Previous works in this area have suffered from the uncertainties of the PMSM parameters, which can lead to misdiagnosis. The proposed method estimates the q-axis inductance (Lq) of the faulty PMSM to solve this problem. The proposed method also estimates the faulty phase and the value of G, which serves as an index of the severity of the fault. The q-axis current is used to estimate the faulty phase, the values of G and Lq. For this reason, two open-loop observers and an optimization method based on a particle-swarm are implemented. The q-axis current of a healthy PMSM is estimated by the open-loop observer with the parameters of a healthy PMSM. The Lq estimation significantly compensates for the estimation errors in high-speed operation. The experimental results demonstrate that the proposed method can estimate the faulty phase, G, and Lq besides exhibiting robustness against parameter uncertainties.

  1. Robust Diagnosis Method Based on Parameter Estimation for an Interturn Short-Circuit Fault in Multipole PMSM under High-Speed Operation

    PubMed Central

    Lee, Jewon; Moon, Seokbae; Jeong, Hyeyun; Kim, Sang Woo

    2015-01-01

    This paper proposes a diagnosis method for a multipole permanent magnet synchronous motor (PMSM) under an interturn short circuit fault. Previous works in this area have suffered from the uncertainties of the PMSM parameters, which can lead to misdiagnosis. The proposed method estimates the q-axis inductance (Lq) of the faulty PMSM to solve this problem. The proposed method also estimates the faulty phase and the value of G, which serves as an index of the severity of the fault. The q-axis current is used to estimate the faulty phase, the values of G and Lq. For this reason, two open-loop observers and an optimization method based on a particle-swarm are implemented. The q-axis current of a healthy PMSM is estimated by the open-loop observer with the parameters of a healthy PMSM. The Lq estimation significantly compensates for the estimation errors in high-speed operation. The experimental results demonstrate that the proposed method can estimate the faulty phase, G, and Lq besides exhibiting robustness against parameter uncertainties. PMID:26610507

  2. Combined fast multipole-QR compression technique for solving electrically small to large structures for broadband applications

    NASA Technical Reports Server (NTRS)

    Jandhyala, Vikram (Inventor); Chowdhury, Indranil (Inventor)

    2011-01-01

    An approach that efficiently solves for a desired parameter of a system or device that can include both electrically large fast multipole method (FMM) elements, and electrically small QR elements. The system or device is setup as an oct-tree structure that can include regions of both the FMM type and the QR type. An iterative solver is then used to determine a first matrix vector product for any electrically large elements, and a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large elements and the electrically small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter.

  3. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    SciTech Connect

    Poursina, Mohammad; Anderson, Kurt S.

    2014-08-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

  4. Analysis and Implementation of Particle-to-Particle (P2P) Graphics Processor Unit (GPU) Kernel for Black-Box Adaptive Fast Multipole Method

    DTIC Science & Technology

    2015-06-01

    ARL-TR-7315 ● JUNE 2015 US Army Research Laboratory Analysis and Implementation of Particle-to- Particle (P2P) Graphics Processor ...Particle-to- Particle (P2P) Graphics Processor Unit (GPU) Kernel for Black-Box Adaptive Fast Multipole Method by Richard H Haney and Dale Shires...reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection information

  5. An accurate and efficient acoustic eigensolver based on a fast multipole BEM and a contour integral method

    NASA Astrophysics Data System (ADS)

    Zheng, Chang-Jun; Gao, Hai-Feng; Du, Lei; Chen, Hai-Bo; Zhang, Chuanzeng

    2016-01-01

    An accurate numerical solver is developed in this paper for eigenproblems governed by the Helmholtz equation and formulated through the boundary element method. A contour integral method is used to convert the nonlinear eigenproblem into an ordinary eigenproblem, so that eigenvalues can be extracted accurately by solving a set of standard boundary element systems of equations. In order to accelerate the solution procedure, the parameters affecting the accuracy and efficiency of the method are studied and two contour paths are compared. Moreover, a wideband fast multipole method is implemented with a block IDR (s) solver to reduce the overall solution cost of the boundary element systems of equations with multiple right-hand sides. The Burton-Miller formulation is employed to identify the fictitious eigenfrequencies of the interior acoustic problems with multiply connected domains. The actual effect of the Burton-Miller formulation on tackling the fictitious eigenfrequency problem is investigated and the optimal choice of the coupling parameter as α = i / k is confirmed through exterior sphere examples. Furthermore, the numerical eigenvalues obtained by the developed method are compared with the results obtained by the finite element method to show the accuracy and efficiency of the developed method.

  6. The differential algebra based multiple level fast multipole algorithm for 3D space charge field calculation and photoemission simulation

    SciTech Connect

    None, None

    2015-09-28

    Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics. In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.

  7. The differential algebra based multiple level fast multipole algorithm for 3D space charge field calculation and photoemission simulation

    DOE PAGES

    None, None

    2015-09-28

    Coulomb interaction between charged particles inside a bunch is one of the most importance collective effects in beam dynamics, becoming even more significant as the energy of the particle beam is lowered to accommodate analytical and low-Z material imaging purposes such as in the time resolved Ultrafast Electron Microscope (UEM) development currently underway at Michigan State University. In addition, space charge effects are the key limiting factor in the development of ultrafast atomic resolution electron imaging and diffraction technologies and are also correlated with an irreversible growth in rms beam emittance due to fluctuating components of the nonlinear electron dynamics.more » In the short pulse regime used in the UEM, space charge effects also lead to virtual cathode formation in which the negative charge of the electrons emitted at earlier times, combined with the attractive surface field, hinders further emission of particles and causes a degradation of the pulse properties. Space charge and virtual cathode effects and their remediation are core issues for the development of the next generation of high-brightness UEMs. Since the analytical models are only applicable for special cases, numerical simulations, in addition to experiments, are usually necessary to accurately understand the space charge effect. In this paper we will introduce a grid-free differential algebra based multiple level fast multipole algorithm, which calculates the 3D space charge field for n charged particles in arbitrary distribution with an efficiency of O(n), and the implementation of the algorithm to a simulation code for space charge dominated photoemission processes.« less

  8. Computation of scattering matrix elements of large and complex shaped absorbing particles with multilevel fast multipole algorithm

    NASA Astrophysics Data System (ADS)

    Wu, Yueqian; Yang, Minglin; Sheng, Xinqing; Ren, Kuan Fang

    2015-05-01

    Light scattering properties of absorbing particles, such as the mineral dusts, attract a wide attention due to its importance in geophysical and environment researches. Due to the absorbing effect, light scattering properties of particles with absorption differ from those without absorption. Simple shaped absorbing particles such as spheres and spheroids have been well studied with different methods but little work on large complex shaped particles has been reported. In this paper, the surface Integral Equation (SIE) with Multilevel Fast Multipole Algorithm (MLFMA) is applied to study scattering properties of large non-spherical absorbing particles. SIEs are carefully discretized with piecewise linear basis functions on triangle patches to model whole surface of the particle, hence computation resource needs increase much more slowly with the particle size parameter than the volume discretized methods. To improve further its capability, MLFMA is well parallelized with Message Passing Interface (MPI) on distributed memory computer platform. Without loss of generality, we choose the computation of scattering matrix elements of absorbing dust particles as an example. The comparison of the scattering matrix elements computed by our method and the discrete dipole approximation method (DDA) for an ellipsoid dust particle shows that the precision of our method is very good. The scattering matrix elements of large ellipsoid dusts with different aspect ratios and size parameters are computed. To show the capability of the presented algorithm for complex shaped particles, scattering by asymmetry Chebyshev particle with size parameter larger than 600 of complex refractive index m = 1.555 + 0.004 i and different orientations are studied.

  9. Fast Multipole Methods for Three-Dimensional N-body Problems

    NASA Technical Reports Server (NTRS)

    Koumoutsakos, P.

    1995-01-01

    We are developing computational tools for the simulations of three-dimensional flows past bodies undergoing arbitrary motions. High resolution viscous vortex methods have been developed that allow for extended simulations of two-dimensional configurations such as vortex generators. Our objective is to extend this methodology to three dimensions and develop a robust computational scheme for the simulation of such flows. A fundamental issue in the use of vortex methods is the ability of employing efficiently large numbers of computational elements to resolve the large range of scales that exist in complex flows. The traditional cost of the method scales as Omicron (N(sup 2)) as the N computational elements/particles induce velocities at each other, making the method unacceptable for simulations involving more than a few tens of thousands of particles. In the last decade fast methods have been developed that have operation counts of Omicron (N log N) or Omicron (N) (referred to as BH and GR respectively) depending on the details of the algorithm. These methods are based on the observation that the effect of a cluster of particles at a certain distance may be approximated by a finite series expansion. In order to exploit this observation we need to decompose the element population spatially into clusters of particles and build a hierarchy of clusters (a tree data structure) - smaller neighboring clusters combine to form a cluster of the next size up in the hierarchy and so on. This hierarchy of clusters allows one to determine efficiently when the approximation is valid. This algorithm is an N-body solver that appears in many fields of engineering and science. Some examples of its diverse use are in astrophysics, molecular dynamics, micro-magnetics, boundary element simulations of electromagnetic problems, and computer animation. More recently these N-body solvers have been implemented and applied in simulations involving vortex methods. Koumoutsakos and Leonard (1995

  10. An optimized fast image resizing method based on content-aware

    NASA Astrophysics Data System (ADS)

    Lu, Yan; Gao, Kun; Wang, Kewang; Xu, Tingfa

    2014-11-01

    In traditional image resizing theory based on interpolation, the prominent object may cause distortion, and the image resizing method based on content-aware has become a research focus in image processing because the prominent content and structural features of images are considered in this method. In this paper, we present an optimized fast image resizing method based on content-aware. Firstly, an appropriate energy function model is constructed on the basis of image meshes, and multiple energy constraint templates are established. In addition, this paper deducts the image saliency constraints, and then the problem of image resizing is used to reformulate a kind of convex quadratic program task. Secondly, a method based on neural network is presented in solving the problem of convex quadratic program. The corresponding neural network model is constructed; moreover, some sufficient conditions of the neural network stability are given. Compared with the traditional numerical algorithm such as iterative method, the neural network method is essentially parallel and distributed, which can expedite the calculation speed. Finally, the effects of image resizing by the proposed method and traditional image resizing method based on interpolation are compared by adopting MATLAB software. Experiment results show that this method has a higher performance of identifying the prominent object, and the prominent features can be preserved effectively after the image is resized. It also has the advantages of high portability and good real-time performance with low visual distortion.

  11. A line integration method for the treatment of 3D domain integrals and accelerated by the fast multipole method in the BEM

    NASA Astrophysics Data System (ADS)

    Wang, Qiao; Zhou, Wei; Cheng, Yonggang; Ma, Gang; Chang, Xiaolin

    2017-04-01

    A line integration method (LIM) is proposed to calculate the domain integrals for 3D problems. In the proposed method, the domain integrals are transformed into boundary integrals and only line integrals on straight lines are needed to be computed. A background cell structure is applied to further simplify the line integrals and improve the accuracy. The method creates elements only on the boundary, and the integral lines are created from the boundary elements. The procedure is quite suitable for the boundary element method, and we have applied it to 3D situations. Directly applying the method is time-consuming since the complexity of the computational time is O( NM), where N and M are the numbers of nodes and lines, respectively. To overcome this problem, the fast multipole method is used with the LIM for large-scale computation. The numerical results show that the proposed method is efficient and accurate.

  12. Development of hardware accelerator for molecular dynamics simulations: a computation board that calculates nonbonded interactions in cooperation with fast multipole method.

    PubMed

    Amisaki, Takashi; Toyoda, Shinjiro; Miyagawa, Hiroh; Kitamura, Kunihiro

    2003-04-15

    Evaluation of long-range Coulombic interactions still represents a bottleneck in the molecular dynamics (MD) simulations of biological macromolecules. Despite the advent of sophisticated fast algorithms, such as the fast multipole method (FMM), accurate simulations still demand a great amount of computation time due to the accuracy/speed trade-off inherently involved in these algorithms. Unless higher order multipole expansions, which are extremely expensive to evaluate, are employed, a large amount of the execution time is still spent in directly calculating particle-particle interactions within the nearby region of each particle. To reduce this execution time for pair interactions, we developed a computation unit (board), called MD-Engine II, that calculates nonbonded pairwise interactions using a specially designed hardware. Four custom arithmetic-processors and a processor for memory manipulation ("particle processor") are mounted on the computation board. The arithmetic processors are responsible for calculation of the pair interactions. The particle processor plays a central role in realizing efficient cooperation with the FMM. The results of a series of 50-ps MD simulations of a protein-water system (50,764 atoms) indicated that a more stringent setting of accuracy in FMM computation, compared with those previously reported, was required for accurate simulations over long time periods. Such a level of accuracy was efficiently achieved using the cooperative calculations of the FMM and MD-Engine II. On an Alpha 21264 PC, the FMM computation at a moderate but tolerable level of accuracy was accelerated by a factor of 16.0 using three boards. At a high level of accuracy, the cooperative calculation achieved a 22.7-fold acceleration over the corresponding conventional FMM calculation. In the cooperative calculations of the FMM and MD-Engine II, it was possible to achieve more accurate computation at a comparable execution time by incorporating larger nearby

  13. A fast image retrieval method based on SVM and imbalanced samples in filtering multimedia message spam

    NASA Astrophysics Data System (ADS)

    Chen, Zhang; Peng, Zhenming; Peng, Lingbing; Liao, Dongyi; He, Xin

    2011-11-01

    With the swift and violent development of the Multimedia Messaging Service (MMS), it becomes an urgent task to filter the Multimedia Message (MM) spam effectively in real-time. For the fact that most MMs contain images or videos, a method based on retrieving images is given in this paper for filtering MM spam. The detection method used in this paper is a combination of skin-color detection, texture detection, and face detection, and the classifier for this imbalanced problem is a very fast multi-classification combining Support vector machine (SVM) with unilateral binary decision tree. The experiments on 3 test sets show that the proposed method is effective, with the interception rate up to 60% and the average detection time for each image less than 1 second.

  14. Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning.

    PubMed

    Handley, Chris M; Hawe, Glenn I; Kell, Douglas B; Popelier, Paul L A

    2009-08-14

    To model liquid water correctly and to reproduce its structural, dynamic and thermodynamic properties warrants models that account accurately for electronic polarisation. We have previously demonstrated that polarisation can be represented by fluctuating multipole moments (derived by quantum chemical topology) predicted by multilayer perceptrons (MLPs) in response to the local structure of the cluster. Here we further develop this methodology of modeling polarisation enabling control of the balance between accuracy, in terms of errors in Coulomb energy and computing time. First, the predictive ability and speed of two additional machine learning methods, radial basis function neural networks (RBFNN) and Kriging, are assessed with respect to our previous MLP based polarisable water models, for water dimer, trimer, tetramer, pentamer and hexamer clusters. Compared to MLPs, we find that RBFNNs achieve a 14-26% decrease in median Coulomb energy error, with a factor 2.5-3 slowdown in speed, whilst Kriging achieves a 40-67% decrease in median energy error with a 6.5-8.5 factor slowdown in speed. Then, these compromises between accuracy and speed are improved upon through a simple multi-objective optimisation to identify Pareto-optimal combinations. Compared to the Kriging results, combinations are found that are no less accurate (at the 90th energy error percentile), yet are 58% faster for the dimer, and 26% faster for the pentamer.

  15. Boundary element solutions for broad-band 3-D geo-electromagnetic problems accelerated by an adaptive multilevel fast multipole method

    NASA Astrophysics Data System (ADS)

    Ren, Zhengyong; Kalscheuer, Thomas; Greenhalgh, Stewart; Maurer, Hansruedi

    2013-02-01

    We have developed a generalized and stable surface integral formula for 3-D uniform inducing field and plane wave electromagnetic induction problems, which works reliably over a wide frequency range. Vector surface electric currents and magnetic currents, scalar surface electric charges and magnetic charges are treated as the variables. This surface integral formula is successfully applied to compute the electromagnetic responses of 3-D topography to low frequency magnetotelluric and high frequency radio-magnetotelluric fields. The standard boundary element method which is used to solve this surface integral formula quickly exceeds the memory capacity of modern computers for problems involving hundreds of thousands of unknowns. To make the surface integral formulation applicable and capable of dealing with large-scale 3-D geo-electromagnetic problems, we have developed a matrix-free adaptive multilevel fast multipole boundary element solver. By means of the fast multipole approach, the time-complexity of solving the final system of linear equations is reduced to O(m log m) and the memory cost is reduced to O(m), where m is the number of unknowns. The analytical solutions for a half-space model were used to verify our numerical solutions over the frequency range 0.001-300 kHz. In addition, our numerical solution shows excellent agreement with a published numerical solution for an edge-based finite-element method on a trapezoidal hill model at a frequency of 2 Hz. Then, a high frequency simulation for a similar trapezoidal hill model was used to study the effects of displacement currents in the radio-magnetotelluric frequency range. Finally, the newly developed algorithm was applied to study the effect of moderate topography and to evaluate the applicability of a 2-D RMT inversion code that assumes a flat air-Earth interface, on RMT field data collected at Smørgrav, southern Norway. This paper constitutes the first part of a hybrid boundary element-finite element

  16. Computation of the head-related transfer function via the fast multipole accelerated boundary element method and its spherical harmonic representation.

    PubMed

    Gumerov, Nail A; O'Donovan, Adam E; Duraiswami, Ramani; Zotkin, Dmitry N

    2010-01-01

    The head-related transfer function (HRTF) is computed using the fast multipole accelerated boundary element method. For efficiency, the HRTF is computed using the reciprocity principle by placing a source at the ear and computing its field. Analysis is presented to modify the boundary value problem accordingly. To compute the HRTF corresponding to different ranges via a single computation, a compact and accurate representation of the HRTF, termed the spherical spectrum, is developed. Computations are reduced to a two stage process, the computation of the spherical spectrum and a subsequent evaluation of the HRTF. This representation allows easy interpolation and range extrapolation of HRTFs. HRTF computations are performed for the range of audible frequencies up to 20 kHz for several models including a sphere, human head models [the Neumann KU-100 ("Fritz") and the Knowles KEMAR ("Kemar") manikins], and head-and-torso model (the Kemar manikin). Comparisons between the different cases are provided. Comparisons with the computational data of other authors and available experimental data are conducted and show satisfactory agreement for the frequencies for which reliable experimental data are available. Results show that, given a good mesh, it is feasible to compute the HRTF over the full audible range on a regular personal computer.

  17. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    NASA Astrophysics Data System (ADS)

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; Qin, Jian; Karpeev, Dmitry; Hernandez-Ortiz, Juan; de Pablo, Juan J.; Heinonen, Olle

    2016-08-01

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. The results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

  18. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    DOE PAGES

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; ...

    2016-08-10

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) tomore » evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.« less

  19. Fast optimization method based on the diffuser dot density for uniformity of the backlight module.

    PubMed

    Huang, Bing-Le; Guo, Tai-Liang

    2016-02-20

    A fast optimization method based on the diffuser dot density (DDD) for uniformity of the backlight module (BLM) is proposed in the paper. First, the relationship between the efficiency of the light emerging and the DDD is analyzed, and then a simulation model that is employed to acquire a serial of simulating data is constructed. Second, a mathematic method to profit the relationship is adopted, and a polynomial relationship is derived. Finally, an algorithm to adjust the DDD and optimize the uniformity of the BLM based on the DDD is constructed. The simulation results prove that only by three times optimization, the uniformity of the BLM can reach 85.6%, and the experimental result indicates that the algorithm proposed in the paper can improve the uniformity rapidly. The final experimental result is that the uniformity of the third optimization reaches 77.4%, which satisfies the target 75% in the phase of designing the BLM. Compared to the conventional optimization method, the method can speed up the procedure and lower the expense of developing the BLM in fabricating the liquid-crystal display.

  20. Combining multipole data

    SciTech Connect

    Michelotti, L.

    1987-03-01

    The problem of combining the information from three sets of magnetic field data for dipole magnets is addressed. Three methods for combining multipole data are described which may be useful under possibly different assumptions: multipole feeddown, expansion in orthogonal functions, and fictitious sources. The methods of multipole feeddown and sources were both tried on the magnet data, with the result that the method of sources worked well. (LEW)

  1. Multipole model for the electron group functions method.

    PubMed

    Tchougréeff, A L; Tokmachev, A M; Dronskowski, R

    2009-10-22

    Electron groups provide a natural way to introduce local concepts into quantum chemistry, and the wave functions based on the group products can be considered as a framework for constructing efficient computational methods in terms of "observable" parts of molecular systems. The elements of the group wave functions (electronic structure variables) can be optimized by requiring the number of operations proportional to the size of the molecule. This directly leads to computational methods linearly scaling for large molecular systems. In the present work we consider a particular case of such a wave function implemented for the semiempirical NDDO Hamiltonian. The electron groups are expressed in terms of optimized atomic (hybrid) orbitals with chemical bonds described by geminals and the delocalized groups described by Slater determinants (with or without spin restriction). This scheme is very fast by itself but its speed is considerably limited by the computations of the interatomic Coulomb interactions. Here we develop a consistent method based on group functions which uses the multipole scheme for interatomic interactions. The explicit usage of the atomic multipoles makes the method extremely fast, although the numerical efficiency is largely achieved due to the local character of the electron groups involved. We discuss numerical characteristics of the new method as well as its possible parametrization. We apply this method to study dodecahedral water clusters with hydrogen fluoride substitution and base the analysis on the exhaustive calculation of all symmetry-independent hydrogen-bond networks.

  2. Fast Dynamic Meshing Method Based on Delaunay Graph and Inverse Distance Weighting Interpolation

    NASA Astrophysics Data System (ADS)

    Wang, Yibin; Qin, Ning; Zhao, Ning

    2016-06-01

    A novel mesh deformation technique is developed based on the Delaunay graph mapping method and the inverse distance weighting (IDW) interpolation. The algorithm maintains the advantages of the efficiency of Delaunay-graph-mapping mesh deformation while possess the ability for better controlling the near surface mesh quality. The Delaunay graph is used to divide the mesh domain into a number of sub-domains. On each of the sub-domains, the inverse distance weighting interpolation is applied to build a much smaller sized translation matrix between the original mesh and the deformed mesh, resulting a similar efficiency for the mesh deformation as compared to the fast Delaunay graph mapping method. The paper will show how the near-wall mesh quality is controlled and improved by the new method while the computational time is compared with the original Delaunay graph mapping method.

  3. Enhancement of the computational efficiency of the near-to-far field mapping in the finite-difference method and ray-by-ray method with the fast multi-pole plane wave expansion approach

    NASA Astrophysics Data System (ADS)

    Tang, Guanglin; Yang, Ping; Sun, Bingqiang; Panetta, R. Lee; Kattawar, George W.

    2016-06-01

    The finite-difference time-domain (FDTD) and ray-by-ray (RBR) methods are techniques used to calculate the optical properties of nonspherical particles for small-to-moderate and large size parameters, respectively. The former is a rigorous method, and the latter is an approximate geometric-physical optics-hybrid method that takes advantage of both high efficiency of the geometric optics approach and high accuracy of the physical optics approach. In these two methods, the far field is calculated by mapping the near field to the far field with consideration of the phase interference. The mapping computation is more time-consuming than the near-field simulation when multiple scattering directions are involved, particularly in the case of the RBR implementation. To overcome the difficulty, in this study the fast multi-pole method is applied to both FDTD and RBR towards accelerating the far-field calculation, without degrading the accuracy of the simulation results.

  4. Cluster-Based Multipolling Sequencing Algorithm for Collecting RFID Data in Wireless LANs

    NASA Astrophysics Data System (ADS)

    Choi, Woo-Yong; Chatterjee, Mainak

    2015-03-01

    With the growing use of RFID (Radio Frequency Identification), it is becoming important to devise ways to read RFID tags in real time. Access points (APs) of IEEE 802.11-based wireless Local Area Networks (LANs) are being integrated with RFID networks that can efficiently collect real-time RFID data. Several schemes, such as multipolling methods based on the dynamic search algorithm and random sequencing, have been proposed. However, as the number of RFID readers associated with an AP increases, it becomes difficult for the dynamic search algorithm to derive the multipolling sequence in real time. Though multipolling methods can eliminate the polling overhead, we still need to enhance the performance of the multipolling methods based on random sequencing. To that extent, we propose a real-time cluster-based multipolling sequencing algorithm that drastically eliminates more than 90% of the polling overhead, particularly so when the dynamic search algorithm fails to derive the multipolling sequence in real time.

  5. Multipole Analysis of Circular Cylindircal Magnetic Systems

    SciTech Connect

    Selvaggi, Jerry P.

    2005-12-01

    This thesis deals with an alternate method for computing the external magnetic field from a circular cylindrical magnetic source. The primary objective is to characterize the magnetic source in terms of its equivalent multipole distribution. This multipole distribution must be valid at points close to the cylindrical source and a spherical multipole expansion is ill-equipped to handle this problem; therefore a new method must be introduced. This method, based upon the free-space Green's function in cylindrical coordinates, is developed as an alternative to the more familiar spherical harmonic expansion. A family of special functions, called the toroidal functions or Q-functions, are found to exhibit the necessary properties for analyzing circular cylindrical geometries. In particular, the toroidal function of zeroth order, which comes from the integral formulation of the free-space Green's function in cylindrical coordinates, is employed to handle magnetic sources which exhibit circular cylindrical symmetry. The toroidal functions, also called Q-functions, are the weighting coefficients in a ''Fourier series-like'' expansion which represents the free-space Green's function. It is also called a toroidal expansion. This expansion can be directly employed in electrostatic, magnetostatic, and electrodynamic problems which exhibit cylindrical symmetry. Also, it is shown that they can be used as an alternative to the Elliptic integral formulation. In fact, anywhere that an Elliptic integral appears, one can replace it with its corresponding Q-function representation. A number of problems, using the toroidal expansion formulation, are analyzed and compared to existing known methods in order to validate the results. Also, the equivalent multipole distribution is found for most of the solved problems along with its corresponding physical interpretation. The main application is to characterize the external magnetic field due to a six-pole permanent magnet motor in terms of

  6. Superconducting multipole corrector magnet

    SciTech Connect

    Kashikhin, Vladimir; /Fermilab

    2004-10-01

    A novel concept of superconducting multipole corrector magnet is discussed. This magnet assembled from 12 identical racetrack type coils and can generate any combination of dipole, quadrupole and sextupole magnetic fields. The coil groups are powered from separate power supplies. In the case of normal dipole, quadrupole and sextupole fields the total field is symmetrical relatively the magnet median plane and there are only five powered separately coil groups. This type multipole corrector magnet was proposed for BTeV, Fermilab project and has following advantages: universal configuration, simple manufacturing and high mechanical stability. The results of magnetic design including the field quality and magnetic forces in comparison with known shell type superconducting correctors are presented.

  7. Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates.

    PubMed

    Choi, Cheol Ho

    2004-02-22

    A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates has been established, bypassing the intermediary of Cartesian moment tensors. A new set of recurrence relations have also been derived for the resulting analytic integral values. The new method furnishes a conceptually simple and numerically efficient evaluation procedure for the multipole moments. The advantages over existing methods are documented. The results are relevant for the linear scaling quantum theories based on the fast multipole method.

  8. AUTOMATIC GENERATION OF FFT FOR TRANSLATIONS OF MULTIPOLE EXPANSIONS IN SPHERICAL HARMONICS.

    PubMed

    Kurzak, Jakub; Mirkovic, Dragan; Pettitt, B Montgomery; Johnsson, S Lennart

    2008-01-01

    The fast multipole method (FMM) is an efficient algorithm for calculating electrostatic interactions in molecular simulations and a promising alternative to Ewald summation methods. Translation of multipole expansion in spherical harmonics is the most important operation of the fast multipole method and the fast Fourier transform (FFT) acceleration of this operation is among the fastest methods of improving its performance. The technique relies on highly optimized implementation of fast Fourier transform routines for the desired expansion sizes, which need to incorporate the knowledge of symmetries and zero elements in the input arrays. Here a method is presented for automatic generation of such, highly optimized, routines.

  9. Monte Carlo simulations of electromagnetic wave scattering from a random rough surface with three-dimensional penetrable buried object: mine detection application using the steepest-descent fast multipole method

    NASA Astrophysics Data System (ADS)

    El-Shenawee, Magda; Rappaport, Carey; Silevitch, Michael

    2001-12-01

    We present a statistical study of the electric field scattered from a three-dimensional penetrable object buried under a two-dimensional random rough surface. Monte Carlo simulations using the steepest-descent fast multipole method (SDFMM) are conducted to calculate the average and the standard deviation of the near-zone scattered fields. The SDFMM, originally developed at the University of Illinois at Urbana-Champaign, has been modified to calculate the unknown surface currents both on the rough ground and on the buried object that are due to excitation by a tapered Gaussian beam. The rough ground medium used is an experimentally measured typical dry Bosnian soil with 3.8% moisture, while the buried object represents a plastic land mine modeled as an oblate spheroid with dimensions and burial depth smaller than the free-space wavelength. Both vertical and horizontal polarizations for the incident waves are studied. The numerical results show that the TNT mine signature is almost 5% of the total field scattered from the ground. Moreover, relatively recognizable object signatures are observed even when the object is buried under the tail of the incident beam. Interestingly, even for the small surface roughness parameters considered, the standard deviation of the object signature is almost 30% of the signal itself, indicating significant clutter distortion that is due to the roughness of the ground.

  10. An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

    SciTech Connect

    Jiang, Xikai; Li, Jiyuan; Zhao, Xujun; Qin, Jian; Karpeev, Dmitry; Hernandez-Ortiz, Juan; de Pablo, Juan J.; Heinonen, Olle

    2016-08-10

    Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green's function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. Lastly, the results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.

  11. Acceleration of canonical molecular dynamics simulations using macroscopic expansion of the fast multipole method combined with the multiple timestep integrator algorithm

    NASA Astrophysics Data System (ADS)

    Kawata, Masaaki; Mikami, Masuhiro

    A canonical molecular dynamics (MD) simulation was accelerated by using an efficient implementation of the multiple timestep integrator algorithm combined with the periodic fast multiple method (MEFMM) for both Coulombic and van der Waals interactions. Although a significant reduction in computational cost has been obtained previously by using the integrated method, in which the MEFMM was used only to calculate Coulombic interactions (Kawata, M., and Mikami, M., 2000, J. Comput. Chem., in press), the extension of this method to include van der Waals interactions yielded further acceleration of the overall MD calculation by a factor of about two. Compared with conventional methods, such as the velocity-Verlet algorithm combined with the Ewald method (timestep of 0.25fs), the speedup by using the extended integrated method amounted to a factor of 500 for a 100 ps simulation. Therefore, the extended method reduces substantially the computational effort of large scale MD simulations.

  12. Multipole expansions and intense fields

    NASA Astrophysics Data System (ADS)

    Reiss, Howard R.

    1984-02-01

    In the context of two-body bound-state systems subjected to a plane-wave electromagnetic field, it is shown that high field intensity introduces a distinction between long-wavelength approximation and electric dipole approximation. This distinction is gauge dependent, since it is absent in Coulomb gauge, whereas in "completed" gauges of Göppert-Mayer type the presence of high field intensity makes electric quadrupole and magnetic dipole terms of importance equal to electric dipole at long wavelengths. Another consequence of high field intensity is that multipole expansions lose their utility in view of the equivalent importance of a number of low-order multipole terms and the appearance of large-magnitude terms which defy multipole categorization. This loss of the multipole expansion is gauge independent. Also gauge independent is another related consequence of high field intensity, which is the intimate coupling of center-of-mass and relative coordinate motions in a two-body system.

  13. New Fast Fall Detection Method Based on Spatio-Temporal Context Tracking of Head by Using Depth Images

    PubMed Central

    Yang, Lei; Ren, Yanyun; Hu, Huosheng; Tian, Bo

    2015-01-01

    In order to deal with the problem of projection occurring in fall detection with two-dimensional (2D) grey or color images, this paper proposed a robust fall detection method based on spatio-temporal context tracking over three-dimensional (3D) depth images that are captured by the Kinect sensor. In the pre-processing procedure, the parameters of the Single-Gauss-Model (SGM) are estimated and the coefficients of the floor plane equation are extracted from the background images. Once human subject appears in the scene, the silhouette is extracted by SGM and the foreground coefficient of ellipses is used to determine the head position. The dense spatio-temporal context (STC) algorithm is then applied to track the head position and the distance from the head to floor plane is calculated in every following frame of the depth image. When the distance is lower than an adaptive threshold, the centroid height of the human will be used as the second judgment criteria to decide whether a fall incident happened. Lastly, four groups of experiments with different falling directions are performed. Experimental results show that the proposed method can detect fall incidents that occurred in different orientations, and they only need a low computation complexity. PMID:26378540

  14. Parallel Fast Multipole Method For Molecular Dynamics

    DTIC Science & Technology

    2007-06-01

    Rokhlin [18]. Other implementations, such as the work by Lupo [28] and Rankin [42] use a geometry based definition that have the advantage of...there is not consensus on the number of terms required in the FMM expansion. The work by Lupo , et. al. uses five terms [28]; Kurzak and Petitt use 16...FMM is not enough to overcome the serial speed difference. The previous implementation by Lupo and McKenney showed a parallel efficiency of slightly

  15. A fast and robust new pore-network extraction method based on hybrid median axis and maximal inscribed ball techniques

    NASA Astrophysics Data System (ADS)

    Timofey, Sizonenko; Karsanina, Marina; Byuk, Irina; Gerke, Kirill

    2016-04-01

    To characterize pore structure relevant to single and multi-phase flow modelling it is of special interest to extract topology of the pore space. This is usually achieved using so-called pore-network models. Such models are useful not only to characterize pore space and pore size distributions, but also provide means to simulate flow and transport with very limited computational resources compared to other pore-scale modelling techniques. The main drawback of the pore-network approach is that they have first to simplify the pore space geometry. This crucial step is both time consuming and prone to numerous errors. Two most popular methods based on median axis or inscribed maximal balls have their own strong sides and disadvantages. To address aforementioned problems related to pore-network extraction here we propose a novel method utilizing the advantages of both popular approaches. Combining two algorithms resulted in much faster and robust extraction methodology. Moreover, we have found that accurate topology representation requires extension of the conventional pore-body and pore-throat classification. We test our new methodology using pore structures with "analytical solutions" such as different sphere packs. In addition, we rigorously compare it against inscribed maximal balls methodology's results using numerous 3D images of sandstone and carbonate rocks, soils and some other porous materials. Another verification includes permeability calculations which are also compared both against lab data and voxel based pore-scale modelling simulations. This work was partially supported by RFBR grant 15-34-20989 (X-ray tomography and image fusion) and RSF grant 14-17-00658 (image segmentation and pore-scale modelling).

  16. Multiple multipole program computation of periodic structures

    NASA Astrophysics Data System (ADS)

    Hafner, Ch.

    1995-05-01

    The three-dimensional multiple multipole program (MMP) code based on the generalized multipole technique is outlined for readers who are not familiar with its concepts. This code was originally designed for computational electromagnetics. Rayleigh expansions and periodic boundary conditions are two new features that make MMP computations of arbitrary periodic structures efficient and that at the same time allow us to take advantage of the benefits of other MMP features, including surface impedance boundary conditions and a variety of available basis functions for modeling the electromagnetic field. The application of three-dimensional MMP to a simple grating of highly conducting wires with rectangular cross sections illustrates the high accuracy and the fast convergence of the method as well as the use of surface impedance boundary conditions. A more complicated biperiodic array of helical antennas demonstrates the application of thin-wire expansions in conjunction with regular MMP expansions. This model can be considered a simulation of a thin, anisotropic chiral slab with interesting characteristics.

  17. Multipole expansion method for supernova neutrino oscillations

    SciTech Connect

    Duan, Huaiyu; Shalgar, Shashank E-mail: shashankshalgar@unm.edu

    2014-10-01

    We demonstrate a multipole expansion method to calculate collective neutrino oscillations in supernovae using the neutrino bulb model. We show that it is much more efficient to solve multi-angle neutrino oscillations in multipole basis than in angle basis. The multipole expansion method also provides interesting insights into multi-angle calculations that were accomplished previously in angle basis.

  18. HPAM: Hirshfeld partitioned atomic multipoles

    NASA Astrophysics Data System (ADS)

    Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

    2012-02-01

    An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l=0 (atomic charges) to l=4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l are shown to exactly reproduce ab initio molecular multipole moments of rank L for L⩽l. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only ( l=0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. Program summaryProgram title: HPAM Catalogue identifier: AEKP_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKP_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License v2 No. of lines in distributed program, including test data, etc.: 500 809 No. of bytes in distributed program, including test data, etc.: 13 424 494 Distribution format: tar.gz Programming language: C Computer: Any Operating system: Linux RAM: Typically, a few hundred megabytes Classification: 16.13 External routines: The program requires 'formatted checkpoint' files obtained from the Gaussian 03 or Gaussian 09 quantum chemistry program. Nature of problem: An ab initio

  19. Multipole expansions of gravitational radiation

    NASA Astrophysics Data System (ADS)

    Thorne, Kip S.

    1980-04-01

    This paper brings together, into a single unified notation, the multipole formalisms for gravitational radiation which various people have constructed. It also extends the results of previous workers. More specifically: Part One of this paper reviews the various scalar, vector, and tensor spherical harmonics used in the general relativity literature-including the Regge-Wheeler harmonics, the symmetric, trace-free ("STF") tensors of Sachs and Pirani, the Newman-Penrose spin-weighted harmonics, and the Mathews-Zerilli Clebsch-Gordan-coupled harmonics-which include "pure-orbital" harmonics and "pure-spin" harmonics. The relationships between the various harmonics are presented. Part One then turns attention to gravitational radiation. The concept of "local wave zone" is introduced to facilitate a clean separation of "wave generation" from "wave propagation." The generic radiation field in the local wave zone is decomposed into multipole components. The energy, linear momentum, and angular momentum in the waves are expressed as infinite sums of multipole contributions. Attention is then restricted to sources that admit a nonsingular, spacetime-covering de Donder coordinate system. (This excludes black holes.) In such a coordinate system the multipole moments of the radiation field are expressed as volume integrals over the source. For slow-motion systems, these source integrals are re-expressed as infinite power series in Lλ/≡(size of source)(reduced wavelength of waves). The slow-motion source integrals are then specialized to systems with weak internal gravity to yield (i) the standard Newtonian formulas for the multipole moments, (ii) the post-Newtonian formulas of Epstein and Wagoner, and (iii) post-post-Newtonian formulas. Part Two of this paper derives a multipole-moment wave-generation formalism for slow-motion systems with arbitrarily strong internal gravity, including systems that cannot be covered by de Donder coordinates. In this formalism one calculates

  20. Efficient Kriging via Fast Matrix-Vector Products

    NASA Technical Reports Server (NTRS)

    Memarsadeghi, Nargess; Raykar, Vikas C.; Duraiswami, Ramani; Mount, David M.

    2008-01-01

    Interpolating scattered data points is a problem of wide ranging interest. Ordinary kriging is an optimal scattered data estimator, widely used in geosciences and remote sensing. A generalized version of this technique, called cokriging, can be used for image fusion of remotely sensed data. However, it is computationally very expensive for large data sets. We demonstrate the time efficiency and accuracy of approximating ordinary kriging through the use of fast matrixvector products combined with iterative methods. We used methods based on the fast Multipole methods and nearest neighbor searching techniques for implementations of the fast matrix-vector products.

  1. Diagnosis of Cetacean morbillivirus: A sensitive one step real time RT fast-PCR method based on SYBR(®) Green.

    PubMed

    Sacristán, Carlos; Carballo, Matilde; Muñoz, María Jesús; Bellière, Edwige Nina; Neves, Elena; Nogal, Verónica; Esperón, Fernando

    2015-12-15

    Cetacean morbillivirus (CeMV) (family Paramyxoviridae, genus Morbillivirus) is considered the most pathogenic virus of cetaceans. It was first implicated in the bottlenose dolphin (Tursiops truncatus) mass stranding episode along the Northwestern Atlantic coast in the late 1980s, and in several more recent worldwide epizootics in different Odontoceti species. This study describes a new one step real-time reverse transcription fast polymerase chain reaction (real-time RT-fast PCR) method based on SYBR(®) Green to detect a fragment of the CeMV fusion protein gene. This primer set also works for conventional RT-PCR diagnosis. This method detected and identified all three well-characterized strains of CeMV: porpoise morbillivirus (PMV), dolphin morbillivirus (DMV) and pilot whale morbillivirus (PWMV). Relative sensitivity was measured by comparing the results obtained from 10-fold dilution series of PMV and DMV positive controls and a PWMV field sample, to those obtained by the previously described conventional phosphoprotein gene based RT-PCR method. Both the conventional and real-time RT-PCR methods involving the fusion protein gene were 100- to 1000-fold more sensitive than the previously described conventional RT-PCR method.

  2. Polarizable atomic multipole X-ray refinement: application to peptide crystals

    SciTech Connect

    Schnieders, Michael J.; Fenn, Timothy D.; Pande, Vijay S.; Brunger, Axel T.

    2009-09-01

    A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussian multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.

  3. Multipole shimming of permanent magnets using harmonic corrector rings.

    PubMed

    Jachmann, R C; Trease, D R; Bouchard, L-S; Sakellariou, D; Martin, R W; Schlueter, R D; Budinger, T F; Pines, A

    2007-03-01

    Shimming systems are required to provide sufficient field homogeneity for high resolution nuclear magnetic resonance (NMR). In certain specialized applications, such as rotating-field NMR and mobile ex situ NMR, permanent magnet-based shimming systems can provide considerable advantages. We present a simple two-dimensional shimming method based on harmonic corrector rings which can provide arbitrary multipole order shimming corrections. Results demonstrate, for example, that quadrupolar order shimming improves the linewidth by up to an order of magnitude. An additional order of magnitude reduction is in principle achievable by utilizing this shimming method for z-gradient correction and higher order xy gradients.

  4. A single-site multipole model for liquid water

    NASA Astrophysics Data System (ADS)

    Tran, Kelly N.; Tan, Ming-Liang; Ichiye, Toshiko

    2016-07-01

    Accurate and efficient empirical potential energy models that describe the atomistic interactions between water molecules in the liquid phase are essential for computer simulations of many problems in physics, chemistry, and biology, especially when long length or time scales are important. However, while models with non-polarizable partial charges at four or five sites in a water molecule give remarkably good values for certain properties, deficiencies have been noted in other properties and increasing the number of sites decreases computational efficiency. An alternate approach is to utilize a multipole expansion of the electrostatic potential due to the molecular charge distribution, which is exact outside the charge distribution in the limits of infinite distances or infinite orders of multipoles while partial charges are a qualitative representation of electron density as point charges. Here, a single-site multipole model of water is presented, which is as fast computationally as three-site models but is also more accurate than four- and five-site models. The dipole, quadrupole, and octupole moments are from quantum mechanical-molecular mechanical calculations so that they account for the average polarization in the liquid phase, and represent both the in-plane and out-of-plane electrostatic potentials of a water molecule in the liquid phase. This model gives accurate thermodynamic, dynamic, and dielectric properties at 298 K and 1 atm, as well as good temperature and pressure dependence of these properties.

  5. Magnetic Multipoles in Theory and Practice.

    ERIC Educational Resources Information Center

    Smith, D. G.

    1980-01-01

    A magnetic multipole apparatus suitable for the physics teaching laboratory is described. The apparatus enables the student to measure the magnetic field configuration of a single large coil, and of systems of one or more small coils. (Author/DS)

  6. 15 cm multipole gas ion thruster

    NASA Technical Reports Server (NTRS)

    Isaacson, G. C.; Kaufman, H. R.

    1976-01-01

    A 15-cm multipole thruster was operated on argon and xenon. The multipole approach used has been shown capable of low discharge losses and flat ion beam profiles with a minimum of redesign. This approach employs low magnetic field strengths and flat or cylindrical sheet-metal parts, hence is suited to rapid optimization and scaling. Only refractory metal cathodes were used in this investigation.

  7. Suppressing CMB low multipoles with ISW effect

    SciTech Connect

    Das, Santanu; Souradeep, Tarun E-mail: tarun@iucaa.ernet.in

    2014-02-01

    Recent results of Planck data reveal that the power [1,2] in the low multipoles of the CMB angular power spectrum, approximately up to l = 30, is significantly lower than the theoretically predicted in the best fit ΛCDM model. There are different known physical effects that can affect the power at low multipoles, such as features in the primordial power spectrum (PPS) in some models of inflation and ISW effect. In this paper we investigate the possibility of invoking the Integrated Sachs-Wolfe (ISW) effect to explain the power deficit at low multipoles. The ISW effect that originates from the late time expansion history of the universe is rich in possibilities given the limited understanding of the origin of dark energy (DE). It is a common understanding that the ISW effect adds to the power at the low multipoles of the CMB angular power spectrum. In this paper we carry out an analytic study to show that there are some expansion histories in which the ISW effect, instead of adding power, provides negative contribution to the power at low multipoles. Guided by the analytic study, we present examples of the features required in the late time expansion history of the universe that could explain the power deficiency through the ISW effect. We also show that an ISW origin of power deficiency is consistent, at present, with other cosmological observations that probe the expansion history such as distance modulus, matter power spectrum and the evolution of cluster number count. We also show that the ISW effect may be distinguished from power deficit originating from features in the PPS using the measurements of the CMB polarization spectrum at low multipoles expected from Planck. We conclude that the power at low multipoles of the CMB anisotropy could well be closely linked to Dark Energy puzzle in cosmology and this observation could be actually pointing to richer phenomenology of DE beyond the cosmological constant Λ.

  8. Permanent multipole magnets with adjustable strength

    SciTech Connect

    Halbach, K.

    1983-03-01

    Preceded by a short discussion of the motives for using permanent magnets in accelerators, a new type of permanent magnet for use in accelerators is presented. The basic design and most important properties of a quadrupole will be described that uses both steel and permanent magnet material. The field gradient produced by this magnet can be adjusted without changing any other aspect of the field produced by this quadrupole. The generalization of this concept to produce other multipole fields, or combination of multipole fields, will also be presented.

  9. The Multipole Structure of Earth's STEP Signal

    NASA Technical Reports Server (NTRS)

    Nordtvedt, Kenneth

    2003-01-01

    If there is an interaction in physical law which differentially accelerates the test bodies in a STEP satellite, then the di.erent elements that compose the Earth will most likely have source strengths for this interaction which are not proportional to their mass densities. The rotational flattening of Earth and geographical irregularities of our planet's crust then produces a multipole structure for the Equivalence Principle violating force field which differs from the multipole structure of Earth's ordinary gravity field. Measuring these differences yields key information about the new interaction in physical law which is not attainable by solely measuring differences of test body accelerations.

  10. Modeling and Optimizing RF Multipole Ion Traps

    NASA Astrophysics Data System (ADS)

    Fanghaenel, Sven; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    Radio frequency (rf) ion traps are very well suited for spectroscopy experiments thanks to the long time storage of the species of interest in a well defined volume. The electrical potential of the ion trap is determined by the geometry of its electrodes and the applied voltages. In order to understand the behavior of trapped ions in realistic multipole traps it is necessary to characterize these trapping potentials. Commercial programs like SIMION or COMSOL, employing the finite difference and/or finite element method, are often used to model the electrical fields of the trap in order to design traps for various purposes, e.g. introducing light from a laser into the trap volume. For a controlled trapping of ions, e.g. for low temperature trapping, the time dependent electrical fields need to be known to high accuracy especially at the minimum of the effective (mechanical) potential. The commercial programs are not optimized for these applications and suffer from a number of limitations. Therefore, in our approach the boundary element method (BEM) has been employed in home-built programs to generate numerical solutions of real trap geometries, e.g. from CAD drawings. In addition the resulting fields are described by appropriate multipole expansions. As a consequence, the quality of a trap can be characterized by a small set of multipole parameters which are used to optimize the trap design. In this presentation a few example calculations will be discussed. In particular the accuracy of the method and the benefits of describing the trapping potentials via multipole expansions will be illustrated. As one important application heating effects of cold ions arising from non-ideal multipole fields can now be understood as a consequence of imperfect field configurations.

  11. A model of magneto-electric multipoles.

    PubMed

    Lovesey, S W; Balcar, E

    2015-03-18

    A long-known Hamiltonian of electrons with entangled spin and orbital degrees of freedom is re-examined as a model of magneto-electric multipoles (MEs). In the model, a magnetic charge and simple quantum rotator are tightly locked in action, some might say they are enslaved entities. It is shown that MEs almost perfectly accord with those inferred from an analysis of magnetic neutron diffraction data on a ceramic superconductor (YBCO) in the pseudo-gap phase. Nigh on perfection between Stone's model and inferred MEs is achieved by addition to the original model of a crystal-field potential appropriate for the magnetic space group used in the published data analysis. An impression of thermal properties of multipoles is sought from a molecular-field model.

  12. Poloidal OHMIC heating in a multipole

    SciTech Connect

    Holly, D.J.

    1982-01-01

    The feasibility of using poloidal currents to heat plasmas confined by a multipole field has been examined experimentaly in Tokapole II. The machine is operated as a toroidal octupole, with a time-varying toroidal magnetic field driving poloidal plasma currents I/sub plasma/ - 20 kA to give densities n/sub e/ - 10/sup 13/ cm/sup -3/ and temperatures T/sub e/ - 30 eV.

  13. Optimization of RF multipole ion trap geometries

    NASA Astrophysics Data System (ADS)

    Fanghänel, Sven; Asvany, Oskar; Schlemmer, Stephan

    2017-02-01

    Radio-frequency (rf) traps are ideal places to store cold ions for spectroscopic experiments. Specific multipole configurations are suited best for different applications but have to be modified to allow e.g. for a proper overlap of a laser beam waist with the ion cloud. Therefore the corresponding trapping fields should be shaped accordingly. To achieve this goal highly accurate electrical potentials of rf multipole traps and the resulting effective trapping potentials are calculated using the boundary element method (BEM). These calculations are used to evaluate imperfections and to optimize the field geometry. For that purpose the complex fields are reduced to a small set of multipole expansion coefficients. Desirable values for these coefficients are met by systematic changes of real trap dimensions from CAD designs. The effect of misalignment of a linear quadrupole, the optimization of an optically open Paul trap, the influence of steering electrodes (end electrode and ring electrode) on a 22-pole ion trap and the effect of the micro motion on the lowest reachable temperatures in such a trap are discussed.

  14. Multipole Algorithms for Molecular Dynamics Simulation on High Performance Computers.

    NASA Astrophysics Data System (ADS)

    Elliott, William Dewey

    1995-01-01

    A fundamental problem in modeling large molecular systems with molecular dynamics (MD) simulations is the underlying N-body problem of computing the interactions between all pairs of N atoms. The simplest algorithm to compute pair-wise atomic interactions scales in runtime {cal O}(N^2), making it impractical for interesting biomolecular systems, which can contain millions of atoms. Recently, several algorithms have become available that solve the N-body problem by computing the effects of all pair-wise interactions while scaling in runtime less than {cal O}(N^2). One algorithm, which scales {cal O}(N) for a uniform distribution of particles, is called the Greengard-Rokhlin Fast Multipole Algorithm (FMA). This work describes an FMA-like algorithm called the Molecular Dynamics Multipole Algorithm (MDMA). The algorithm contains several features that are new to N-body algorithms. MDMA uses new, efficient series expansion equations to compute general 1/r^{n } potentials to arbitrary accuracy. In particular, the 1/r Coulomb potential and the 1/r^6 portion of the Lennard-Jones potential are implemented. The new equations are based on multivariate Taylor series expansions. In addition, MDMA uses a cell-to-cell interaction region of cells that is closely tied to worst case error bounds. The worst case error bounds for MDMA are derived in this work also. These bounds apply to other multipole algorithms as well. Several implementation enhancements are described which apply to MDMA as well as other N-body algorithms such as FMA and tree codes. The mathematics of the cell -to-cell interactions are converted to the Fourier domain for reduced operation count and faster computation. A relative indexing scheme was devised to locate cells in the interaction region which allows efficient pre-computation of redundant information and prestorage of much of the cell-to-cell interaction. Also, MDMA was integrated into the MD program SIgMA to demonstrate the performance of the program over

  15. Source integrals of multipole moments for static space-times

    NASA Astrophysics Data System (ADS)

    Hernández-Pastora, J. L.; Martín-Martín, J.; Ruiz, E.

    2016-11-01

    The definition of Komar for the mass of a relativistic source is used as a starting point to introduce volume integrals for relativistic multipole moments. A certain generalisation of the classical Gauss theorem is used to rewrite these multipole moments as integrals over a surface at infinity. It is shown that this generalisation leads to asymptotic relativistic multipole moments, recovering the multipoles of Geroch or Thorne, when the integrals are evaluated in asympotically cartesian harmonic coordinates. Relationships between this result and the Thorne definition and the classical theory of moments are shown.

  16. Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

    NASA Astrophysics Data System (ADS)

    Wu, Xiongwu; Pickard, Frank C.; Brooks, Bernard R.

    2016-10-01

    Isotropic periodic sum (IPS) is a method to calculate long-range interactions based on the homogeneity of simulation systems. By using the isotropic periodic images of a local region to represent remote structures, long-range interactions become a function of the local conformation. This function is called the IPS potential; it folds long-ranged interactions into a short-ranged potential and can be calculated as efficiently as a cutoff method. It has been demonstrated that the IPS method produces consistent simulation results, including free energies, as the particle mesh Ewald (PME) method. By introducing the multipole homogeneous background approximation, this work derives multipole IPS potentials, abbreviated as IPSMm, with m being the maximum order of multipole interactions. To efficiently calculate the multipole interactions in Cartesian space, we propose a vector relation that calculates a multipole tensor as a dot product of a radial potential vector and a directional vector. Using model systems with charges, dipoles, and/or quadrupoles, with and without polarizability, we demonstrate that multipole interactions of order m can be described accurately with the multipole IPS potential of order 2 or m - 1, whichever is higher. Through simulations with the multipole IPS potentials, we examined energetic, structural, and dynamic properties of the model systems and demonstrated that the multipole IPS potentials produce very similar results as PME with a local region radius (cutoff distance) as small as 6 Å.

  17. Fast Multipole Method in Simulations of Aqueous Systems

    DTIC Science & Technology

    1993-04-14

    the primitive cell in the system, the system is mapped back to a fully periodic system. One may be tempted to use the summed operator that was... primitive cell has been periodically replicated to fill a sphere with very large radius. Outside of the sphere space is assumed to be filled with a

  18. Kelvin transformation and inverse multipoles in electrostatics

    NASA Astrophysics Data System (ADS)

    Amaral, R. L. P. G.; Ventura, O. S.; Lemos, N. A.

    2017-03-01

    The inversion in the sphere or Kelvin transformation, which exchanges the radial coordinate for its inverse, is used as a guide to relate distinct electrostatic problems with dual features. The exact solution of some nontrivial problems are obtained through the mapping from simple highly symmetric systems. In particular, the concept of multipole expansion is revisited from a point of view opposed to the usual one: the sources are distributed in a region far from the origin while the electrostatic potential is described at points close to it.

  19. Reflection and refraction of multipole radiation by an interface.

    PubMed

    Arnoldus, Henk F

    2005-01-01

    Reflection and refraction of electromagnetic multipole radiation by an interface is studied. The multipole can be electric or magnetic and is of arbitrary order (dipole, quadrupole). From the angular spectrum representation of the radiation emitted by the multipole, I have obtained the angular spectrum representations of the reflected and transmitted fields, which involve the Fresnel reflection and transmission coefficients. The intensity distribution in the far field is evaluated with the method of stationary phase. The result is very simple in appearance and can be expressed in terms of two auxiliary functions of a complex variable. By exchanging the Fresnel coefficients for s and p polarization, the result for an electric multipole can be obtained from the result for a magnetic multipole.

  20. Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules.

    PubMed

    Bereau, Tristan; Andrienko, Denis; von Lilienfeld, O Anatole

    2015-07-14

    Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model for multipole coefficients of atom types H, C, O, N, S, F, and Cl in any molecular conformation. The model is trained on quantum-chemical results for atoms in varying chemical environments drawn from thousands of organic molecules. Multipoles in systems with neutral, cationic, and anionic molecular charge states are treated with individual models. The models' predictive accuracy and applicability are illustrated by evaluating intermolecular interaction energies of nearly 1,000 dimers and the cohesive energy of the benzene crystal.

  1. Multipole Matrix of Green Function of Laplace Equation

    NASA Astrophysics Data System (ADS)

    Makuch, K.; Górka, P.

    Multipole matrix elements of Green function of Laplace equation are calculated. The multipole matrix elements of Green function in electrostatics describe potential on a sphere which is produced by a charge distributed on the surface of a different (possibly overlapping) sphere of the same radius. The matrix elements are defined by double convolution of two spherical harmonics with the Green function of Laplace equation. The method we use relies on the fact that in the Fourier space the double convolution has simple form. Therefore we calculate the multipole matrix from its Fourier transform. An important part of our considerations is simplification of the three dimensional Fourier transformation of general multipole matrix by its rotational symmetry to the one-dimensional Hankel transformation.

  2. Optical angular momentum: Multipole transitions and photonics

    SciTech Connect

    Andrews, David L.

    2010-03-15

    The premise that multipolar decay should produce photons uniquely imprinted with a measurably corresponding angular momentum is shown in general to be untrue. To assume a one-to-one correlation between the transition multipoles involved in source decay and detector excitation is to impose a generally unsupportable one-to-one correlation between the multipolar form of emission transition and a multipolar character for the detected field. It is specifically proven impossible to determine without ambiguity, by use of any conventional detector, and for any photon emitted through the nondipolar decay of an atomic excited state, a unique multipolar character for the transition associated with its generation. Consistent with the angular quantum uncertainty principle, removal of a detector from the immediate vicinity of the source produces a decreasing angular uncertainty in photon propagation direction, reflected in an increasing range of integer values for the measured angular momentum. In such a context it follows that when the decay of an electronic excited state occurs by an electric quadrupolar transition, for example, any assumption that the radiation so produced is conveyed in the form of 'quadrupole photons' is experimentally unverifiable. The results of the general proof based on irreducible tensor analysis invite experimental verification, and they signify certain limitations on quantum optical data transmission.

  3. Multipole moments of bumpy black holes

    SciTech Connect

    Vigeland, Sarah J.

    2010-11-15

    General relativity predicts the existence of black holes, compact objects whose spacetimes depend only on their mass, spin, and charge in vacuum (the 'no-hair' theorem). As various observations probe deeper into the strong fields of black hole candidates, it is becoming possible to test this prediction. Previous work suggested that such tests can be performed by measuring whether the multipolar structure of black hole candidates has the form that general relativity demands, and introduced a family of 'bumpy black hole' spacetimes to be used for making these measurements. These spacetimes have generalized multipoles, where the deviation from the Kerr metric depends on the spacetime's 'bumpiness'. In this paper, we show how to compute the Geroch-Hansen moments of a bumpy black hole, demonstrating that there is a clean mapping between the deviations used in the bumpy black hole formalism and the Geroch-Hansen moments. We also extend our previous results to define bumpy black holes whose current moments, analogous to magnetic moments of electrodynamics, deviate from the canonical Kerr value.

  4. Electromagnetic treatment of the multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Lapke, Martin; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2009-10-01

    We present an electromagnetic model of the ``multipole resonance probe'' (MRP)-- a diagnostic concept which enables the simultaneous determination of plasma density, electron temperature, and collision rate in low-pressure gas discharges. The MRP is a radio-frequency driven probe of particular spherical design. In an idealized version the probe consists of two dielectrically shielded, conducting hemispheres. Driven by a radio-frequency source, the hemispheres are powered symmetrically. An analysis of the absorption spectrum shows a multitude of resonances, which allows for an analytical evaluation of the measured signal. The signal provides information on the distribution of the plasma in the probe's vicinity, from which the values of electron density, electron temperature and collision rate can be inferred. In this contribution the MRP will be modeled electromagnetically. Based on a comparision between full electromagnetic and electrostatic treatment, we show that a previously presented electrostatic treatment [1] was well justified.[4pt] [1] M.Lapke et al., Appl. Phys. Lett. 93, 051502 (2008)

  5. Orientation Measurement Based on Magnetic Inductance by the Extended Distributed Multi-Pole Model

    PubMed Central

    Wu, Fang; Moon, Seung Ki; Son, Hungsun

    2014-01-01

    This paper presents a novel method to calculate magnetic inductance with a fast-computing magnetic field model referred to as the extended distributed multi-pole (eDMP) model. The concept of mutual inductance has been widely applied for position/orientation tracking systems and applications, yet it is still challenging due to the high demands in robust modeling and efficient computation in real-time applications. Recently, numerical methods have been utilized in design and analysis of magnetic fields, but this often requires heavy computation and its accuracy relies on geometric modeling and meshing that limit its usage. On the other hand, an analytical method provides simple and fast-computing solutions but is also flawed due to its difficulties in handling realistic and complex geometries such as complicated designs and boundary conditions, etc. In this paper, the extended distributed multi-pole model (eDMP) is developed to characterize a time-varying magnetic field based on an existing DMP model analyzing static magnetic fields. The method has been further exploited to compute the mutual inductance between coils at arbitrary locations and orientations. Simulation and experimental results of various configurations of the coils are presented. Comparison with the previously published data shows not only good performance in accuracy, but also effectiveness in computation. PMID:24977389

  6. Validation of an analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals in soil

    PubMed Central

    2013-01-01

    Background The aim of this paper was the validation of a new analytical method based on the high-resolution continuum source flame atomic absorption spectrometry for the fast-sequential determination of several hazardous/priority hazardous metals (Ag, Cd, Co, Cr, Cu, Ni, Pb and Zn) in soil after microwave assisted digestion in aqua regia. Determinations were performed on the ContrAA 300 (Analytik Jena) air-acetylene flame spectrometer equipped with xenon short-arc lamp as a continuum radiation source for all elements, double monochromator consisting of a prism pre-monocromator and an echelle grating monochromator, and charge coupled device as detector. For validation a method-performance study was conducted involving the establishment of the analytical performance of the new method (limits of detection and quantification, precision and accuracy). Moreover, the Bland and Altman statistical method was used in analyzing the agreement between the proposed assay and inductively coupled plasma optical emission spectrometry as standardized method for the multielemental determination in soil. Results The limits of detection in soil sample (3σ criterion) in the high-resolution continuum source flame atomic absorption spectrometry method were (mg/kg): 0.18 (Ag), 0.14 (Cd), 0.36 (Co), 0.25 (Cr), 0.09 (Cu), 1.0 (Ni), 1.4 (Pb) and 0.18 (Zn), close to those in inductively coupled plasma optical emission spectrometry: 0.12 (Ag), 0.05 (Cd), 0.15 (Co), 1.4 (Cr), 0.15 (Cu), 2.5 (Ni), 2.5 (Pb) and 0.04 (Zn). Accuracy was checked by analyzing 4 certified reference materials and a good agreement for 95% confidence interval was found in both methods, with recoveries in the range of 94–106% in atomic absorption and 97–103% in optical emission. Repeatability found by analyzing real soil samples was in the range 1.6–5.2% in atomic absorption, similar with that of 1.9–6.1% in optical emission spectrometry. The Bland and Altman method showed no statistical significant difference

  7. Atom-partitioned multipole expansions for electrostatic potential boundary conditions

    NASA Astrophysics Data System (ADS)

    Lee, M.; Leiter, K.; Eisner, C.; Knap, J.

    2017-01-01

    Applications such as grid-based real-space density functional theory (DFT) use the Poisson equation to compute electrostatics. However, the expected long tail of the electrostatic potential requires either the use of a large and costly outer domain or Dirichlet boundary conditions estimated via multipole expansion. We find that the oft-used single-center spherical multipole expansion is only appropriate for isotropic mesh domains such as spheres and cubes. In this work, we introduce a method suitable for high aspect ratio meshes whereby the charge density is partitioned into atomic domains and multipoles are computed for each domain. While this approach is moderately more expensive than a single-center expansion, it is numerically stable and still a small fraction of the overall cost of a DFT calculation. The net result is that when high aspect ratio systems are being studied, form-fitted meshes can now be used in lieu of cubic meshes to gain computational speedup.

  8. Multipole Expansion for a Single Helical Current Conductor

    NASA Astrophysics Data System (ADS)

    Tominaka, T.; Hatanaka, K.; Katayama, T.

    1997-05-01

    The purpose of this paper is to give the expression of the multipole expansion for a single helical current conductor. This analytical expression will be useful for the electromagnetic analysis of various helical coils such as helical dipoles, multifilamentary superconductors and superconducting strands. The present treatment of the multipole expansion for a single helical current conductor is derived as the extension of the case for a single straight current conductor. In addition, the comparison between the analytical and numerical calculations is presented for a single helical current conductor. As a result, the agreement between the analytical and numerical calculations is quite good, except the region near the radius of a single helical current conductor. Then, for the sum of the multipole expansion for a single helical current conductor, the Cesaro's method of summation are adopted.

  9. Novel multipole Wien filter as three-dimensional spin manipulator

    SciTech Connect

    Yasue, T. Suzuki, M.; Koshikawa, T.; Tsuno, K.; Goto, S.; Arai, Y.

    2014-04-15

    Spin polarized electron beam is often used in material characterizations which relates to magnetism as well as in the high energy particle physics. The manipulation of the spin polarization toward the arbitrary direction is indispensable in such studies. In the present work, a novel multipole Wien filter is proposed as the three-dimensional spin manipulator, and a prototype 8-pole Wien filter is developed. It is applied to spin polarized low energy electron microscopy, and the variation of the magnetic contrast with managing the spin polarization is evaluated. It is confirmed that the novel multipole Wien filter can manipulate the spin polarization three-dimensionally.

  10. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties.

    PubMed

    Clegg, J; Robinson, M P

    2012-10-07

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole-Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz-10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit.

  11. A genetic algorithm for optimizing multi-pole Debye models of tissue dielectric properties

    NASA Astrophysics Data System (ADS)

    Clegg, J.; Robinson, M. P.

    2012-10-01

    Models of tissue dielectric properties (permittivity and conductivity) enable the interactions of tissues and electromagnetic fields to be simulated, which has many useful applications in microwave imaging, radio propagation, and non-ionizing radiation dosimetry. Parametric formulae are available, based on a multi-pole model of tissue dispersions, but although they give the dielectric properties over a wide frequency range, they do not convert easily to the time domain. An alternative is the multi-pole Debye model which works well in both time and frequency domains. Genetic algorithms are an evolutionary approach to optimization, and we found that this technique was effective at finding the best values of the multi-Debye parameters. Our genetic algorithm optimized these parameters to fit to either a Cole-Cole model or to measured data, and worked well over wide or narrow frequency ranges. Over 10 Hz-10 GHz the best fits for muscle, fat or bone were each found for ten dispersions or poles in the multi-Debye model. The genetic algorithm is a fast and effective method of developing tissue models that compares favourably with alternatives such as the rational polynomial fit.

  12. Impedance loading and radiation of finite aperture multipole sources in fluid filled boreholes

    NASA Astrophysics Data System (ADS)

    Geerits, Tim W.; Kranz, Burkhard

    2017-04-01

    In the exploration of oil and gas finite aperture multipole borehole acoustic sources are commonly used to excite borehole modes in a fluid-filled borehole surrounded by a (poro-) elastic formation. Due to the mutual interaction of the constituent sources and their immediate proximity to the formation it has been unclear how and to what extent these effects influence radiator performance. We present a theory, based on the equivalent surface source formulation for fluid-solid systems that incorporates these 'loading' effects and allows for swift computation of the multipole source dimensionless impedance, the associated radiator motion and the resulting radiated wave field in borehole fluid and formation. Dimensionless impedance results are verified through a comparison with finite element modeling results in the cases of a logging while drilling tool submersed in an unbounded fluid and a logging while drilling tool submersed in a fluid filled borehole surrounded by a fast and a slow formation. In all these cases we consider a monopole, dipole and quadrupole excitation, as these cases are relevant to many borehole acoustic applications. Overall, we obtain a very good agreement.

  13. A Guide to Electronic Multipoles in Photon Scattering and Absorption

    NASA Astrophysics Data System (ADS)

    Lovesey, Stephen William; Balcar, Ewald

    2013-02-01

    The practice of replacing matrix elements in atomic calculations by those of convenient operators with strong physical appeal has a long history, and in condensed matter physics it is perhaps best known through use of operator equivalents in electron resonance by Elliott and Stevens. Likewise, electronic multipoles, created with irreducible spherical-tensors, to represent charge-like and magnetic-like quantities are widespread in modern physics. Examples in recent headlines include a magnetic charge (a monopole), an anapole (a dipole) and a triakontadipole (a magnetic-like atomic multipole of rank 5). In this communication, we aim to guide the reader through use of atomic, spherical multipoles in photon scattering, and resonant Bragg diffraction and dichroic signals in particular. Applications to copper oxide CuO and neptunium dioxide (NpO2) are described. In keeping with it being a simple guide, there is sparse use in the communication of algebra and expressions are gathered from the published literature and not derived, even when central to the exposition. An exception is a thorough grounding, contained in an Appendix, for an appropriate version of the photon scattering length based on quantum electrodynamics. A theme of the guide is application of symmetry in scattering, in particular constraints imposed on results by symmetry in crystals. To this end, a second Appendix catalogues constraints on multipoles imposed by symmetry in crystal point-groups.

  14. Prediction of conformationally dependent atomic multipole moments in carbohydrates.

    PubMed

    Cardamone, Salvatore; Popelier, Paul L A

    2015-12-15

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an "atom in a molecule," thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol(-1) for open chains and just over 90% an error of maximum 4 kJ mol(-1) for rings.

  15. Optical theorem and multipole scattering of light by arbitrarily shaped nanoparticles

    NASA Astrophysics Data System (ADS)

    Evlyukhin, Andrey B.; Fischer, Tim; Reinhardt, Carsten; Chichkov, Boris N.

    2016-11-01

    The application of Cartesian multipoles in irreducible representations provides the possibility to get explicit contributions of the toroidal multipole terms in the extinction and scattering power without the introduction of special form factors. In the framework of the Cartesian multipoles, we obtained multipole decomposition (up to the third order) of the induced polarization (current) inside an arbitrarily shaped scatterer (nanoparticle). The third-order decomposition includes the toroidal dipole, magnetic quadrupole, electric octupole terms, and also nonradiating terms. The corresponding multipole decomposition of the scattering cross section, taking into account the electric octupole term, is derived and compared with the multipole decomposition of the extinction cross section obtained using the optical theorem. We show that the role of multipoles in the optical theorem (light extinction) and scattering by arbitrarily shaped nanoparticles can be different. This can result in seemingly paradoxical conclusions with respect to the appearance of multipole contributions in the scattering and extinction cross sections. This fact is especially important for absorptionless nanoparticles, for which the scattering cross section can be calculated using the optical theorem, because in this case extinction is solely determined by scattering. Demonstrative results concerning the role of third-order multipoles in the resonant optical response of high-refractive-index dielectric nanodisks, with and without a through hole at the center, are presented. It is shown that the optical theorem results in a negligible role of the third-order multipoles in the extinction cross sections, whereas these multipoles provide the main contribution in the scattering cross sections.

  16. Multipole structure of current vectors in curved space-time

    NASA Astrophysics Data System (ADS)

    Harte, Abraham I.

    2007-01-01

    A method is presented which allows the exact construction of conserved (i.e., divergence-free) current vectors from appropriate sets of multipole moments. Physically, such objects may be taken to represent the flux of particles or electric charge inside some classical extended body. Several applications are discussed. In particular, it is shown how to easily write down the class of all smooth and spatially bounded currents with a given total charge. This implicitly provides restrictions on the moments arising from the smoothness of physically reasonable vector fields. We also show that requiring all of the moments to be constant in an appropriate sense is often impossible. This likely limits the applicability of the Ehlers-Rudolph-Dixon notion of quasirigid motion. A simple condition is also derived that allows currents to exist in two different space-times with identical sets of multipole moments (in a natural sense).

  17. Polarizable Atomic Multipole Solutes in a Generalized Kirkwood Continuum.

    PubMed

    Schnieders, Michael J; Ponder, Jay W

    2007-11-01

    The generalized Born (GB) model of continuum electrostatics is an analytic approximation to the Poisson equation useful for predicting the electrostatic component of the solvation free energy for solutes ranging in size from small organic molecules to large macromolecular complexes. This work presents a new continuum electrostatics model based on Kirkwood's analytic result for the electrostatic component of the solvation free energy for a solute with arbitrary charge distribution. Unlike GB, which is limited to monopoles, our generalized Kirkwood (GK) model can treat solute electrostatics represented by any combination of permanent and induced atomic multipole moments of arbitrary degree. Here we apply the GK model to the newly developed Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field, which includes permanent atomic multipoles through the quadrupole and treats polarization via induced dipoles. A derivation of the GK gradient is presented, which enables energy minimization or molecular dynamics of an AMOEBA solute within a GK continuum. For a series of 55 proteins, GK electrostatic solvation free energies are compared to the Polarizable Multipole Poisson-Boltzmann (PMPB) model and yield a mean unsigned relative difference of 0.9%. Additionally, the reaction field of GK compares well to that of the PMPB model, as shown by a mean unsigned relative difference of 2.7% in predicting the total solvated dipole moment for each protein in this test set. The CPU time needed for GK relative to vacuum AMOEBA calculations is approximately a factor of 3, making it suitable for applications that require significant sampling of configuration space.

  18. The multipole resonance probe: characterization of a prototype

    NASA Astrophysics Data System (ADS)

    Lapke, Martin; Oberrath, Jens; Schulz, Christian; Storch, Robert; Styrnoll, Tim; Zietz, Christian; Awakowicz, Peter; Brinkmann, Ralf Peter; Musch, Thomas; Mussenbrock, Thomas; Rolfes, Ilona

    2011-08-01

    The multipole resonance probe (MRP) was recently proposed as an economical and industry compatible plasma diagnostic device (Lapke et al 2008 Appl. Phys. Lett. 93 051502). This communication reports the experimental characterization of a first MRP prototype in an inductively coupled argon/nitrogen plasma at 10 Pa. The behavior of the device follows the predictions of both an analytical model and a numerical simulation. The obtained electron densities are in excellent agreement with the results of Langmuir probe measurements.

  19. Prediction of conformationally dependent atomic multipole moments in carbohydrates

    PubMed Central

    Cardamone, Salvatore

    2015-01-01

    The conformational flexibility of carbohydrates is challenging within the field of computational chemistry. This flexibility causes the electron density to change, which leads to fluctuating atomic multipole moments. Quantum Chemical Topology (QCT) allows for the partitioning of an “atom in a molecule,” thus localizing electron density to finite atomic domains, which permits the unambiguous evaluation of atomic multipole moments. By selecting an ensemble of physically realistic conformers of a chemical system, one evaluates the various multipole moments at defined points in configuration space. The subsequent implementation of the machine learning method kriging delivers the evaluation of an analytical function, which smoothly interpolates between these points. This allows for the prediction of atomic multipole moments at new points in conformational space, not trained for but within prediction range. In this work, we demonstrate that the carbohydrates erythrose and threose are amenable to the above methodology. We investigate how kriging models respond when the training ensemble incorporating multiple energy minima and their environment in conformational space. Additionally, we evaluate the gains in predictive capacity of our models as the size of the training ensemble increases. We believe this approach to be entirely novel within the field of carbohydrates. For a modest training set size of 600, more than 90% of the external test configurations have an error in the total (predicted) electrostatic energy (relative to ab initio) of maximum 1 kJ mol−1 for open chains and just over 90% an error of maximum 4 kJ mol−1 for rings. © 2015 Wiley Periodicals, Inc. PMID:26547500

  20. MEASUREMENT OF MULTIPOLE STRENGTHS FROM RHIC BPM DATA.

    SciTech Connect

    TOMAS,R.BAI,M.FISCHER,W.ET AL.

    2004-07-05

    Recently resonance driving terms were successfully measured in the CERN SPS and the BNL RHIC from the Fourier spectrum of BPM data. Based on these measurements a new analysis has been derived to extract multipole strengths. In this paper we present experimental measurements of sextupolar and skew quadrupolar strengths carried out at RHIC. A non-destructive measurement using an AC dipole is also presented.

  1. Optical theorem for multipole sources in wave diffraction theory

    NASA Astrophysics Data System (ADS)

    Eremin, Yu. A.; Sveshnikov, A. G.

    2016-05-01

    The optical theorem is generalized to the case of local body excitation by multipole sources. It is found that, to calculate the extinction cross section, it is sufficient to calculate the scattered field derivatives at a single point. It is shown that the Purcell factor, which is a rather important parameter, can be represented in analytic form. The result is generalized to the case of a local scatterer incorporated in a homogeneous halfspace.

  2. Multipole gas thruster design. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Isaacson, G. C.

    1977-01-01

    The development of a low field strength multipole thruster operating on both argon and xenon is described. Experimental results were obtained with a 15-cm diameter multipole thruster and are presented for a wide range of discharge-chamber configurations. Minimum discharge losses were 300-350 eV/ion for argon and 200-250 eV/ion for xenon. Ion beam flatness parameters in the plane of the accelerator grid ranged from 0.85 to 0.93 for both propellants. Thruster performance is correlated for a range of ion chamber sizes and operating conditions as well as propellant type and accelerator system open area. A 30-cm diameter ion source designed and built using the procedure and theory presented here-in is shown capable of low discharge losses and flat ion-beam profiles without optimization. This indicates that by using the low field strength multipole design, as well as general performance correlation information provided herein, it should be possible to rapidly translate initial performance specifications into easily fabricated, high performance prototypes.

  3. Development of a multi-pole magnetorheological brake

    NASA Astrophysics Data System (ADS)

    Shiao, Yaojung; Nguyen, Quang-Anh

    2013-06-01

    This paper presents a new approach in the design and optimization of a novel multi-pole magnetorheological (MR) brake that employs magnetic flux more effectively on the surface of the rotor. MR brakes with conventional single ring-type electromagnetic poles have reached the limits of torque enhancement. One major reason is the limitation of the magnetic field strength within the active area of the MR fluid due to the geometric constraints of the coil. The multi-pole MR brake design features multiple electromagnetic poles surrounded by several coils. As a result, the active chaining areas for the MR fluid are greatly increased, and significant brake torque improvement is achieved. The coil structure, as a part of the stator, becomes flexible and customizable in terms of space usage for the winding and bobbin design. In addition, this brake offers extra options in its dimensions for torque enhancement because either the radial or the axial dimensions of the rotor can be increased. Magnetic circuit analysis was conducted to analyze the effects of the design parameters on the field torque. After that, simulations were done to find the optimal design under all major geometric constraints with a given power supply. The results show that the multi-pole MR brake provides a considerable braking torque increase while maintaining a compact and solid design. This is confirmation of its feasibility in actual braking applications.

  4. Multipole interference in the second-harmonic optical radiation from gold nanoparticles.

    PubMed

    Kujala, Sami; Canfield, Brian K; Kauranen, Martti; Svirko, Yuri; Turunen, Jari

    2007-04-20

    We provide experimental evidence of higher multipole (magnetic dipole and electric quadrupole) radiation in second-harmonic (SH) generation from arrays of metal nanoparticles. Fundamental differences in the radiative properties of electric dipoles and higher multipoles yield opposite interference effects observed in the SH intensities measured in the reflected and transmitted directions. These interference effects clearly depend on the polarization of the fundamental field, directly indicating the importance of multipole effects in the nonlinear response. We estimate that higher multipoles contribute up to 20% of the total emitted SH field amplitude for certain polarization configurations.

  5. Analytical expressions for fringe fields in multipole magnets

    NASA Astrophysics Data System (ADS)

    Muratori, B. D.; Jones, J. K.; Wolski, A.

    2015-06-01

    Fringe fields in multipole magnets can have a variety of effects on the linear and nonlinear dynamics of particles moving along an accelerator beam line. An accurate model of an accelerator must include realistic models of the magnet fringe fields. Fringe fields for dipoles are well understood and can be modeled at an early stage of accelerator design in such codes as mad8, madx, gpt or elegant. Existing techniques for quadrupole and higher order multipoles rely either on the use of a numerical field map, or on a description of the field in the form of a series expansion about a chosen axis. Usually, it is not until the later stages of a design project that such descriptions (based on magnet modeling or measurement) become available. Furthermore, series expansions rely on the assumption that the beam travels more or less on axis throughout the beam line; but in some types of machines (for example, Fixed Field Alternating Gradients or FFAGs) this is not a good assumption. Furthermore, some tracking codes, such as gpt, use methods for including space charge effects that require fields to vary smoothly and continuously along a beam line: in such cases, realistic fringe field models are of significant importance. In this paper, a method for constructing analytical expressions for multipole fringe fields is presented. Such expressions allow fringe field effects to be included in beam dynamics simulations from the start of an accelerator design project, even before detailed magnet design work has been undertaken. The magnetostatic Maxwell equations are solved analytically and a solution that fits all orders of multipoles is derived. Quadrupole fringe fields are considered in detail as these are the ones that give the strongest effects. The analytic expressions for quadrupole fringe fields are compared with data obtained from numerical modeling codes in two cases: a magnet in the high luminosity upgrade of the Large Hadron Collider inner triplet, and a magnet in the

  6. Optics in the Multipole Approximation: From Atomic Systems to Solids

    SciTech Connect

    CHOW, WENG W.; KNORR, ANDREAS; KOCH, STEPHAN W.

    1999-09-13

    Starting from the microscopic light-matter interaction in form of the minimal coupling Hamiltonian, the multipole approximation for the optical response of localized electrons in atomic systems is extended to delocalized electrons in solids. A spatial averaging procedure is used to derive the electromagnetic sources for macroscopic Maxwell's equations as well as the corresponding many particle Hamiltonian on a coarse grained length scale. The results are illustrated for semiconductor bulk material up to quadruple moments for the interband transitions, where gauge invariant equations of motion for the optical response are obtained.

  7. Deriving static atomic multipoles from the electrostatic potential.

    PubMed

    Kramer, Christian; Bereau, Tristan; Spinn, Alexander; Liedl, Klaus R; Gedeck, Peter; Meuwly, Markus

    2013-12-23

    The description of molecular systems using multipolar electrostatics calls for automated methods to fit the necessary parameters. In this paper, we describe an open-source software package that allows fitting atomic multipoles (MTPs) from the ab initio electrostatic potential by adequate atom typing and judicious assignment of the local axis system. By enabling the simultaneous fit of several molecules and/or conformations, the package addresses issues of parameter transferability and lack of sampling for buried atoms. We illustrate the method by studying a series of small alcohol molecules, as well as various conformations of protonated butylamine.

  8. Electromagnetic multipole moments of spin 3/2 particles in NKR formalism

    SciTech Connect

    Delgado A, E. German; Napsuciale, Mauro

    2009-04-20

    In this work we present results for Compton scattering off spin 3/2 particles in NKR formalism and relate the behavior of the cross section to the electromagnetic multipole moments of the particle included by this formalism. We obtain expressions for such multipole moments using model independent definitions.

  9. Dipole and higher multipole particle creation in the steady state universe

    NASA Astrophysics Data System (ADS)

    Liboff, Richard L.

    1994-08-01

    The birth of a particle in an otherwise empty universe is studied. The particle is a sphere is a sphere of radius a, with unifrom mass density and surface charge density corresponding to a point dipole p, at the origin. Consistent with equsions of general relativity and Maxwell's equations, gravity and dipole fields propagate away from the particle's initiation with the speed of light. Field energies are supplied by the particle's mass which subsequently decays in time. Asmotic solution to a nonlinear equation for the remaining mass gives the following criterion for the mass to survive the expanding fields: mzero c2 greater than u p, where up is identically = p2/3a3 is the self-energy of the dipole particle. A similar relation is derived for all higher order multipole particles resulting in a parallel inequality with u p replaced by the self-energy of the multipole particle. In all such events, from the monopole to all higher multipole particles, it is found that if the multipole component of self-energy is equated to the starting rest-mass energy of the particle, then the final stae of the system includes a massless multipole particle with its corresponding multipole potential field. As such particles are not observed in nature, it is concluded that for consistency of the steady state universe, the starting rest mass of a multipole particle must exceed the multipole component of its self-energy.

  10. Optimal design of a new multipole bilayer magnetorheological brake

    NASA Astrophysics Data System (ADS)

    Shiao, Yaojung; Ngoc, Nguyen Anh; Lai, Chien-Hung

    2016-11-01

    This article presents a new high-torque multipole bilayer magneto-rheological brake (MRB). This MRB has a unique structural design with multiple electromagnetic poles and multiple media layers of magnetorheological fluid (MRF). The MRB has two rotors located on the outer and inner sides of a six-pole stator, and therefore, it can provide higher torque and a larger torque-to-volume ratio (TVR) than conventional single- or multipole single-layer MRBs can. Moreover, the problem of potential MRF leakage is solved by using cylindrical separator rings around the stator. In this study, first, the structure of the proposed MRB is introduced. An analog magnetic circuit was built for the MRB to investigate the effects of the MRB parameters on the magnetic field intensity of the MRF layers. In addition, a 3D electromagnetic model of the MRB was developed to simulate and examine the magnetic flux intensity and corresponding braking torque. An approximate optimization method was then applied to obtain the optimal geometric dimensions for the major dimensional parameters of the MRB. The MRB was manufactured and tested to validate its torque and dynamic characteristics. The results showed that the proposed MRB exhibited great enhancement of the braking torque and TVR.

  11. Cluster multipole theory for anomalous Hall effect in antiferromagnets

    NASA Astrophysics Data System (ADS)

    Suzuki, M.-T.; Koretsune, T.; Ochi, M.; Arita, R.

    2017-03-01

    We introduce a cluster extension of multipole moments to discuss the anomalous Hall effect (AHE) in both ferromagnetic (FM) and antiferromagnetic (AFM) states in a unified framework. We first derive general symmetry requirements for the AHE in the presence or absence of the spin-orbit coupling by considering the symmetry of the Berry curvature in k space. The cluster multipole (CMP) moments are then defined to quantify the macroscopic magnetization in noncollinear AFM states as a natural generalization of the magnetization in FM states. We identify the macroscopic CMP order which induces the AHE. The theoretical framework is applied to the noncollinear AFM states of Mn3Ir , for which an AHE was predicted in a first-principles calculation, and Mn3Z (Z =Sn ,Ge ), for which a large AHE was recently discovered experimentally. We further compare the AHE in Mn3Z and bcc Fe in terms of the CMP. We show that the AHE in Mn3Z is characterized by the magnetization of a cluster octupole moment in the same manner as that in bcc Fe characterized by the magnetization of the dipole moment.

  12. A Multipole Expansion Method for Analyzing Lightning Field Changes

    NASA Technical Reports Server (NTRS)

    Koshak, William J.; Krider, E. Philip; Murphy, Martin J.

    1999-01-01

    Changes in the surface electric field are frequently used to infer the locations and magnitudes of lightning-caused changes in thundercloud charge distributions. The traditional procedure is to assume that the charges that are effectively deposited by the flash can be modeled either as a single point charge (the Q model) or a point dipole (the P model). The Q model has four unknown parameters and provides a good description of many cloud-to-ground (CG) flashes. The P model has six unknown parameters and describes many intracloud (IC) discharges. In this paper we introduce a new analysis method that assumes that the change in the cloud charge can be described by a truncated multipole expansion, i.e., there are both monopole and dipole terms in the unknown source distribution, and both terms are applied simultaneously. This method can be used to analyze CG flashes that are accompanied by large changes in the cloud dipole moment and complex IC discharges. If there is enough information content in the measurements, the model can also be generalized to include quadrupole and higher order terms. The parameters of the charge moments are determined using a dme-dimensional grid search in combination with a linear inversion, and because of this, local minima in the error function and the associated solution ambiguities are avoided. The multipole method has been tested on computer-simulated sources and on natural lightning at the NASA Kennedy Space Center and U.S. Air Force Eastern Range.

  13. Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules

    PubMed Central

    Ren, Pengyu; Wu, Chuanjie; Ponder, Jay W.

    2011-01-01

    An empirical potential based on permanent atomic multipoles and atomic induced dipoles is reported for alkanes, alcohols, amines, sulfides, aldehydes, carboxylic acids, amides, aromatics and other small organic molecules. Permanent atomic multipole moments through quadrupole moments have been derived from gas phase ab initio molecular orbital calculations. The van der Waals parameters are obtained by fitting to gas phase homodimer QM energies and structures, as well as experimental densities and heats of vaporization of neat liquids. As a validation, the hydrogen bonding energies and structures of gas phase heterodimers with water are evaluated using the resulting potential. For 32 homo- and heterodimers, the association energy agrees with ab initio results to within 0.4 kcal/mol. The RMS deviation of hydrogen bond distance from QM optimized geometry is less than 0.06 Å. In addition, liquid self-diffusion and static dielectric constants computed from molecular dynamics simulation are consistent with experimental values. The force field is also used to compute the solvation free energy of 27 compounds not included in the parameterization process, with a RMS error of 0.69 kcal/mol. The results obtained in this study suggest the AMOEBA force field performs well across different environments and phases. The key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems. PMID:22022236

  14. Rogue Mode Shileding in NSLS-II Multipole Vacuum Chambers

    SciTech Connect

    Ferreira, M.; Blednykh, A.; Bacha, B.; Borrelli, A.; Hseuh, H.-C.; Kosciuk, B.; Krinsky, S.; Singh, O.; Vetter, K.

    2011-03-28

    Modes with transverse electric field (TE-modes) in the NSLS-II multipole vacuum chamber can be generated at frequencies above 450MHz due to its geometric dimensions. Since the NSLS-II BPM system monitors signals within 10 MHz band at RF frequency of 500 MHz, frequencies of higher-order modes (HOM) can be generated within the transmission band of the band pass filter. In order to avoid systematic errors in the NSLS-II BPM system, we introduced frequency shift of HOMs by using RF metal shielding located in the antechamber slot. We demonstrated numerical modeling and experimental studies of the spurious TE modes in the NSLS-II vacuum chambers with antechamber slot. Calculated frequencies of TE-modes in considered chambers with and without RF shielding were verified experimentally. Flexible BeCu RF shielding inside each chamber at proper location shifts frequencies of H{sub 10p}-modes above {approx}900MHz, except chambers S6 odd and even. These chambers need special attention because of synchrotron radiation from downstream magnets. S6 odd multipole vacuum chamber needs to be measured and the RF shielding length has to be optimized. RF shielding looks adequate for baseline design. Fifty percent of open space provides adequate pumping speed.

  15. Multipole mixing ratios and substate populations in Rn-219

    NASA Astrophysics Data System (ADS)

    Jones, G. D.

    2016-08-01

    Historical alpha-gamma angular correlation data for the decay of 223Ra into excited states of 219Rn have been analysed, using the correct spins of the states involved, for the first time. The analyses produced multipole mixing ratios (E2/M1) of δ (144)=-0.11\\+/- 0.03, δ (154)=0, δ (158)=-0.205\\+/- 0.018 and δ (269)=-0.149\\+/- 0.004 where the nominal transition energies, in keV, are given in brackets. These values are consistent with published values obtained from internal conversion electron spectroscopy. It is also found that δ (324)=0 and δ (338)=-0.235\\+/- 0.030 (where both values differ from current tabulations) and that the sign of the multipole mixing ratio for the 122 keV transition is negative. The 158, 269 and 338 keV states are found to be aligned with high population of M=+/- 3/2 substates and the 127 keV state is believed to have undergone spin relaxation.

  16. Classification of "multipole" superconductivity in multiorbital systems and its implications

    NASA Astrophysics Data System (ADS)

    Nomoto, T.; Hattori, K.; Ikeda, H.

    2016-11-01

    Motivated by a growing interest in multiorbital superconductors with spin-orbit interactions, we perform the group-theoretical classification of various unconventional superconductivity emerging in symmorphic O , D4, and D6 space groups. The generalized Cooper pairs, which we here call "multipole" superconductivity, possess spin-orbital coupled (multipole) degrees of freedom, instead of the conventional spin singlet/triplet in single-orbital systems. From the classification, we obtain the following key consequences, which have never been focused in the long history of research in this field: (1) A superconducting gap function with Γ9⊗Γ9 in D6 possesses nontrivial momentum dependence different from the usual spin-1/2 classification. (2) Unconventional gap structure can be realized in the BCS approximation of purely local (onsite) interactions irrespective of attraction/repulsion. It implies the emergence of an electron-phonon (e-ph) driven unconventional superconductivity. (3) Reflecting symmetry of orbital basis functions there appear not symmetry protected but inevitable line nodes/gap minima, and thus, anisotropic s -wave superconductivity can be naturally explained even in the absence of competing fluctuations.

  17. Infrared Extrapolations of Electromagnetic Multipole Moments and Transitions

    NASA Astrophysics Data System (ADS)

    Odell, Daniel; Papenbrock, Thomas; Platter, Lucas

    2016-09-01

    Basis truncations introduce systematic errors in observables calculated by representing the nuclear Hamiltonian in finite Hilbert spaces. Recent studies of the infrared convergence of finite basis calculations of energies and radii have led to accurate descriptions of numerical data. I will discuss how these concepts can be applied to the study of bound-state quadrupole moments and transitions as well as multipole transitions between bound-states and the continuum. I will show that good agreement is obtained between analytically derived and numerically computed convergence behavior in finite harmonic oscillator spaces for the nucleon-nucleon system. This opens the way to a more precise understanding of structure and reactions involving heavier nuclei. U.S. Department of Energy, Office of Science under Nos. DEFG02-96ER40963, DE-AC05-00OR22725, DE-SC0008499; US-Israel Binational Science Foundation under Grant No. 2012212; National Science Foundation under Grant Nos. PHY-1516077, PHY-1555030.

  18. Planar Multipol-Resonance-Probe: A Spectral Kinetic Approach

    NASA Astrophysics Data System (ADS)

    Friedrichs, Michael; Gong, Junbo; Brinkmann, Ralf Peter; Oberrath, Jens; Wilczek, Sebastian

    2016-09-01

    Measuring plasma parameters, e.g. electron density and electron temperature, is an important procedure to verify the stability and behavior of a plasma process. For this purpose the multipole resonance probe (MRP) represents a satisfying solution to measure the electron density. However the influence of the probe on the plasma through its physical presence makes it unattractive for some processes in industrial application. A solution to combine the benefits of the spherical MRP with the ability to integrate the probe into the plasma reactor is introduced by the planar model of the MRP (pMRP). Introducing the spectral kinetic formalism leads to a reduced simulation-circle compared to particle-in-cell simulations. The model of the pMRP is implemented and first simulation results are presented.

  19. Collisionless Spectral Kinetic Simulation of Ideal Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter

    2016-09-01

    Active Plasma Resonance Spectroscopy denotes a class of industry-compatible plasma diagnostic methods which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe. One particular realization of APRS with a high degree of geometric and electric symmetry is the Multipole Resonance Probe (MRP). The Ideal MRP(IMRP) is an even more symmetric idealization which is suited for theoretical investigations. In this work, a spectral kinetic scheme is presented to investigate the behavior of the IMRP in the low pressure regime. However, due to the velocity difference, electrons are treated as particles whereas ions are only considered as stationary background. In the scheme, the particle pusher integrates the equations of motion for the studied particles, the Poisson solver determines the electric field at each particle position. The proposed method overcomes the limitation of the cold plasma model and covers kinetic effects like collisionless damping.

  20. Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum

    NASA Astrophysics Data System (ADS)

    Schnieders, Michael J.; Baker, Nathan A.; Ren, Pengyu; Ponder, Jay W.

    2007-03-01

    Modeling the change in the electrostatics of organic molecules upon moving from vacuum into solvent, due to polarization, has long been an interesting problem. In vacuum, experimental values for the dipole moments and polarizabilities of small, rigid molecules are known to high accuracy; however, it has generally been difficult to determine these quantities for a polar molecule in water. A theoretical approach introduced by Onsager [J. Am. Chem. Soc. 58, 1486 (1936)] used vacuum properties of small molecules, including polarizability, dipole moment, and size, to predict experimentally known permittivities of neat liquids via the Poisson equation. Since this important advance in understanding the condensed phase, a large number of computational methods have been developed to study solutes embedded in a continuum via numerical solutions to the Poisson-Boltzmann equation. Only recently have the classical force fields used for studying biomolecules begun to include explicit polarization in their functional forms. Here the authors describe the theory underlying a newly developed polarizable multipole Poisson-Boltzmann (PMPB) continuum electrostatics model, which builds on the atomic multipole optimized energetics for biomolecular applications (AMOEBA) force field. As an application of the PMPB methodology, results are presented for several small folded proteins studied by molecular dynamics in explicit water as well as embedded in the PMPB continuum. The dipole moment of each protein increased on average by a factor of 1.27 in explicit AMOEBA water and 1.26 in continuum solvent. The essentially identical electrostatic response in both models suggests that PMPB electrostatics offers an efficient alternative to sampling explicit solvent molecules for a variety of interesting applications, including binding energies, conformational analysis, and pKa prediction. Introduction of 150mM salt lowered the electrostatic solvation energy between 2 and 13kcal /mole, depending on

  1. Active and passive compensation of APPLE II-introduced multipole errors through beam-based measurement

    NASA Astrophysics Data System (ADS)

    Chung, Ting-Yi; Huang, Szu-Jung; Fu, Huang-Wen; Chang, Ho-Ping; Chang, Cheng-Hsiang; Hwang, Ching-Shiang

    2016-08-01

    The effect of an APPLE II-type elliptically polarized undulator (EPU) on the beam dynamics were investigated using active and passive methods. To reduce the tune shift and improve the injection efficiency, dynamic multipole errors were compensated using L-shaped iron shims, which resulted in stable top-up operation for a minimum gap. The skew quadrupole error was compensated using a multipole corrector, which was located downstream of the EPU for minimizing betatron coupling, and it ensured the enhancement of the synchrotron radiation brightness. The investigation methods, a numerical simulation algorithm, a multipole error correction method, and the beam-based measurement results are discussed.

  2. Nuclear photonics at ultra-high counting rates and higher multipole excitations

    SciTech Connect

    Thirolf, P. G.; Habs, D.; Filipescu, D.; Gernhaeuser, R.; Guenther, M. M.; Jentschel, M.; Marginean, N.; Pietralla, N.

    2012-07-09

    Next-generation {gamma} beams from laser Compton-backscattering facilities like ELI-NP (Bucharest)] or MEGa-Ray (Livermore) will drastically exceed the photon flux presently available at existing facilities, reaching or even exceeding 10{sup 13}{gamma}/sec. The beam structure as presently foreseen for MEGa-Ray and ELI-NP builds upon a structure of macro-pulses ({approx}120 Hz) for the electron beam, accelerated with X-band technology at 11.5 GHz, resulting in a micro structure of 87 ps distance between the electron pulses acting as mirrors for a counterpropagating intense laser. In total each 8.3 ms a {gamma} pulse series with a duration of about 100 ns will impinge on the target, resulting in an instantaneous photon flux of about 10{sup 18}{gamma}/s, thus introducing major challenges in view of pile-up. Novel {gamma} optics will be applied to monochromatize the {gamma} beam to ultimately {Delta}E/E{approx}10{sup -6}. Thus level-selective spectroscopy of higher multipole excitations will become accessible with good contrast for the first time. Fast responding {gamma} detectors, e.g. based on advanced scintillator technology (e.g. LaBr{sub 3}(Ce)) allow for measurements with count rates as high as 10{sup 6}-10{sup 7}{gamma}/s without significant drop of performance. Data handling adapted to the beam conditions could be performed by fast digitizing electronics, able to sample data traces during the micro-pulse duration, while the subsequent macro-pulse gap of ca. 8 ms leaves ample time for data readout. A ball of LaBr{sub 3} detectors with digital readout appears to best suited for this novel type of nuclear photonics at ultra-high counting rates.

  3. Scoring multipole electrostatics in condensed-phase atomistic simulations.

    PubMed

    Bereau, Tristan; Kramer, Christian; Monnard, Fabien W; Nogueira, Elisa S; Ward, Thomas R; Meuwly, Markus

    2013-05-09

    Permanent multipoles (MTPs) embody a natural extension to common point-charge (PC) representations in atomistic simulations. In this work, we propose an alternative to the computationally expensive MTP molecular dynamics simulations by running a simple PC simulation and later reevaluate-"score''-all energies using the more detailed MTP force field. The method, which relies on the assumption that the PC and MTP force fields generate closely related phase spaces, is accomplished by enforcing identical sets of monopoles between the two force fields-effectively highlighting the higher MTP terms as a correction to the PC approximation. We first detail our consistent parametrization of the electrostatics and van der Waals interactions for the two force fields. We then validate the method by comparing the accuracy of protein-ligand binding free energies from both PC and MTP-scored representations with experimentally determined binding constants obtained by us. Specifically, we study the binding of several arylsulfonamide ligands to human carbonic anhydrase II. We find that both representations yield an accuracy of 1 kcal/mol with respect to experiment. Finally, we apply the method to rank the energetic contributions of individual atomic MTP coefficients for molecules solvated in water. All in all, MTP scoring is a computationally appealing method that can provide insight into the multipolar electrostatic interactions of condensed-phase systems.

  4. Infrared Extrapolations of Electromagnetic Multipole Moments and Transitions

    NASA Astrophysics Data System (ADS)

    Odell, Daniel; Papenbrock, Thomas; Platter, Lucas

    2017-01-01

    Basis truncations introduce systematic errors in observables calculated by representing the nuclear Hamiltonian in finite Hilbert spaces. Recent studies of the infrared convergence of finite basis calculations of energies and radii have led to accurate descriptions of numerical data. I will discuss how these concepts can be applied to the study of bound-state quadrupole moments and transitions as well as multipole transitions between bound-states and the continuum. I will show that good agreement is obtained between analytically derived and numerically computed convergence behavior in finite harmonic oscillator spaces for the nucleon-nucleon system. This opens the way to a more precise understanding of structure and reactions involving heavier nuclei. U.S. Dept of Energy, Office of Science under Nos. DEFG02-96ER40963, DE-AC05-00OR22725, DE-SC0008499; US-Israel Binational Science Foundation under Grant No. 2012212; National Science Foundation under Grant No. PHY-1516077 and No. PHY-1555030.

  5. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

    PubMed Central

    Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

    2016-01-01

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

  6. Spectral Kinetic Simulation of the Ideal Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Gong, Junbo; Wilczek, Sebastian; Szeremley, Daniel; Oberrath, Jens; Eremin, Denis; Dobrygin, Wladislaw; Schilling, Christian; Friedrichs, Michael; Brinkmann, Ralf Peter

    2015-09-01

    The term Active Plasma Resonance Spectroscopy (APRS) denotes a class of diagnostic techniques which utilize the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe: An RF signal in the GHz range is coupled into the plasma via an electric probe; the spectral response of the plasma is recorded, and a mathematical model is used to determine plasma parameters such as the electron density ne or the electron temperature Te. One particular realization of the method is the Multipole Resonance Probe (MRP). The ideal MRP is a geometrically simplified version of that probe; it consists of two dielectrically shielded, hemispherical electrodes to which the RF signal is applied. A particle-based numerical algorithm is described which enables a kinetic simulation of the interaction of the probe with the plasma. Similar to the well-known particle-in-cell (PIC), it contains of two modules, a particle pusher and a field solver. The Poisson solver determines, with the help of a truncated expansion into spherical harmonics, the new electric field at each particle position directly without invoking a numerical grid. The effort of the scheme scales linearly with the ensemble size N.

  7. Collisionless spectral-kinetic Simulation of the Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Dobrygin, Wladislaw; Szeremley, Daniel; Schilling, Christian; Oberrath, Jens; Eremin, Denis; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2012-10-01

    Plasma resonance spectroscopy is a well established plasma diagnostic method realized in several designs. One of these designs is the multipole resonance probe (MRP). In its idealized - geometrically simplified - version it consists of two dielectrically shielded, hemispherical electrodes to which an RF signal is applied. A numerical tool is under development, which is capable of simulating the dynamics of the plasma surrounding the MRP in electrostatic approximation. In the simulation the potential is separeted in an inner and a vacuum potential. The inner potential is influenced by the charged partilces and is calculated by a specialized Poisson solver. The vacuum potential fulfills Laplace's equetion and consists of the applied voltage of the probe as boundary condition. Both potentials are expanded in spherical harmonics. For a practical particle pusher implementation, the expansion must be appropriately truncated. Compared to a PIC simulation a grid is unnecessary to calculate the force on the particles. This work purpose is a collisionless kinetic simulation, which can be used to investigate kinetic effects on the resonance behavior of the MRP.[4pt] [1] M. Lapke et al., Appl. Phys. Lett. 93, 2008, 051502.

  8. Low pressure characteristics of the multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Brinkmann, Ralf Peter; Oberrath, Jens

    2014-10-01

    The term ``Active plasma resonance spectroscopy'' (APRS) denotes a class of related techniques which utilize, for diagnostic purposes, the natural ability of plasmas to resonate on or near the electron plasma frequency ωpe. The basic idea dates back to the early days of discharge physics but has recently found renewed interest as an approach to industry-compatible plasma diagnostics: A radio frequent signal (in the GHz range) is coupled into the plasma via an antenna or probe, the spectral response is recorded (with the same or another antenna or probe), and a mathematical model is used to determine plasma parameters like the electron density or the electron temperature. When the method is applied to low pressure plasmas (of a few Pa and lower), kinetic effects must be accounted for in the mathematical model. This contribution studies a particular realization of the APRS scheme, the geometrically and electrically symmetric Multipole Resonance Probe (MRP). It is shown that the resonances of the MRP exhibit a residual damping in the limit p --> 0 which cannot be explained by Ohmic dissipation but only by kinetic effects. Supported by the German Federal Ministry of Education and Research (BMBF) in the framework of the PluTO project.

  9. Neptune radio emission in dipole and multipole magnetic fields

    NASA Technical Reports Server (NTRS)

    Sawyer, C. B.; King, N. V.; Romig, J. H.; Warwick, J. W.

    1995-01-01

    We study Neptune's smooth radio emission in two ways: we simulate the observations and we then consider the radio effects of Neptune's magnetic multipoles. A procedure to deduce the characteristics of radio sources observed by the Planetary Radio Astronomy experiment minimizes limiting assumptions and maximizes use of the data, including quantitative measurement of circular polarization. Study of specific sources simulates time variation of intensity and apparent polarization of their integrated emission over an extended time period. The method is applied to Neptune smooth recurrent emission (SRE). Time series are modeled with both broad and beamed emission patterns, and at two frequencies which exhibit different time variation of polarization. These dipole-based results are overturned by consideration of more complex models of Neptune's magnetic field. Any smooth emission from the anticipated auroral radio source is weak and briefly observed. Dominant SRE originates complex fields at midlatitude. Possible SRE source locations overlap that of 'high-latitude' emission (HLE) between +(out) and -(in) quadrupoles. This is the first identification of multipolar magnetic structure with a major source of planetary radio emission.

  10. Molecular multipole moments of water molecules in ice Ih

    NASA Astrophysics Data System (ADS)

    Batista, Enrique R.; Xantheas, Sotiris S.; Jónsson, Hannes

    1998-09-01

    We have used an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent induction calculations gave an average total dipole moment of 3.09 D, a 67% increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Soc. Lond. A 291, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations.

  11. Construction and Performance of a Superconducting Multipole Wiggler

    NASA Astrophysics Data System (ADS)

    Hwang, C. S.; Wang, B.; Chen, J. Y.; Chang, C. H.; Chen, H. H.; Fan, T. C.; Lin, F. Y.; Huang, M. H.; Chang, C. C.; Hsu, S. N.; Hsiung, G. Y.; Hsu, K. T.; Chen, J.; Chien, Y. C.; Chen, J. R.; Chen, C. T.

    2004-05-01

    A 3.2 Tesla superconducting multipole wiggler was designed and fabricated as an X-ray source. The magnet assembly, which consists of 32 pairs of racetrack NbTi superconducting coils with a periodic length of 60 mm, provides 28 effective poles. A 1.4056 m long elliptical cold-bore stainless steel beam duct with taper flanges and a wall thickness of 1 mm, was developed and constructed to fit the ultra-high vacuum condition for electron beam. The magnetic field strength was measured in liquid helium using a cryogenic Hall probe, revealing a field behavior very close to behavior consistent with the designed values. A Hall generator and the stretch wire methods are used to determine the transfer function of the peak field, the first and second integrated field distributions, and the good field region of the magnet. The quench protection of the magnet, the control algorithm for automatic filling of liquid helium, and the boil off rate of liquid helium and liquid nitrogen will also be discussed.

  12. Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

    PubMed

    Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

    2015-07-23

    A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

  13. Elongation cutoff technique armed with quantum fast multipole method for linear scaling.

    PubMed

    Korchowiec, Jacek; Lewandowski, Jakub; Makowski, Marcin; Gu, Feng Long; Aoki, Yuriko

    2009-11-30

    A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme.

  14. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

    PubMed

    Price, Sarah L; Leslie, Maurice; Welch, Gareth W A; Habgood, Matthew; Price, Louise S; Karamertzanis, Panagiotis G; Day, Graeme M

    2010-08-14

    Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions of crystal structures and the greatest possible accuracy in their relative energies. We describe a crystal lattice simulation program, DMACRYS, emphasizing the features that make it suitable for use in crystal structure prediction for pharmaceutical molecules using accurate anisotropic atom-atom model intermolecular potentials based on the theory of intermolecular forces. DMACRYS can optimize the lattice energy of a crystal, calculate the second derivative properties, and reduce the symmetry of the spacegroup to move away from a transition state. The calculated terahertz frequency k = 0 rigid-body lattice modes and elastic tensor can be used to estimate free energies. The program uses a distributed multipole electrostatic model (Q, t = 00,...,44s) for the electrostatic fields, and can use anisotropic atom-atom repulsion models, damped isotropic dispersion up to R(-10), as well as a range of empirically fitted isotropic exp-6 atom-atom models with different definitions of atomic types. A new feature is that an accurate model for the induction energy contribution to the lattice energy has been implemented that uses atomic anisotropic dipole polarizability models (alpha, t = (10,10)...(11c,11s)) to evaluate the changes in the molecular charge density induced by the electrostatic field within the crystal. It is demonstrated, using the four polymorphs of the pharmaceutical carbamazepine C(15)H(12)N(2)O, that whilst reproducing crystal structures is relatively easy, calculating the polymorphic energy differences to the accuracy of a few kJ mol(-1) required for applications is very demanding of assumptions made in the modelling. Thus DMACRYS enables the comparison of both known and hypothetical crystal structures as an aid to the development of pharmaceuticals and other speciality organic materials, and provides a tool to develop the modelling of the

  15. Development of Fast Algorithms Using Recursion, Nesting and Iterations for Computational Electromagnetics

    NASA Technical Reports Server (NTRS)

    Chew, W. C.; Song, J. M.; Lu, C. C.; Weedon, W. H.

    1995-01-01

    In the first phase of our work, we have concentrated on laying the foundation to develop fast algorithms, including the use of recursive structure like the recursive aggregate interaction matrix algorithm (RAIMA), the nested equivalence principle algorithm (NEPAL), the ray-propagation fast multipole algorithm (RPFMA), and the multi-level fast multipole algorithm (MLFMA). We have also investigated the use of curvilinear patches to build a basic method of moments code where these acceleration techniques can be used later. In the second phase, which is mainly reported on here, we have concentrated on implementing three-dimensional NEPAL on a massively parallel machine, the Connection Machine CM-5, and have been able to obtain some 3D scattering results. In order to understand the parallelization of codes on the Connection Machine, we have also studied the parallelization of 3D finite-difference time-domain (FDTD) code with PML material absorbing boundary condition (ABC). We found that simple algorithms like the FDTD with material ABC can be parallelized very well allowing us to solve within a minute a problem of over a million nodes. In addition, we have studied the use of the fast multipole method and the ray-propagation fast multipole algorithm to expedite matrix-vector multiplication in a conjugate-gradient solution to integral equations of scattering. We find that these methods are faster than LU decomposition for one incident angle, but are slower than LU decomposition when many incident angles are needed as in the monostatic RCS calculations.

  16. United polarizable multipole water model for molecular mechanics simulation

    PubMed Central

    Qi, Rui; Wang, Lee-Ping; Wang, Qiantao; Pande, Vijay S.; Ren, Pengyu

    2015-01-01

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water. PMID:26156485

  17. United polarizable multipole water model for molecular mechanics simulation

    SciTech Connect

    Qi, Rui; Wang, Qiantao; Ren, Pengyu; Wang, Lee-Ping; Pande, Vijay S.

    2015-07-07

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3–5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  18. United polarizable multipole water model for molecular mechanics simulation

    NASA Astrophysics Data System (ADS)

    Qi, Rui; Wang, Lee-Ping; Wang, Qiantao; Pande, Vijay S.; Ren, Pengyu

    2015-07-01

    We report the development of a united AMOEBA (uAMOEBA) polarizable water model, which is computationally 3-5 times more efficient than the three-site AMOEBA03 model in molecular dynamics simulations while providing comparable accuracy for gas-phase and liquid properties. In this coarse-grained polarizable water model, both electrostatic (permanent and induced) and van der Waals representations have been reduced to a single site located at the oxygen atom. The permanent charge distribution is described via the molecular dipole and quadrupole moments and the many-body polarization via an isotropic molecular polarizability, all located at the oxygen center. Similarly, a single van der Waals interaction site is used for each water molecule. Hydrogen atoms are retained only for the purpose of defining local frames for the molecular multipole moments and intramolecular vibrational modes. The parameters have been derived based on a combination of ab initio quantum mechanical and experimental data set containing gas-phase cluster structures and energies, and liquid thermodynamic properties. For validation, additional properties including dimer interaction energy, liquid structures, self-diffusion coefficient, and shear viscosity have been evaluated. The results demonstrate good transferability from the gas to the liquid phase over a wide range of temperatures, and from nonpolar to polar environments, due to the presence of molecular polarizability. The water coordination, hydrogen-bonding structure, and dynamic properties given by uAMOEBA are similar to those derived from the all-atom AMOEBA03 model and experiments. Thus, the current model is an accurate and efficient alternative for modeling water.

  19. Tunable multipole resonances in plasmonic crystals made by four-beam holographic lithography

    SciTech Connect

    Luo, Y.; Li, X.; Zhang, X.; Prybolsky, S.; Shepard, G. D.; Strauf, S.

    2016-02-01

    Plasmonic nanostructures confine light to sub-wavelength scales, resulting in drastically enhanced light-matter interactions. Recent interest has focused on controlled symmetry breaking to create higher-order multipole plasmonic modes that store electromagnetic energy more efficiently than dipole modes. Here we demonstrate that four-beam holographic lithography enables fabrication of large-area plasmonic crystals with near-field coupled plasmons as well as deliberately broken symmetry to sustain multipole modes and Fano-resonances. Compared with the spectrally broad dipole modes we demonstrate an order of magnitude improved Q-factors (Q = 21) when the quadrupole mode is activated. We further demonstrate continuous tuning of the Fano-resonances using the polarization state of the incident light beam. The demonstrated technique opens possibilities to extend the rich physics of multipole plasmonic modes to wafer-scale applications that demand low-cost and high-throughput.

  20. Global Aspects of Charged Particle Motion in Axially Symmetric Multipole Magnetic Fields

    NASA Technical Reports Server (NTRS)

    Shebalin, John V.

    2003-01-01

    The motion of a single charged particle in the space outside of a compact region of steady currents is investigated. The charged particle is assumed to produce negligible electromagnetic radiation, so that its energy is conserved. The source of the magnetic field is represented as a point multipole. After a general description, attention is focused on magnetic fields with axial symmetry. Lagrangian dynamical theory is utilized to identify constants of the motion as well as the equations of motion themselves. The qualitative method of Stonner is used to examine charged particle motion in axisymmetric multipole fields of all orders. Although the equations of motion generally have no analytical solutions and must be integrated numerically to produce a specific orbit, a topological examination of dynamics is possible, and can be used, d la Stonner, to completely describe the global aspects of the motion of a single charged particle in a space with an axisymmetric multipole magnetic field.

  1. Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Keller, D. A.; Ornstein, R. L.; Rein, R.

    1993-01-01

    The defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.

  2. Improved measurement surface for MEG using magnetic-dipole sources and a spherical-multipole expansion

    NASA Astrophysics Data System (ADS)

    Argin, F.; Ahrens, H.; Klinkenbusch, L.

    2012-09-01

    The multipole representation of Magnetoencephalography (MEG) signals is known as a useful tool for distinguishing between magnetic fields arising from the brain and external disturbances. In this contribution we extend this concept and show that a closed double-layer surface with magnetometer probes is better suited to determine the corresponding multipole amplitudes αlm than a conventional single-layer surface with gradiometers and magnetometer probes. For two different source configurations we show that the αlm rapidly converge to the exact values. This proof of concept motivates to further optimize the geometry of the double-layer surface and the sensors' positions.

  3. Multipole Field Effects for the Superconducting Parallel-Bar Deflecting/Crabbing Cavities

    SciTech Connect

    De Silva, Payagalage Subashini Uddika; Delayen, Jean Roger

    2012-09-01

    The superconducting parallel-bar deflecting/crabbing cavity is currently being considered as one of the design options in rf separation for the Jefferson Lab 12 GeV upgrade and for the crabbing cavity for the proposed LHC luminosity upgrade. Knowledge of multipole field effects is important for accurate beam dynamics study of rf structures. The multipole components can be accurately determined numerically using the electromagnetic surface field data in the rf structure. This paper discusses the detailed analysis of those components for the fundamental deflecting/crabbing mode and higher order modes in the parallel-bar deflecting/crabbing cavity.

  4. Apparatus and method of dissociating ions in a multipole ion guide

    DOEpatents

    Webb, Ian K.; Tang, Keqi; Smith, Richard D.; Ibrahim, Yehia M.; Anderson, Gordon A.

    2014-07-08

    A method of dissociating ions in a multipole ion guide is disclosed. A stream of charged ions is supplied to the ion guide. A main RF field is applied to the ion guide to confine the ions through the ion guide. An excitation RF field is applied to one pair of rods of the ion guide. The ions undergo dissociation when the applied excitation RF field is resonant with a secular frequency of the ions. The multipole ion guide is, but not limited to, a quadrupole, a hexapole, and an octopole.

  5. Effects of Crab Cavities' Multipole Content in an Electron-Ion Collider

    SciTech Connect

    Satogata, Todd J.; Morozov, Vasiliy; Delayen, Jean R.; Castillo, Alejandro

    2015-09-01

    The impact on the beam dynamics of the Medium Energy Electron-Ion Colider (MEIC) due to the multipole content of the 750 MHz crab cavity was studied using thin multipole elements for 6D phase space particle tracking in ELEGANT. Target values of the sextupole component for the cavity’s field expansion were used to perform preliminary studies on the proton beam stability when compared to the case of pure dipole content of the rf kicks. Finally, important effects on the beam sizes due to non-linear components of the crab cavities’ fields were identified, and some criteria for their future study were proposed.

  6. Identifying the Development in Phase and Amplitude of Dipole and Multipole Radiation

    ERIC Educational Resources Information Center

    Rice, E. M.; Bradshaw, D. S.; Saadi, K.; Andrews, D. L.

    2012-01-01

    The spatial variation in phase and the propagating wave-front of plane wave electromagnetic radiation are widely familiar text-book territory. In contrast, the developing amplitude and phase of radiation emitted by a dipole or multipole source generally receive less attention, despite the prevalence of these systems. There is additional complexity…

  7. Computational Study of Plasma Response to a Variable Electric Multipole Configuration

    NASA Astrophysics Data System (ADS)

    Hicks, Nathaniel

    2016-10-01

    A computational study is presented of the behavior of a low temperature, quasi-neutral plasma in a three-dimensional, time-varying electric multipole field. A 3-D particle- in-cell (PIC) plasma code is used to simulate the process. The simulations study the effect of the plasma species' mass difference on the plasma response, with the multipole field frequency being chosen, for example, to interact strongly with light particles but negligibly with heavy ones. The effect of focusing the light species to the center of the multipole structure is examined, with space charge neutralized by the presence of the heavy species. The dependence of plasma density on driving field parameters and geometry (order of multipole, shape of equipotential surfaces) is studied, as well as the behavior of the plasma near gyroresonance in the presence of a background magnetic field. The formation and dependences of the RF plasma sheath are studied, as the sheath responds to variation of the plasma and external field characteristics. The results of the computer modeling study are to inform an initial experimental design and study of the same effects. Supported by NSF/DOE Partnership in Basic Plasma Physics and Engineering Award PHY-1619615.

  8. Analytical transition-matrix treatment of electric multipole polarizabilities of hydrogen-like atoms

    SciTech Connect

    Kharchenko, V.F.

    2015-04-15

    The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the case of the bound system formed by the Coulomb interaction the corresponding inhomogeneous integral equation determining an off-shell scattering function, which consistently describes virtual multiple scattering, can be solved exactly analytically for all electric multipole polarizabilities. Our method allows to reproduce the known Dalgarno–Lewis formula for electric multipole polarizabilities of the hydrogen atom in the ground state and can also be applied to determine the polarizability of the atom in excited bound states. - Highlights: • A new description for electric polarization of hydrogen-like atoms. • Expression for multipole polarizabilities in terms of off-shell scattering functions. • Derivation of integral equation determining the off-shell scattering function. • Rigorous analytic solving the integral equations both for ground and excited states. • Study of contributions of virtual multiple scattering to electric polarizabilities.

  9. A Finite Field Method for Calculating Molecular Polarizability Tensors for Arbitrary Multipole Rank

    PubMed Central

    Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.

    2011-01-01

    A finite field method for calculating spherical tensor molecular polarizability tensors αlm;l′m′ = ∂Δlm/∂ϕl′m′* by numerical derivatives of induced molecular multipole Δlm with respect to gradients of electrostatic potential ϕl′m′* is described for arbitrary multipole ranks l and l′. Inter-conversion formulae for transforming multipole moments and polarizability tensors between spherical and traceless Cartesian tensor conventions are derived. As an example, molecular polarizability tensors up to the hexadecapole-hexadecapole level are calculated for water at the HF, B3LYP, MP2, and CCSD levels. In addition, inter-molecular electrostatic and polarization energies calculated by molecular multipoles and polarizability tensors are compared to ab initio reference values calculated by the Reduced Variation Space (RVS) method for several randomly oriented small molecule dimers separated by a large distance. It is discussed how higher order molecular polarizability tensors can be used as a tool for testing and developing new polarization models for future force fields. PMID:21915883

  10. On the completeness and the linear dependence of the Cartesian multipole series in representing the solution to the Helmholtz equation.

    PubMed

    Liu, Yangfan; Bolton, J Stuart

    2016-08-01

    The (Cartesian) multipole series, i.e., the series comprising monopole, dipoles, quadrupoles, etc., can be used, as an alternative to the spherical or cylindrical wave series, in representing sound fields in a wide range of problems, such as source radiation, sound scattering, etc. The proofs of the completeness of the spherical and cylindrical wave series in these problems are classical results, and it is also generally agreed that the Cartesian multipole series spans the same space as the spherical waves: a rigorous mathematical proof of that statement has, however, not been presented. In the present work, such a proof of the completeness of the Cartesian multipole series, both in two and three dimensions, is given, and the linear dependence relations among different orders of multipoles are discussed, which then allows one to easily extract a basis from the multipole series. In particular, it is concluded that the multipoles comprising the two highest orders in the series form a basis of the whole series, since the multipoles of all the lower source orders can be expressed as a linear combination of that basis.

  11. How Fast Is Fast?

    ERIC Educational Resources Information Center

    Korn, Abe

    1994-01-01

    Presents an activity that enables students to answer for themselves the question of how fast a body must travel before the nonrelativistic expression must be replaced with the correct relativistic expression by deciding on the accuracy required in describing the kinetic energy of a body. (ZWH)

  12. On the evaluation of molecular dipole moments from multipole refinement of X-ray diffraction data

    NASA Astrophysics Data System (ADS)

    Abramov, Yu. A.; Volkov, A. V.; Coppens, P.

    1999-09-01

    Lack of physical constraints in the purely mathematical multipole refinement model can lead to basis set overlap errors in the evaluation of static molecular properties from X-ray diffraction data. For the molecular dipole moment, the error is large for several of the crystals tested in this study: DL-histidine, DL-proline, p-nitroaniline and p-amino- p'-nitrobiphenyl. Two restricted models are tested. In the first, atomic charges are constrained at κ-refinement values, while in the second κ'-values based on multipole refinements of theoretical ab-initio structure factors are used to reduce the flexibility of the model. Both models provide a more localized description of the pseudo atoms compared with an unrestricted refinement, but the κ'-restricted model gives a more consistent representation of the molecular dipole moments and superior agreement with the theoretical deformation density for DL-histidine.

  13. Method of reducing multipole content in a conductor assembly during manufacture

    SciTech Connect

    Meinke, Rainer

    2013-08-20

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  14. Method of reducing multipole content in a conductor assembly during manufacture

    SciTech Connect

    Meinke, Rainer

    2016-05-24

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  15. Influence of Magnet Multipole Field Components on Beam Dynamics in the JLEIC Ion Collider Ring

    SciTech Connect

    Wei, Guohui; Morozov, Vasiliy; Lin, Fanglei; Zhang, Yuhong; Pilat, Fulvia C.; Wang, Min-Huey

    2016-05-01

    To get a luminosity level of a few 1033 cm-2ses₋1 at all design points of the Jefferson Lab Electron Ion Collider (JLEIC) project, small β* values in both horizontal and vertical planes are necessary at the Interaction Point (IP) in the ion collider ring. This also means large β in the final focus area, chromaticity correction sections, etc. which sets a constraint on the field quality of magnets in large beta areas, in order to ensure a large enough dynamic aperture (DA). In this context, limiting multipole field components of magnets are surveyed to find a possible compromise between the requirements and what can be realistically achieved by a magnet manufacturer. This paper describes that work. Moreover, non-linear field dedicated correctors are also studied to provide semi-local corrections of specific multipole field components.

  16. Experimental results of the variable speed, direct drive multipole synchronous wind turbine TWT1650

    NASA Astrophysics Data System (ADS)

    Torres, Eduardo; Garcia-Sanz, Mario

    2004-04-01

    This article presents details of the new variable speed multipole large wind turbine TWT1650 designed by the M. Torres group and summarizes some experimental results of the control system. After several years of multidisciplinary research the first prototype TWT1650 began to work at Cabanillas Wind Farm (Spain) in August 2001. Since then a large number of operational data have been collected and used to improve the behaviour of the machine. The design and controller tuning have been accomplished using advanced QFT (quantitative feedback theory) robust control strategies and have been optimized based on analysis of that information. This article introduces the main advantages of the multipole system and shows and evaluates some of the most representative experimental results under extreme wind conditions. Copyright

  17. Method of reducing multipole content in a conductor assembly during manufacture

    DOEpatents

    Meinke, Rainer

    2011-08-09

    A method for manufacture of a conductor assembly. The assembly is of the type which, when conducting current, generates a magnetic field or in which, in the presence of a changing magnetic field, a voltage is induced. In an example embodiment one or more first coil rows are formed. The assembly has multiple coil rows about an axis with outer coil rows formed about inner coil rows. A determination is made of deviations from specifications associated with the formed one or more first coil rows. One or more deviations correspond to a magnitude of a multipole field component which departs from a field specification. Based on the deviations, one or more wiring patterns are generated for one or more second coil rows to be formed about the one or more first coil rows. The one or more second coil rows are formed in the assembly. The magnitude of each multipole field component that departs from the field specification is offset.

  18. A multipole accelerated desingularized method for computing nonlinear wave forces on bodies

    SciTech Connect

    Scorpio, S.M.; Beck, R.F.

    1996-12-31

    Nonlinear wave forces on offshore structures are investigated. The fluid motion is computed using an Euler-Lagrange time domain approach. Nonlinear free surface boundary conditions are stepped forward in time using an accurate and stable integration technique. The field equation with mixed boundary conditions that result at each time step are solved at N nodes using a desingularized boundary integral method with multipole acceleration. Multipole accelerated solutions require O(N) computational effort and computer storage while conventional solvers require O(N{sup 2}) effort and storage for an iterative solution and O(N{sup 3}) effort for direct inversion of the influence matrix. These methods are applied to the three dimensional problem of wave diffraction by a vertical cylinder.

  19. Point charge representation of multicenter multipole moments in calculation of electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1993-01-01

    Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

  20. Rapid modelling of the redshift-space power spectrum multipoles for a masked density field

    NASA Astrophysics Data System (ADS)

    Wilson, M. J.; Peacock, J. A.; Taylor, A. N.; de la Torre, S.

    2017-01-01

    In this work, we reformulate the forward modelling of the redshift-space power spectrum multipole moments for a masked density field, as encountered in galaxy redshift surveys. Exploiting the symmetries of the redshift-space correlation function, we provide a masked-field generalization of the Hankel transform relation between the multipole moments in real and Fourier space. Using this result, we detail how a likelihood analysis requiring computation for a broad range of desired P(k) models may be executed 103-104 times faster than with other common approaches, together with significant gains in spectral resolution. We present a concrete application to the complex angular geometry of the VIMOS Public Extragalactic Redshift Survey PDR-1 release and discuss the validity of this technique for finite-angle surveys.

  1. From geodesics of the multipole solutions to the perturbed Kepler problem

    SciTech Connect

    Hernandez-Pastora, J. L.; Ospino, J.

    2010-11-15

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 2{sup 4}-pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  2. From geodesics of the multipole solutions to the perturbed Kepler problem

    NASA Astrophysics Data System (ADS)

    Hernández-Pastora, J. L.; Ospino, J.

    2010-11-01

    A static and axisymmetric solution of the Einstein vacuum equations with a finite number of relativistic multipole moments (RMM) is written in multipole symmetry adapted (MSA) coordinates up to certain order of approximation, and the structure of its metric components is explicitly shown. From the equation of equatorial geodesics, we obtain the Binet equation for the orbits and it allows us to determine the gravitational potential that leads to the equivalent classical orbital equations of the perturbed Kepler problem. The relativistic corrections to Keplerian motion are provided by the different contributions of the RMM of the source starting from the monopole (Schwarzschild correction). In particular, the perihelion precession of the orbit is calculated in terms of the quadrupole and 24-pole moments. Since the MSA coordinates generalize the Schwarzschild coordinates, the result obtained allows measurement of the relevance of the quadrupole moment in the first order correction to the perihelion frequency-shift.

  3. Role of higher-multipole deformations in exotic {sup 14}C cluster radioactivity

    SciTech Connect

    Sawhney, Gudveen; Sharma, Manoj K.; Gupta, Raj K.

    2011-06-15

    We have studied nine cases of spontaneous emission of {sup 14}C clusters in the ground-state decays of the same number of parent nuclei from the trans-lead region, specifically from {sup 221}Fr to {sup 226}Th, using the preformed cluster model (PCM) of Gupta and collaborators, with choices of spherical, quadrupole deformation ({beta}{sub 2}) alone, and higher-multipole deformations ({beta}{sub 2}, {beta}{sub 3}, {beta}{sub 4}) with cold ''compact'' orientations {theta}{sup c} of decay products. The calculated {sup 14}C cluster decay half-life times are found to be in nice agreement with experimental data only for the case of higher-multipole deformations ({beta}{sub 2}-{beta}{sub 4}) and {theta}{sup c} orientations of cold elongated configurations. In other words, compared to our earlier study of clusters heavier than {sup 14}C, where the inclusion of {beta}{sub 2} alone, with ''optimum'' orientations, was found to be enough to give the best comparison with data, here for {sup 14}C cluster decay the inclusion of higher-multipole deformations (up to hexadecapole), together with {theta}{sup c} orientations, is found to be essential on the basis of the PCM. Interestingly, whereas both the penetration probability and assault frequency work simply as scaling factors, the preformation probability is strongly influenced by the order of multipole deformations and orientations of nuclei. The possible role of Q value and angular-momentum effects are also considered in reference to {sup 14}C cluster radioactivity.

  4. Static multipole polarisabilities and second-order Stark shift in francium.

    PubMed

    Khan, F; Khandelwal, G S; Wilson, J W

    1988-01-01

    The multipole polarisability of the ground state of francium is calculated by utilising both the variational technique of Davison and the quantum defect theory underlying the Bates-Damgaard method. This approach is also shown to yield reasonable results for other alkali atoms. Second-order Stark shift for the ground state of francium is presented as a function of field strength for possible future experimental comparison.

  5. Static multipole polarisabilities and second-order Stark shift in francium

    NASA Technical Reports Server (NTRS)

    Khan, F.; Khandelwal, G. S.; Wilson, J. W.

    1988-01-01

    The multipole polarizability of the ground state of francium is calculated by utilizing both the variational technique of Davison and the quantum defect theory underlying the Bates-Damgaard method. This approach is also shown to yield reasonable results for other alkali atoms. Second-order Stark shift for the ground state of francium is presented as a function of field strength for possible future experimental comparison.

  6. The Polarizable Atomic Multipole-based AMOEBA Force Field for Proteins

    PubMed Central

    Shi, Yue; Xia, Zhen; Zhang, Jiajing; Best, Robert; Wu, Chuanjie; Ponder, Jay W.; Ren, Pengyu

    2013-01-01

    Development of the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Simulation) force field for proteins is presented. The current version (AMOEBA-2013) utilizes permanent electrostatic multipole moments through the quadrupole at each atom, and explicitly treats polarization effects in various chemical and physical environments. The atomic multipole electrostatic parameters for each amino acid residue type are derived from high-level gas phase quantum mechanical calculations via a consistent and extensible protocol. Molecular polarizability is modeled via a Thole-style damped interactive induction model based upon distributed atomic polarizabilities. Inter- and intramolecular polarization is treated in a consistent fashion via the Thole model. The intramolecular polarization model ensures transferability of electrostatic parameters among different conformations, as demonstrated by the agreement between QM and AMOEBA electrostatic potentials, and dipole moments of dipeptides. The backbone and side chain torsional parameters were determined by comparing to gas-phase QM (RI-TRIM MP2/CBS) conformational energies of dipeptides and to statistical distributions from the Protein Data Bank. Molecular dynamics simulations are reported for short peptides in explicit water to examine their conformational properties in solution. Overall the calculated conformational free energies and J-coupling constants are consistent with PDB statistics and experimental NMR results, respectively. In addition, the experimental crystal structures of a number of proteins are well maintained during molecular dynamics (MD) simulation. While further calculations are necessary to fully validate the force field, initial results suggest the AMOEBA polarizable multipole force field is able to describe the structure and energetics of peptides and proteins, in both gas-phase and solution environments. PMID:24163642

  7. Can residuals of the solar system foreground explain low multipole anomalies of the CMB?

    SciTech Connect

    Hansen, M.; Kim, J.; Frejsel, A.M.; Ramazanov, S.; Naselsky, P.; Zhao, W.; Burigana, C. E-mail: jkim@nbi.dk E-mail: sabir_ra@nbi.dk E-mail: wzhao7@nbi.ku.dk

    2012-10-01

    The low multipole anomalies of the Cosmic Microwave Background has received much attention during the last few years. It is still not ascertained whether these anomalies are indeed primordial or the result of systematics or foregrounds. An example of a foreground, which could generate some non-Gaussian and statistically anisotropic features at low multipole range, is the very symmetric Kuiper Belt in the outer solar system. In this paper, expanding upon the methods presented in [1], we investigate the contributions from the Kuiper Belt objects (KBO) to the WMAP ILC 7 map, whereby we can minimize the contrast in power between even and odd multipoles in the CMB, discussed in [2,3]. We submit our KBO de-correlated CMB signal to several tests, to analyze its validity, and find that incorporation of the KBO emission can decrease the quadrupole-octupole alignment and parity asymmetry problems, provided that the KBO signals has a non-cosmological dipole modulation, associated with the statistical anisotropy of the ILC 7 map. Additionally, we show that the amplitude of the dipole modulation, within a 2σ interval, is in agreement with the corresponding amplitudes, discussed in [4].

  8. From Mie to Fresnel through effective medium approximation with multipole contributions

    NASA Astrophysics Data System (ADS)

    Malasi, Abhinav; Kalyanaraman, Ramki; Garcia, Hernando

    2014-06-01

    The Mie theory gives the exact solution to scattering from spherical particles while the Fresnel theory provides the solution to optical behavior of multilayer thin film structures. Often, the bridge between the two theories to explain the behavior of materials such as nanoparticles in a host dielectric matrix, is done by effective medium approximation (EMA) models which exclusively rely on the dipolar response of the scattering objects. Here, we present a way to capture multipole effects using EMA. The effective complex dielectric function of the composite is derived using the Clausius-Mossotti relation and the multipole coefficients of the approximate Mie theory. The optical density (OD) of the dielectric slab is then calculated using the Fresnel approach. We have applied the resulting equation to predict the particle size dependent dipole and quadrupole behavior for spherical Ag nanoparticles embedded in glass matrix. This dielectric function contains the relevant properties of EMA and at the same time predicts the multipole contributions present in the single particle Mie model.

  9. Cyclic Variations of Near-Earth Conditions and Solar Magnetic Multipole Fields

    NASA Astrophysics Data System (ADS)

    Kim, B.; Lee, J.; Oh, S.; Yi, Y.

    2014-12-01

    We have investigated the cyclic variations of the magnetic multipole components of solar fields in comparison with various indices for the solar, interplanetary, and geomagnetic activities measured from 1976 to 2012 (from Solar Cycle 21 to the early phase of Cycle 24). The magnetic multipole components are calculated using the synoptic magnetic field data and the potential field source surface (PFSS) model of the Wilcox Solar Observatory (WSO). While most solar activity indices such as sunspot number, total solar irradiance, 10.7 cm radio flux, and solar flare occurrence rate are highly correlated with the flux of magnetic quadrupole component, the solar wind dynamic pressure and the geomagnetic activity index, AE, are rather correlated with the dipole and higher-order pole components, respectively. The cyclic variation of the dipole components is out of phase with the solar sunspot cycle and that of the quadrupole component is in phase. It is therefore argued that the temporal correlations of the activity indices with the individual multipole components as found in this study may clarify why some of the activity indices are seemingly out of phase with the sunspot cycle.

  10. Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

    PubMed Central

    2015-01-01

    The charge distribution of halogen atoms on organochlorine compounds can be highly anisotropic and even display a so-called σ-hole, which leads to strong halogen bonds with electron donors. In this paper, we have systematically investigated a series of chloromethanes with one to four chloro substituents using a polarizable multipole-based molecular mechanics model. The atomic multipoles accurately reproduced the ab initio electrostatic potential around chloromethanes, including CCl4, which has a prominent σ-hole on the Cl atom. The van der Waals parameters for Cl were fitted to the experimental density and heat of vaporization. The calculated hydration free energy, solvent reaction fields, and interaction energies of several homo- and heterodimer of chloromethanes are in good agreement with experimental and ab initio data. This study suggests that sophisticated electrostatic models, such as polarizable atomic multipoles, are needed for accurate description of electrostatics in organochlorine compounds and halogen bonds, although further improvement is necessary for better transferability. PMID:24484473

  11. New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

    NASA Astrophysics Data System (ADS)

    Sagui, Celeste

    2006-03-01

    An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

  12. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system.

    PubMed

    Fukuda, Ikuo

    2013-11-07

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  13. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

    NASA Astrophysics Data System (ADS)

    Fukuda, Ikuo

    2013-11-01

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  14. Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

    SciTech Connect

    Fukuda, Ikuo

    2013-11-07

    The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

  15. A Dialogue of Multipoles: Matched Asymptotic Expansion for Caged Black Holes

    NASA Astrophysics Data System (ADS)

    Gorbonos, Dan; Kol, Barak

    2004-06-01

    No analytic solution is known to date for a black hole in a compact dimension. We develop an analytic perturbation theory where the small parameter is the size of the black hole relative to the size of the compact dimension. We set up a general procedure for an arbitrary order in the perturbation series based on an asymptotic matched expansion between two coordinate patches: the near horizon zone and the asymptotic zone. The procedure is ordinary perturbation expansion in each zone, where additionally some boundary data comes from the other zone, and so the procedure alternates between the zones. It can be viewed as a dialogue of multipoles where the black hole changes its shape (mass multipoles) in response to the field (multipoles) created by its periodic ``mirrors'', and that in turn changes its field and so on. We present the leading correction to the full metric including the first correction to the area-temperature relation, the leading term for black hole eccentricity and the ``Archimedes effect''. The next order corrections will appear in a sequel. On the way we determine independently the static perturbations of the Schwarzschild black hole in dimension d geq 5, where the system of equations can be reduced to ``a master equation'' — a single ordinary differential equation. The solutions are hypergeometric functions which in some cases reduce to polynomials.

  16. Bashful ballerina unveiled: Multipole analysis of the coronal magnetic field

    NASA Astrophysics Data System (ADS)

    Virtanen, I.; Mursula, K.

    2012-12-01

    Heliospheric current sheet (HCS) is the continuum of the coronal magnetic equator, dividing the heliospheric magnetic field (HMF) into two sectors (polarities). Because of its wavy structure, the HCS is often called the ballerina skirt. Several studies have proven that the HCS is southward shifted during about three years in the solar declining phase. This persistent phenomenon, called the bashful ballerina, has been verified by geomagnetic indices since 1930s, by OMNI data base since 1960s, by the WSO PFSS model since mid-1970s and by the Ulysses probe measurements during the fast latitude scans in 1994-1995 and 2007. We study here the Wilcox Solar Observatory measurements of the photospheric magnetic field and the PFSS extrapolation of the coronal magnetic field. We show that the quadrupole moment of the photospheric magnetic field, which is important for the HCS asymmetry (bashful ballerina), mainly arises from the difference between northern and southern polar field strengths. According to the WSO data the minimum time quadrupole is mainly due to the difference between the highest northern and southern latitude bins. Related studies imply that the southward shift of the HCS is related to the delayed development of southern coronal holes. We also discuss the suggested connection of the HCS asymmetry to sunspot hemispheric asymmetry.

  17. An improved multipole approximation for self-gravity and its importance for core-collapse supernova simulations

    SciTech Connect

    Couch, Sean M.; Graziani, Carlo; Flocke, Norbert

    2013-12-01

    Self-gravity computation by multipole expansion is a common approach in problems such as core-collapse and Type Ia supernovae, where single large condensations of mass must be treated. The standard formulation of multipole self-gravity in arbitrary coordinate systems suffers from two significant sources of error, which we correct in the formulation presented in this article. The first source of error is due to the numerical approximation that effectively places grid cell mass at the central point of the cell, then computes the gravitational potential at that point, resulting in a convergence failure of the multipole expansion. We describe a new scheme that avoids this problem by computing gravitational potential at cell faces. The second source of error is due to sub-optimal choice of location for the expansion center, which results in angular power at high multipole l values in the gravitational field, requiring a high—and expensive—value of multipole cutoff l {sub max}. By introducing a global measure of angular power in the gravitational field, we show that the optimal coordinate for the expansion is the square-density-weighted mean location. We subject our new multipole self-gravity algorithm, implemented in the FLASH simulation framework, to two rigorous test problems: MacLaurin spheroids for which exact analytic solutions are known, and core-collapse supernovae. We show that key observables of the core-collapse simulations, particularly shock expansion, proto-neutron star motion, and momentum conservation, are extremely sensitive to the accuracy of the multipole gravity, and the accuracy of their computation is greatly improved by our reformulated solver.

  18. An Improved Multipole Approximation for Self-gravity and Its Importance for Core-collapse Supernova Simulations

    NASA Astrophysics Data System (ADS)

    Couch, Sean M.; Graziani, Carlo; Flocke, Norbert

    2013-12-01

    Self-gravity computation by multipole expansion is a common approach in problems such as core-collapse and Type Ia supernovae, where single large condensations of mass must be treated. The standard formulation of multipole self-gravity in arbitrary coordinate systems suffers from two significant sources of error, which we correct in the formulation presented in this article. The first source of error is due to the numerical approximation that effectively places grid cell mass at the central point of the cell, then computes the gravitational potential at that point, resulting in a convergence failure of the multipole expansion. We describe a new scheme that avoids this problem by computing gravitational potential at cell faces. The second source of error is due to sub-optimal choice of location for the expansion center, which results in angular power at high multipole l values in the gravitational field, requiring a high—and expensive—value of multipole cutoff l max. By introducing a global measure of angular power in the gravitational field, we show that the optimal coordinate for the expansion is the square-density-weighted mean location. We subject our new multipole self-gravity algorithm, implemented in the FLASH simulation framework, to two rigorous test problems: MacLaurin spheroids for which exact analytic solutions are known, and core-collapse supernovae. We show that key observables of the core-collapse simulations, particularly shock expansion, proto-neutron star motion, and momentum conservation, are extremely sensitive to the accuracy of the multipole gravity, and the accuracy of their computation is greatly improved by our reformulated solver.

  19. Leakage of power from dipole to higher multipoles due to non-symmetric beam shape of the CMB missions

    SciTech Connect

    Das, Santanu; Souradeep, Tarun E-mail: tarun@iucaa.ernet.in

    2015-05-01

    A number of studies of WMAP and Planck claimed the low multipole (specially quadrupole) power deficiency in CMB power spectrum. Anomaly in the orientations of the low multipoles have also been claimed. There is a possibility that the power deficiency at low multipoles may not be of primordial origin and is only an observation artifact coming from the scan procedure adapted in the WMAP or Planck satellites. Therefore, it is always important to investigate all the observational artifacts that can mimic them. The CMB dipole which is much higher than the quadrupole can leak to the higher multipoles due to the non-symmetric beam shape of the WMAP or Planck. We observe that a non-negligible amount of power from the dipole can get transferred to the quadrupole and the higher multipoles due to the non-symmetric beam shapes and contaminate the observed measurements. The orientation of the quadrupole generated by this power transfer is surprisingly very close to the quadrupole observed from the WMAP and Planck maps. However, our analysis shows that the orientation of the quadrupole can not be explained using only the dipole power leakage. In this paper we calculate the amount of quadrupole power leakage for different WMAP bands. For Planck we present the results in terms of upper limits on asymmetric beam parameters that can lead to significant amount of power leakage.

  20. Neptunium multipoles and resonant x-ray Bragg diffraction by neptunium dioxide (NpO2).

    PubMed

    Lovesey, S W; Detlefs, C; Rodríguez-Fernández, A

    2012-06-27

    The low-temperature ordered state of neptunium dioxide (NpO(2)) remains enigmatic. After decades of experimental and theoretical efforts, long-range order of a time-odd (magnetic) high-order atomic multipole moment is now generally considered to be the fundamental order parameter, the most likely candidate being a magnetic triakontadipole (rank 5). To date, however, direct experimental observation of the primary order parameter remains outstanding. In the light of new experimental findings, we re-examine the effect of crystal symmetry on the atomic multipoles and the resulting x-ray resonant scattering signature. Our simulations use the crystallographic point group ̅3m (D(3d)), because corresponding magnetic groups ̅3m', ̅3'm', and ̅3'm are shown by us to be at odds with a wealth of experimental results. In addition to the previously observed (secondary) quadrupole order, we derive expressions for higher-order multipoles that might be observed in future experiments. In particular, magnetic octupole moments are predicted to contribute to Np M(2,3) and L(2,3) resonant scattering via E2–E2 events. The Lorentzian-squared lineshape observed at the M(4) resonance is shown to be the result of the anisotropy of the 3p(3/2) core levels. Quantitative comparison of our calculations to the measured data yields a core–hole width Γ = 2.60(7) eV and a core-state exchange energy [absolute value]ε(1/2)[absolute value] = 0.76(2) eV.

  1. Neptunium multipoles and resonant x-ray Bragg diffraction by neptunium dioxide (NpO2)

    NASA Astrophysics Data System (ADS)

    Lovesey, S. W.; Detlefs, C.; Rodríguez-Fernández, A.

    2012-06-01

    The low-temperature ordered state of neptunium dioxide (NpO2) remains enigmatic. After decades of experimental and theoretical efforts, long-range order of a time-odd (magnetic) high-order atomic multipole moment is now generally considered to be the fundamental order parameter, the most likely candidate being a magnetic triakontadipole (rank 5). To date, however, direct experimental observation of the primary order parameter remains outstanding. In the light of new experimental findings, we re-examine the effect of crystal symmetry on the atomic multipoles and the resulting x-ray resonant scattering signature. Our simulations use the crystallographic point group \\bar {3}m (D3d), because corresponding magnetic groups \\bar {3}{m}^{\\prime}, {\\bar {3}}^{\\prime}{m}^{\\prime} and {\\bar {3}}^{\\prime}m are shown by us to be at odds with a wealth of experimental results. In addition to the previously observed (secondary) quadrupole order, we derive expressions for higher-order multipoles that might be observed in future experiments. In particular, magnetic octupole moments are predicted to contribute to Np M2,3 and L2,3 resonant scattering via E2-E2 events. The Lorentzian-squared lineshape observed at the M4 resonance is shown to be the result of the anisotropy of the 3p3/2 core levels. Quantitative comparison of our calculations to the measured data yields a core-hole width Γ = 2.60(7) eV and a core-state exchange energy \\vert \\varepsilon (\\frac{1}{2})\\vert =0.7 6(2) eV.

  2. Report of the SSC workshop on distributed multipole correction coils. Task force report

    SciTech Connect

    Sah, R.

    1988-01-01

    The SSC Workshop on Distributed Multipole Correction Coils was held at Brookhaven National Laboratory on October 13 and 14, 1987. This Workshop was organized by the SSC Central Design Group, and its purpose was to discuss the present status of specifications, designs, and R&D plans for distributed, actively-powered multipole correction coils for the SSC. The Workshop was organized into four consecutive sessions to discuss the following topics: requirements for distributed correction coils, distributed connection coil designs, materials issues, and plans for future R&D. The following conclusions were drawn from the workshop: Accelerator physics considerations indicate that distributed multipole correction coils represent a feasible and flexible method to correct magnetic field errors in the SSC. Considerable progress has been made by Brookhaven National Laboratory in collaboration with industry to develop a possible fabrication technique for distributed correction coils. This technique consists of imbedding superconducting wire in a flexible plastic substrate. Its feasibility for the SSC still needs to be demonstrated. BNL has presented a preliminary plan for the necessary R&D. A successful technique has been developed to manufacture distributed correction coils for HERA. The coil performance is excellent. As yet, no plan has been proposed to study this type of correction coil for the SSC. The results from an experiment to study radiation damage to organic materials, although still preliminary, am providing guidance in selecting the most radiation resistant materials to use in correction coils. The test samples in this experiment were subjected to much larger radiation doses than expected at the SSC. Considerable information on radiation damage is available in the literature.

  3. Discrete multipole dark solitons in saturable nonlinearity media with parity-time symmetric lattices

    NASA Astrophysics Data System (ADS)

    Shi, Zhiwei; Xue, Jing; Xing, Zhu; Li, Yang; Li, Huagang

    2017-02-01

    We investigate numerically the existence and stability of discrete multipole dark solitons in saturable nonlinearity media with parity-time (PT) symmetric lattices. The dipole and triple solitons share the same existence domain associated with the propagation constant, gain-loss coefficient and the degree of saturable nonlinearity. However, the solitons stably propagate in a different area of the aforementioned three parameters. The beam power monotonously increases with the increase of propagation constant and the saturable degree, but gently decreases with the gain-loss coefficient. Moreover, the power of the triple solitons is higher than that of dipole solitons under the same conditions.

  4. Method based on bioinspired sample improves autofocusing performances

    NASA Astrophysics Data System (ADS)

    Cao, Jie; Cheng, Yang; Wang, Peng; Peng, Yuxin; Zhang, Kaiyu; Wu, Leina; Xia, Wenze; Yu, Haoyong

    2016-10-01

    In order to solve the issue between fast autofocusing speed and high volume data processing, we propose a bioinspired sampling method based on a retina-like structure. We develop retina-like models and analyze the division of sampling structure. The optimal retina-like sample is obtained by analyzing two key parameters (sectors and radius of blind area) of the retina-like structure through experiments. Under the typical autofocus functions, including Vollath-4, Laplacian, Tenengrad, spatial frequency, and sum-modified-Laplacian (SML), we carry out comparative experiments of computation time based on the retina-like sample and a traditional uniform sample. The results show that the retina-like sample is suitable for those autofocus functions. Based on the autofocus function of SML, the average time of uniform sample decreases from 3.5 to 2.1 s for the retina-like sample.

  5. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics.

    PubMed

    Pyzer-Knapp, Edward O; Thompson, Hugh P G; Day, Graeme M

    2016-08-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

  6. Real-space quadrature: A convenient, efficient representation for multipole expansions

    SciTech Connect

    Rogers, David M.

    2015-02-21

    Multipoles are central to the theory and modeling of polarizable and nonpolarizable molecular electrostatics. This has made a representation in terms of point charges a highly sought after goal, since rotation of multipoles is a bottleneck in molecular dynamics implementations. All known point charge representations are orders of magnitude less efficient than spherical harmonics due to either using too many fixed charge locations or due to nonlinear fitting of fewer charge locations. We present the first complete solution to this problem—completely replacing spherical harmonic basis functions by a dramatically simpler set of weights associated to fixed, discrete points on a sphere. This representation is shown to be space optimal. It reduces the spherical harmonic decomposition of Poisson’s operator to pairwise summations over the point set. As a corollary, we also shows exact quadrature-based formulas for contraction over trace-free supersymmetric 3D tensors. Moreover, multiplication of spherical harmonic basis functions translates to a direct product in this representation.

  7. Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning.

    PubMed

    Handley, Chris M; Popelier, Paul L A

    2009-06-09

    It is widely accepted that correctly accounting for polarization within simulations involving water is critical if the structural, dynamic, and thermodynamic properties of such systems are to be accurately reproduced. We propose a novel potential for the water dimer, trimer, tetramer, pentamer, and hexamer that includes polarization explicitly, for use in molecular dynamics simulations. Using thousands of dimer, trimer, tetramer, pentamer, and hexamer clusters sampled from a molecular dynamics simulation lacking polarization, we train (artificial) neural networks (NNs) to predict the atomic multipole moments of a central water molecule. The input of the neural nets consists solely of the coordinates of the water molecules surrounding the central water. The multipole moments are calculated by the atomic partitioning defined by quantum chemical topology (QCT). This method gives a dynamic multipolar representation of the water electron density without explicit polarizabilities. Instead, the required knowledge is stored in the neural net. Furthermore, there is no need to perform iterative calculations to self-consistency during the simulation nor is there a need include damping terms in order to avoid a polarization catastrophe.

  8. A simple force-motion relation for migrating cells revealed by multipole analysis of traction stress.

    PubMed

    Tanimoto, Hirokazu; Sano, Masaki

    2014-01-07

    For biophysical understanding of cell motility, the relationship between mechanical force and cell migration must be uncovered, but it remains elusive. Since cells migrate at small scale in dissipative circumstances, the inertia force is negligible and all forces should cancel out. This implies that one must quantify the spatial pattern of the force instead of just the summation to elucidate the force-motion relation. Here, we introduced multipole analysis to quantify the traction stress dynamics of migrating cells. We measured the traction stress of Dictyostelium discoideum cells and investigated the lowest two moments, the force dipole and quadrupole moments, which reflect rotational and front-rear asymmetries of the stress field. We derived a simple force-motion relation in which cells migrate along the force dipole axis with a direction determined by the force quadrupole. Furthermore, as a complementary approach, we also investigated fine structures in the stress field that show front-rear asymmetric kinetics consistent with the multipole analysis. The tight force-motion relation enables us to predict cell migration only from the traction stress patterns.

  9. BOOK REVIEW: Multipole Theory in Electromagnetism: Classical, Quantum and Symmetry Aspects, with Applications

    NASA Astrophysics Data System (ADS)

    Sihvola, Ari

    2005-03-01

    `Good reasons must, of force, give place to better', observes Brutus to Cassius, according to William Shakespeare in Julius Caesar. Roger Raab and Owen de Lange seem to agree, as they cite this sentence in the concluding chapter of their new book on the importance of exact multipole analysis in macroscopic electromagnetics. Very true and essential to remember in our daily research work. The two scientists from the University of Natal in Pietermaritzburg, South Africa (presently University of KwaZulu-Natal) have been working for a very long time on the accurate description of electric and magnetic response of matter and have published much of their findings in various physics journals. The present book gives us a clear and coherent exposition of many of these results. The important message of Raab and de Lange is that in the macroscopic description of matter, a correct balance between the various orders of electric and magnetic multipole terms has to be respected. If the inclusion of magnetic dipole terms is not complemented with electric quadrupoles, there is a risk of losing the translational invariance of certain important quantities. This means that the values of these quantities depend on the choice of the origin! `It canÂ't be Nature, for it is not sense' is another of the apt literary citations in the book. Often monographs written by researchers look like they have been produced using a cut-and-paste technique; earlier published articles are included in the same book but, unfortunately, too little additional effort is expended into moulding the totality into a unified story. This is not the case with Raab and de Lange. The structure and the text flow of the book serve perfectly its important message. After the obligatory introduction of material response to electromagnetic fields, constitutive relations, basic quantum theory and spacetime properties, a chapter follows with transmission and scattering effects where everything seems to work well with the `old

  10. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    NASA Astrophysics Data System (ADS)

    Gniewek, Piotr; Jeziorski, Bogumił

    2015-10-01

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula Jsurf[Φ], the volume-integral formula of the symmetry-adapted perturbation theory JSAPT[Φ], and a variational volume-integral formula Jvar[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j0 in the large-R asymptotic series J(R) = 2e-R-1R(j0 + j1R-1 + j2R-2 + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the Jvar[Φ], Jsurf[Φ], and JSAPT[Φ] formulas are used, respectively. Additionally, we observe that also the higher jk coefficients are predicted correctly when the multipole expansion is used in the Jvar[Φ] and Jsurf[Φ] formulas. The symmetry adapted perturbation theory formula JSAPT[Φ] predicts correctly only the first two coefficients, j0 and j1, gives a wrong value of j2, and diverges for higher jn. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  11. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Werner, Hans-Joachim

    2016-11-01

    The accuracy of multipole approximations for distant pair energies in local second-order Møller-Plesset perturbation theory (LMP2) as introduced by Hetzer et al. [Chem. Phys. Lett. 290, 143 (1998)] is investigated for three chemical reactions involving molecules with up to 92 atoms. Various iterative and non-iterative approaches are compared, using different energy thresholds for distant pair selection. It is demonstrated that the simple non-iterative dipole-dipole approximation, which has been used in several recent pair natural orbitals (PNO)-LMP2 and PNO-LCCSD (local coupled-cluster with singles and doubles) methods, may underestimate the distant pair energies by up to 50% and can lead to significant errors in relative energies, unless very tight thresholds are used. The accuracy can be much improved by including higher multipole orders and by optimizing the distant pair amplitudes iteratively along with all other amplitudes. A new approach is presented in which very small special PNO domains for distant pairs are used in the iterative approach. This reduces the number of distant pair amplitudes by 3 orders of magnitude and keeps the additional computational effort for the iterative optimization of distant pair amplitudes minimal.

  12. Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.

    PubMed

    Werner, Hans-Joachim

    2016-11-28

    The accuracy of multipole approximations for distant pair energies in local second-order Møller-Plesset perturbation theory (LMP2) as introduced by Hetzer et al. [Chem. Phys. Lett. 290, 143 (1998)] is investigated for three chemical reactions involving molecules with up to 92 atoms. Various iterative and non-iterative approaches are compared, using different energy thresholds for distant pair selection. It is demonstrated that the simple non-iterative dipole-dipole approximation, which has been used in several recent pair natural orbitals (PNO)-LMP2 and PNO-LCCSD (local coupled-cluster with singles and doubles) methods, may underestimate the distant pair energies by up to 50% and can lead to significant errors in relative energies, unless very tight thresholds are used. The accuracy can be much improved by including higher multipole orders and by optimizing the distant pair amplitudes iteratively along with all other amplitudes. A new approach is presented in which very small special PNO domains for distant pairs are used in the iterative approach. This reduces the number of distant pair amplitudes by 3 orders of magnitude and keeps the additional computational effort for the iterative optimization of distant pair amplitudes minimal.

  13. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    PubMed Central

    Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.

    2016-01-01

    We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370

  14. Multipole and field uniformity tailoring of a 750 MHz rf dipole

    SciTech Connect

    Delayen, Jean R.; Castillo, Alejandro

    2014-12-01

    In recent years great interest has been shown in developing rf structures for beam separation, correction of geometrical degradation on luminosity, and diagnostic applications in both lepton and hadron machines. The rf dipole being a very promising one among all of them. The rf dipole has been tested and proven to have attractive properties that include high shunt impedance, low and balance surface fields, absence of lower order modes and far-spaced higher order modes that simplify their damping scheme. As well as to be a compact and versatile design in a considerable range of frequencies, its fairly simple geometry dependency is suitable both for fabrication and surface treatment. The rf dipole geometry can also be optimized for lowering multipacting risk and multipole tailoring to meet machine specific field uniformity tolerances. In the present work a survey of field uniformities, and multipole contents for a set of 750 MHz rf dipole designs is presented as both a qualitative and quantitative analysis of the inherent flexibility of the structure and its limitations.

  15. Protein simulation using coarse-grained two-bead multipole force field with polarizable water models

    NASA Astrophysics Data System (ADS)

    Li, Min; Zhang, John Z. H.

    2017-02-01

    A recently developed two-bead multipole force field (TMFF) is employed in coarse-grained (CG) molecular dynamics (MD) simulation of proteins in combination with polarizable CG water models, the Martini polarizable water model, and modified big multipole water model. Significant improvement in simulated structures and dynamics of proteins is observed in terms of both the root-mean-square deviations (RMSDs) of the structures and residue root-mean-square fluctuations (RMSFs) from the native ones in the present simulation compared with the simulation result with Martini's non-polarizable water model. Our result shows that TMFF simulation using CG water models gives much stable secondary structures of proteins without the need for adding extra interaction potentials to constrain the secondary structures. Our result also shows that by increasing the MD time step from 2 fs to 6 fs, the RMSD and RMSF results are still in excellent agreement with those from all-atom simulations. The current study demonstrated clearly that the application of TMFF together with a polarizable CG water model significantly improves the accuracy and efficiency for CG simulation of proteins.

  16. Fast electrostatic force calculation on parallel computer clusters

    SciTech Connect

    Kia, Amirali Kim, Daejoong Darve, Eric

    2008-10-01

    The fast multipole method (FMM) and smooth particle mesh Ewald (SPME) are well known fast algorithms to evaluate long range electrostatic interactions in molecular dynamics and other fields. FMM is a multi-scale method which reduces the computation cost by approximating the potential due to a group of particles at a large distance using few multipole functions. This algorithm scales like O(N) for N particles. SPME algorithm is an O(NlnN) method which is based on an interpolation of the Fourier space part of the Ewald sum and evaluating the resulting convolutions using fast Fourier transform (FFT). Those algorithms suffer from relatively poor efficiency on large parallel machines especially for mid-size problems around hundreds of thousands of atoms. A variation of the FMM, called PWA, based on plane wave expansions is presented in this paper. A new parallelization strategy for PWA, which takes advantage of the specific form of this expansion, is described. Its parallel efficiency is compared with SPME through detail time measurements on two different computer clusters.

  17. Recommendation advertising method based on behavior retargeting

    NASA Astrophysics Data System (ADS)

    Zhao, Yao; YIN, Xin-Chun; CHEN, Zhi-Min

    2011-10-01

    Online advertising has become an important business in e-commerce. Ad recommended algorithms are the most critical part in recommendation systems. We propose a recommendation advertising method based on behavior retargeting which can avoid leakage click of advertising due to objective reasons and can observe the changes of the user's interest in time. Experiments show that our new method can have a significant effect and can be further to apply to online system.

  18. Resonant Spectra of Malignant Breast Cancer Tumors Using the Three-Dimensional Electromagnetic Fast Multipole Model. Part 1

    NASA Technical Reports Server (NTRS)

    El-Shenawee, Magda

    2003-01-01

    An intensive numerical study for the resonance scattering of malignant breast cancer tumors is presented. The rigorous three-dimensional electromagnetic model, based on the equivalence theorem, is used to obtain the induced electric and magnetic currents on the breast and tumor surfaces. The results show that a non-spherical malignant tumor can be characterized based its spectra regardless of its orientation, the incident polarization, or the incident or scattered directions. The tumor's spectra depend solely on its physical characteristics (i.e., the shape and the electrical properties), however, their locations are not functions of its burial depth. This work provides a useful guidance to select the appropriate frequency range for the tumor's size.

  19. Fast Reactors

    NASA Astrophysics Data System (ADS)

    Esposito, S.; Pisanti, O.

    The following sections are included: * Elementary Considerations * The Integral Equation to the Neutron Distribution * The Critical Size for a Fast Reactor * Supercritical Reactors * Problems and Exercises

  20. Analysis of optical properties of planar metamaterials by calculating multipole moments of their constituent meta-atoms

    SciTech Connect

    Pavlov, A A; Klimov, Vasilii V; Vladimorova, Yu V; Zadkov, Viktor N

    2013-05-31

    On the basis of calculations of multipole moments of meta-atoms forming a planar metamaterial, a new method is proposed for the quantitative determination of its optical and polarisation properties. The efficiency of the method is demonstrated by the example of a planar metamaterial consisting of H-shaped nanoparticles. (metamaterials)

  1. The Analysis of Likert Scales Using State Multipoles: An Application of Quantum Methods to Behavioral Sciences Data

    ERIC Educational Resources Information Center

    Camparo, James; Camparo, Lorinda B.

    2013-01-01

    Though ubiquitous, Likert scaling's traditional mode of analysis is often unable to uncover all of the valid information in a data set. Here, the authors discuss a solution to this problem based on methodology developed by quantum physicists: the state multipole method. The authors demonstrate the relative ease and value of this method by…

  2. Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    PubMed Central

    Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

    2007-01-01

    The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15 kcal/mol error for

  3. Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

    NASA Astrophysics Data System (ADS)

    Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

    2006-11-01

    The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for

  4. Compensated Multi-Pole Mercury Trapped Ion Frequency Standard and Stability Evaluation of Systematic Effects

    NASA Astrophysics Data System (ADS)

    Burt, E. A.; Taghavi-Larigani, S.; Prestage, J. D.; Tjoelker, R. L.

    2009-04-01

    We have developed a compensated multi-pole Linear Ion Trap Standard (LITS) that eliminates nearly all frequency sensitivity to residual ion number variations. When operated with 199Hg+, this trapped ion clock has recently demonstrated extremely good stability over a 9-month period. The short-term stability has been measured at 5 × 10-14/τ1/2 and an upper limit on long-term fractional frequency deviations of < 2.7 × 10-17/day was measured in comparison to the laser-cooled primary standards and to the post-processed ultra-stable version of TAI known as TTBIPM using GPS carrier phase time transfer. We have also made a first measurement of the Hg+/Hg collision shift and place a limit of +3.8(7.2) × 10-8/Pa on the shift constant.

  5. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: Molecular QED theory

    SciTech Connect

    Salam, A.

    2014-01-28

    Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

  6. Role of multipole moments in electric-field-induced order of dense molecular systems.

    PubMed

    Acebal, Pablo; Carretero, Luis; Blaya, Salvador

    2010-07-12

    A new model is developed to describe the orientational order of dense molecular systems under an applied external electric field as a function of the n-particle distribution functions of a system under no external perturbation. From an approximation of this expression, the effects of several variables on this orientational order, such as the microscopic properties of the oriented molecules (the molecular geometry and multipole moments) and the solvent or matrix properties, are studied. The theoretical predictions show that, for a correct description of the orientational order, quadrupole and octupole moments must be included, as they play an important role in the orientational order achieved, depending on the molecular geometry. Furthermore, to verify the validity of the model, theoretical predictions are compared with experimental results, and show a good concordance.

  7. Exact formulas for multipole moments using Slater-type molecular orbitals

    NASA Technical Reports Server (NTRS)

    Jones, H. W.

    1986-01-01

    A triple infinite sum of formulas expressed as an expansion in Legendre polynomials is generated by use of computer algebra to represent the potential from the midpoint of two Slater-type orbitals; the charge density that determines the potential is given as the product of the two orbitals. An example using 1s orbitals shows that only a few terms are needed to obtain four-figure accuracy. Exact formulas are obtained for multipole moments by means of a careful study of expanded formulas, allowing an 'extrapolation to infinity'. This Loewdin alpha-function approach augmented by using a C matrix to characterize Slater-type orbitals can be readily generalized to all cases.

  8. Multipole expansion of circularly symmetric Bessel beams of arbitrary order for scattering calculations

    NASA Astrophysics Data System (ADS)

    Wang, Jia Jie; Wriedt, Thomas; Mädler, Lutz; Han, Yi Ping; Hartmann, Peter

    2017-03-01

    A rigorous, simple and efficient approach is derived in this paper for multipole expansion of a circularly symmetric Bessel beam. Different from the existing rigorous methods which are based on the plane wave spectrum of a Bessel beam, a straight-forward integral procedure is presented in a traditional way to obtain the analytical expressions of the expansion coefficients, also called beam shape coefficients (BSCs). The convergence and correctness of the BSCs are verified numerically in detail for both on-axis and off-axis cases. The results in this paper are useful in various analytical scattering theories, such as the generalized Lorenz-Mie theory and the Null-field method, when a Bessel beam is considered.

  9. Ultracold neutron accumulation in a superfluid-helium converter with magnetic multipole reflector

    NASA Astrophysics Data System (ADS)

    Zimmer, O.; Golub, R.

    2015-07-01

    We analyze the accumulation of ultracold neutrons (UCNs) in a superfluid-helium converter vessel surrounded by a magnetic multipole reflector. We solved the spin-dependent rate equation, employing formulas valid for adiabatic spin transport of trapped UCNs in mechanical equilibrium. Results for saturation UCN densities are obtained in dependence of order and strength of the multipolar field. The addition of magnetic storage to neutron optical potentials can increase the density and energy of the low-field-seeking UCNs produced and serves to mitigate the effects of wall losses on the source performance. It also can provide a highly polarized sample of UCNs without need to polarize the neutron beam incident on the converter. This work was performed in preparation of the UCN source project SuperSUN at the Institut Laue-Langevin.

  10. Multipole electrodynamic ion trap geometries for microparticle confinement under standard ambient temperature and pressure conditions

    NASA Astrophysics Data System (ADS)

    Mihalcea, Bogdan M.; Giurgiu, Liviu C.; Stan, Cristina; Vişan, Gina T.; Ganciu, Mihai; Filinov, Vladimir; Lapitsky, Dmitry; Deputatova, Lidiya; Syrovatka, Roman

    2016-03-01

    Trapping of microparticles and aerosols is of great interest for physics and chemistry. We report microparticle trapping in case of multipole linear Paul trap geometries, operating under standard ambient temperature and pressure conditions. An 8- and 12-electrode linear trap geometries have been designed and tested with an aim to achieve trapping for larger number of particles and to study microparticle dynamical stability in electrodynamic fields. We report emergence of planar and volume ordered structures of microparticles, depending on the a.c. trapping frequency and particle specific charge ratio. The electric potential within the trap is mapped using the electrolytic tank method. Particle dynamics is simulated using a stochastic Langevin equation. We emphasize extended regions of stable trapping with respect to quadrupole traps, as well as good agreement between experiment and numerical simulations.

  11. Computer-controlled, variable-frequency power supply for driving multipole ion guides

    NASA Astrophysics Data System (ADS)

    Robbins, Matthew D.; Yoon, Oh Kyu; Zuleta, Ignacio; Barbula, Griffin K.; Zare, Richard N.

    2008-03-01

    A high voltage, variable-frequency driver circuit for powering resonant multipole ion guides is presented. Two key features of this design are (1) the use of integrated circuits in the driver stage and (2) the use a stepper motor for tuning a large variable capacitor in the resonant stage. In the present configuration the available frequency range spans a factor of 2. The actual values of the minimum and maximum frequencies depend on the chosen inductor and the capacitance of the ion guide. Feedback allows for stabilized, computer-adjustable rf amplitudes over the range of 5-500V. The rf power supply was characterized over the range of 350-750kHz and evaluated by driving a quadrupole ion guide in an electrospray time-of-flight mass spectrometer.

  12. Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

    1992-01-01

    The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

  13. Oxidation of gallium arsenide in a plasma multipole device. Study of the MOS structures obtained

    NASA Technical Reports Server (NTRS)

    Gourrier, S.; Mircea, A.; Simondet, F.

    1980-01-01

    The oxygen plasma oxidation of GaAs was studied in order to obtain extremely high frequency responses with MOS devices. In the multipole system a homogeneous oxygen plasma of high density can easily be obtained in a large volume. This system is thus convenient for the study of plasma oxidation of GaAs. The electrical properties of the MOS diodes obtained in this way are controlled by interface states, located mostly in the upper half of the band gap where densities in the 10 to the 13th power/(sq cm) (eV) range can be estimated. Despite these interface states the possibility of fabricating MOSFET transistors working mostly in the depletion mode for a higher frequency cut-off still exists.

  14. Dispersion potential between three-bodies with arbitrary electric multipole polarizabilities: molecular QED theory.

    PubMed

    Salam, A

    2014-01-28

    Molecular quantum electrodynamics is used to obtain an expression for the retarded dispersion energy shift between three arbitrarily electrically polarizable atoms or molecules. A generalized Craig-Power Hamiltonian that depends quadratically on the electric displacement field is employed together with third-order diagrammatic perturbation theory. This approach simplifies the calculation relative to the use of the usual multipolar coupling Hamiltonian that is linear in the displacement field. Specific higher multipole non-additive contributions are then extracted. These include dipole-dipole-quadrupole, dipole-quadrupole-quadrupole, and dipole-dipole-octupole potentials valid for oriented and isotropic species with arbitrary separation distances between particles, extending recent work in which these energy shifts were given for equilateral triangle and collinear geometries. Near-zone limiting forms are found to agree with earlier works in which static inter-particle couplings were used.

  15. The Effect of Fiber Collisions on the Galaxy Power Spectrum Multipoles

    NASA Astrophysics Data System (ADS)

    Hahn, ChangHoon; Scoccimarro, Roman; Blanton, Michael R.; Tinker, Jeremy L.; Rodríguez-Torres, Sergio

    2017-01-01

    Fiber-fed multi-object spectroscopic surveys, with their ability to collect an unprecedented number of redshifts, currently dominate large-scale structure studies. However, physical constraints limit these surveys from successfully collecting redshifts from galaxies too close to each other on the focal plane. This ultimately leads to significant systematic effects on galaxy clustering measurements. Using simulated mock catalogs, we demonstrate that fiber collisions have a significant impact on the power spectrum, P(k), monopole and quadrupole that exceeds sample variance at scales smaller than k ˜ 0.1 h/Mpc. We present two methods to account for fiber collisions in the power spectrum. The first, statistically reconstructs the clustering of fiber collided galaxy pairs by modeling the distribution of the line-of-sight displacements between them. It also properly accounts for fiber collisions in the shot-noise correction term of the P(k) estimator. Using this method, we recover the true P(k) monopole of the mock catalogs with residuals of <0.5% at k = 0.3 h/Mpc and <4% at k = 0.83 h/Mpc - a significant improvement over existing correction methods. The quadrupole, however, does not improve significantly. The second method models the effect of fiber collisions on the power spectrum as a convolution with a configuration space top-hat function that depends on the physical scale of fiber collisions. It directly computes theoretical predictions of the fiber-collided P(k) multipoles and reduces the influence of smaller scales to a set of nuisance parameters. Using this method, we reliably model the effect of fiber collisions on the monopole and quadrupole down to the scale limits of theoretical predictions. The methods we present in this paper will allow us to robustly analyze galaxy power spectrum multipole measurements to much smaller scales than previously possible.

  16. Effect of higher-order multipole moments on the Stark line shape

    NASA Astrophysics Data System (ADS)

    Gomez, T. A.; Nagayama, T.; Kilcrease, D. P.; Montgomery, M. H.; Winget, D. E.

    2016-08-01

    Spectral line shapes are sensitive to plasma conditions and are often used to diagnose electron density of laboratory plasmas as well as astrophysical plasmas. Stark line-shape models take into account the perturbation of the radiator's energy structure due to the Coulomb interaction with the surrounding charged particles. Solving this Coulomb interaction is challenging and is commonly approximated via a multipole expansion. However, most models include only up to the second term of the expansion (the dipole term). While there have been studies on the higher-order terms due to one of the species (i.e., either ions or electrons), there is no model that includes the terms beyond dipole from both species. Here, we investigate the importance of the higher-order multipole terms from both species on the Hβ line shape. First, we find that it is important to include higher-order terms consistently from both ions and electrons to reproduce measured line-shape asymmetry. Next, we find that the line shape calculated with the dipole-only approximation becomes inaccurate as density increases. It is necessary to include up to the third (quadrupole) term to compute the line shape accurately within 2%. Since most existing models include only up to the dipole terms, the densities inferred with such models are in question. We find that the model without the quadrupole term slightly underestimates the density, and the discrepancy becomes as large as 12% at high densities. While the case of study is limited to Hβ, we expect similar impact on other lines.

  17. A compensated multi-pole linear ion trap mercury frequency standard for ultra-stable timekeeping.

    PubMed

    Burt, Eric A; Diener, William A; Tjoelker, Robert L

    2008-12-01

    The multi-pole linear ion trap frequency standard (LITS) being developed at the Jet Propulsion Laboratory (JPL) has demonstrated excellent short- and long-term stability. The technology has now demonstrated long-term field operation providing a new capability for timekeeping standards. Recently implemented enhancements have resulted in a record line Q of 5 x 10(12) for a room temperature microwave atomic transition and a short-term fractional frequency stability of 5 x 10(-14)/tau(1/2). A scheme for compensating the second order Doppler shift has led to a reduction of the combined sensitivity to the primary LITS systematic effects below 5 x 10(-17) fractional frequency. Initial comparisons to JPL's cesium fountain clock show a systematic floor of less than 2 x 10(-16). The compensated multi-pole LITS at JPL was operated continuously and unattended for a 9-mo period from October 2006 to July 2007. During that time it was used as the frequency reference for the JPL geodetic receiver known as JPLT, enabling comparisons to any clock used as a reference for an International GNSS Service (IGS) site. Comparisons with the laser-cooled primary frequency standards that reported to the Bureau International des Poids et Mesures (BIPM) over this period show a frequency deviation less than 2.7 x 10(-17)/day. In the capacity of a stand-alone ultra-stable flywheel, such a standard could be invaluable for long-term timekeeping applications in metrology labs while its methodology and robustness make it ideal for space applications as well.

  18. Exchange splitting of the interaction energy and the multipole expansion of the wave function

    SciTech Connect

    Gniewek, Piotr Jeziorski, Bogumił

    2015-10-21

    The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula J{sub surf}[Φ], the volume-integral formula of the symmetry-adapted perturbation theory J{sub SAPT}[Φ], and a variational volume-integral formula J{sub var}[Φ]. The calculations are based on the multipole expansion of the wave function Φ, which is divergent for any internuclear distance R. Nevertheless, the resulting approximations to the leading coefficient j{sub 0} in the large-R asymptotic series J(R) = 2e{sup −R−1}R(j{sub 0} + j{sub 1}R{sup −1} + j{sub 2}R{sup −2} + ⋯) converge with the rate corresponding to the convergence radii equal to 4, 2, and 1 when the J{sub var}[Φ], J{sub surf}[Φ], and J{sub SAPT}[Φ] formulas are used, respectively. Additionally, we observe that also the higher j{sub k} coefficients are predicted correctly when the multipole expansion is used in the J{sub var}[Φ] and J{sub surf}[Φ] formulas. The symmetry adapted perturbation theory formula J{sub SAPT}[Φ] predicts correctly only the first two coefficients, j{sub 0} and j{sub 1}, gives a wrong value of j{sub 2}, and diverges for higher j{sub n}. Since the variational volume-integral formula can be easily generalized to many-electron systems and evaluated with standard basis-set techniques of quantum chemistry, it provides an alternative for the determination of the exchange splitting and the exchange contribution of the interaction potential in general.

  19. Fast CRCs

    DTIC Science & Technology

    2009-10-01

    Detecting Codes: General Theory and Their Application in Feedback Communication Systems. Kluwer Academic, 1995. [8] D.E. Knuth , The Art of Computer ... computation . Index Terms—Fast CRC, low-complexity CRC, checksum, error-detection code, Hamming code, period of polynomial, fast software implementation...simulations, and performance analysis of systems and networks. CRC implementation in software is desirable, because many computers do not have hardware

  20. An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

    NASA Astrophysics Data System (ADS)

    Simmonett, Andrew C.; Pickard, Frank C.; Schaefer, Henry F.; Brooks, Bernard R.

    2014-05-01

    Next-generation molecular force fields deliver accurate descriptions of non-covalent interactions by employing more elaborate functional forms than their predecessors. Much work has been dedicated to improving the description of the electrostatic potential (ESP) generated by these force fields. A common approach to improving the ESP is by augmenting the point charges on each center with higher-order multipole moments. The resulting anisotropy greatly improves the directionality of the non-covalent bonding, with a concomitant increase in computational cost. In this work, we develop an efficient strategy for enumerating multipole interactions, by casting an efficient spherical harmonic based approach within a particle mesh Ewald (PME) framework. Although the derivation involves lengthy algebra, the final expressions are relatively compact, yielding an approach that can efficiently handle both finite and periodic systems without imposing any approximations beyond PME. Forces and torques are readily obtained, making our method well suited to modern molecular dynamics simulations.

  1. Fast valve

    DOEpatents

    Van Dyke, W.J.

    1992-04-07

    A fast valve is disclosed that can close on the order of 7 milliseconds. It is closed by the force of a compressed air spring with the moving parts of the valve designed to be of very light weight and the valve gate being of wedge shaped with O-ring sealed faces to provide sealing contact without metal to metal contact. The combination of the O-ring seal and an air cushion create a soft final movement of the valve closure to prevent the fast air acting valve from having a harsh closing. 4 figs.

  2. Fast valve

    DOEpatents

    Van Dyke, William J.

    1992-01-01

    A fast valve is disclosed that can close on the order of 7 milliseconds. It is closed by the force of a compressed air spring with the moving parts of the valve designed to be of very light weight and the valve gate being of wedge shaped with O-ring sealed faces to provide sealing contact without metal to metal contact. The combination of the O-ring seal and an air cushion create a soft final movement of the valve closure to prevent the fast air acting valve from having a harsh closing.

  3. TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

    PubMed

    Li, Min; Liu, Fengjiao; Zhang, John Z H

    2016-12-13

    Coarse-grained (CG) models are desirable for studying large and complex biological systems. In this paper, we propose a new two-bead multipole force field (TMFF) in which electric multipoles up to the quadrupole are included in the CG force field. The inclusion of electric multipoles in the proposed CG force field enables a more realistic description of the anisotropic electrostatic interactions in the protein system and, thus, provides an improvement over the standard isotropic two-bead CG models. In order to test the accuracy of the new CG force field model, extensive molecular dynamics simulations were carried out for a series of benchmark protein systems. These simulation studies showed that the TMFF model can realistically reproduce the structural and dynamical properties of proteins, as demonstrated by the close agreement of the CG results with those from the corresponding all-atom simulations in terms of root-mean-square deviations (RMSDs) and root-mean-square fluctuations (RMSFs) of the protein backbones. The current two-bead model is highly coarse-grained and is 50-fold more efficient than all-atom method in MD simulation of proteins in explicit water.

  4. Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set

    NASA Astrophysics Data System (ADS)

    Mohr, Stephan; Genovese, Luigi; Ratcliff, Laura; Masella, Michel

    The quantum mechanics/molecular mechanis (QM/MM) method is a popular approach that allows to perform atomistic simulations using different levels of accuracy. Since only the essential part of the simulation domain is treated using a highly precise (but also expensive) QM method, whereas the remaining parts are handled using a less accurate level of theory, this approach allows to considerably extend the total system size that can be simulated without a notable loss of accuracy. In order to couple the QM and MM regions we use an approximation of the electrostatic potential based on a multipole expansion. The multipoles of the QM region are determined based on the results of a linear scaling Density Functional Theory (DFT) calculation using a set of adaptive, localized basis functions, as implemented within the BigDFT software package. As this determination comes at virtually no extra cost compared to the QM calculation, the coupling between QM and MM region can be done very efficiently. In this presentation I will demonstrate the accuracy of both the linear scaling DFT approach itself as well as of the approximation of the electrostatic potential based on the multipole expansion, and show some first QM/MM applications using the aforementioned approach.

  5. Use of the ( e , e prime n ) reaction to study the giant multipole resonances in sup 116 Sn

    SciTech Connect

    Miskimen, R.A.; Ammons, E.A.; Arruda-Neto, J.D.T.; Bolme, G.O.; Cardman, L.S.; Cole, P.L.; Deininger, J.R.; Dolfini, S.M.; Linzey, A.J.; Mandeville, J.B.; Miller, B.L.; Mueller, P.E.; Papanicolas, C.N.; Serdarevic, A.; Williamson, S.E. )

    1991-04-01

    The giant multipole resonances in {sup 116}Sn have been studied using the ({ital e},{ital e}{prime}{ital n}) reaction. Data were taken at effective momentum transfers of 0.37, 0.45, and 0.55 fm{sup {minus}1} and a multipole analysis of the data was performed. The inferred multipole strength functions identify the {ital E}2 and {ital E}0 resonances as distinct peaks at 12.2 and 17.9 MeV, respectively. The energy-weighted sum-rule strengths for the {ital E}2 and {ital E}0 resonances, obtained using a Lorentzian fit to the data, are 34{plus minus}13% and 93{plus minus}37%. When compared with results from alpha scattering and pion scattering the sum-rule strengths exhibit approximate agreement, but the {ital E}0 strength identified in this measurement lies at higher excitation energy, consistent with the trend observed in heavier nuclei. The ({ital e},{ital e}{prime}{ital n}) data are compared with a continuum random phase approximation (RPA) calculation of the {ital E}2 and {ital E}0 strengths, and with an open-shell RPA calculation of the {ital E}2 strength. Both calculations disagree with the data in the region of the {ital E}2 resonance.

  6. Project FAST.

    ERIC Educational Resources Information Center

    Essexville-Hampton Public Schools, MI.

    Described are components of Project FAST (Functional Analysis Systems Training) a nationally validated project to provide more effective educational and support services to learning disordered children and their regular elementary classroom teachers. The program is seen to be based on a series of modules of delivery systems ranging from mainstream…

  7. Fast and secure encryption-decryption method based on chaotic dynamics

    DOEpatents

    Protopopescu, Vladimir A.; Santoro, Robert T.; Tolliver, Johnny S.

    1995-01-01

    A method and system for the secure encryption of information. The method comprises the steps of dividing a message of length L into its character components; generating m chaotic iterates from m independent chaotic maps; producing an "initial" value based upon the m chaotic iterates; transforming the "initial" value to create a pseudo-random integer; repeating the steps of generating, producing and transforming until a pseudo-random integer sequence of length L is created; and encrypting the message as ciphertext based upon the pseudo random integer sequence. A system for accomplishing the invention is also provided.

  8. Hardware design and implementation of fast DOA estimation method based on multicore DSP

    NASA Astrophysics Data System (ADS)

    Guo, Rui; Zhao, Yingxiao; Zhang, Yue; Lin, Qianqiang; Chen, Zengping

    2016-10-01

    In this paper, we present a high-speed real-time signal processing hardware platform based on multicore digital signal processor (DSP). The real-time signal processing platform shows several excellent characteristics including high performance computing, low power consumption, large-capacity data storage and high speed data transmission, which make it able to meet the constraint of real-time direction of arrival (DOA) estimation. To reduce the high computational complexity of DOA estimation algorithm, a novel real-valued MUSIC estimator is used. The algorithm is decomposed into several independent steps and the time consumption of each step is counted. Based on the statistics of the time consumption, we present a new parallel processing strategy to distribute the task of DOA estimation to different cores of the real-time signal processing hardware platform. Experimental results demonstrate that the high processing capability of the signal processing platform meets the constraint of real-time direction of arrival (DOA) estimation.

  9. A fast moving object detection method based on 2D laser scanner and infrared camera

    NASA Astrophysics Data System (ADS)

    Zeng, Lina; Ding, Meng; Zhang, Tianci; Sun, Zejun

    2015-10-01

    Moving object detection is a major research direction of video surveillance systems. This paper proposes a novel approach for moving object detection by fusing information from the laser scanner and infrared camera. First, in accordance with the feature of laser scanner data, we apply robust principal component analysis (RPCA) to studying moving object detection. Then the depth and angle information of moving objects is mapped to the infrared image pixels so as to obtain the regions of interest (ROI). Finally, moving objects can be recognized by making investigation of the ROI. Experimental results show that this method has good real-time performance and accuracy.

  10. Coarse-Grained Modeling of Nucleic Acids Using Anisotropic Gay-Berne and Electric Multipole Potentials.

    PubMed

    Li, Guohui; Shen, Hujun; Zhang, Dinglin; Li, Yan; Wang, Honglei

    2016-02-09

    In this work, we attempt to apply a coarse-grained (CG) model, which is based on anisotropic Gay-Berne and electric multipole (EMP) potentials, to the modeling of nucleic acids. First, a comparison has been made between the CG and atomistic models (AMBER point-charge model) in the modeling of DNA and RNA hairpin structures. The CG results have demonstrated a good quality in maintaining the nucleic acid hairpin structures, in reproducing the dynamics of backbone atoms of nucleic acids, and in describing the hydrogen-bonding interactions between nucleic acid base pairs. Second, the CG and atomistic AMBER models yield comparable results in modeling double-stranded DNA and RNA molecules. It is encouraging that our CG model is capable of reproducing many elastic features of nucleic acid base pairs in terms of the distributions of the interbase pair step parameters (such as shift, slide, tilt, and twist) and the intrabase pair parameters (such as buckle, propeller, shear, and stretch). Finally, The GBEMP model has shown a promising ability to predict the melting temperatures of DNA duplexes with different lengths.

  11. Information Content of the Angular Multipoles of Redshift-Space Galaxy Bispectrum

    NASA Astrophysics Data System (ADS)

    Gagrani, Praful; Samushia, Lado

    2017-01-01

    The redshift-space bispectrum (three point statistics) of galaxies depends on the expansion rate, the growth rate, and geometry of the Universe, and hence can be used to measure key cosmological parameters. In a homogeneous Universe the bispectrum is a function of five variables and unlike its two point statistics counterpart - the power spectrum, which is a function of only two variables - is difficult to analyse unless the information is somehow reduced. The most commonly considered reduction schemes rely on computing angular integrals over possible orientations of the bispectrum triangle, thus reducing it to sets of function of only three variables describing the triangle shape. We use Fisher information formalism to study the information loss associated with this angular integration. Without any reduction, the bispectrum alone can deliver constraints on the growth rate parameter f that are better by a factor of 2.5 compared to the power spectrum, for a sample of luminous red galaxies expected from near future galaxy surveys at a redshift of z ˜ 0.65 if we consider all the wavenumbers up to k ≤ 0.2 h/Mpc. At lower redshifts the improvement could be up to a factor of 3. We find that most of the information is in the azimuthal averages of the first three even multipoles. This suggests that the bispectrum of every configuration can be reduced to just three numbers (instead of a 2D function) without significant loss of cosmologically relevant information.

  12. Comparison of FDTD numerical computations and analytical multipole expansion method for plasmonics-active nanosphere dimers.

    PubMed

    Dhawan, Anuj; Norton, Stephen J; Gerhold, Michael D; Vo-Dinh, Tuan

    2009-06-08

    This paper describes a comparative study of finite-difference time-domain (FDTD) and analytical evaluations of electromagnetic fields in the vicinity of dimers of metallic nanospheres of plasmonics-active metals. The results of these two computational methods, to determine electromagnetic field enhancement in the region often referred to as "hot spots" between the two nanospheres forming the dimer, were compared and a strong correlation observed for gold dimers. The analytical evaluation involved the use of the spherical-harmonic addition theorem to relate the multipole expansion coefficients between the two nanospheres. In these evaluations, the spacing between two nanospheres forming the dimer was varied to obtain the effect of nanoparticle spacing on the electromagnetic fields in the regions between the nanostructures. Gold and silver were the metals investigated in our work as they exhibit substantial plasmon resonance properties in the ultraviolet, visible, and near-infrared spectral regimes. The results indicate excellent correlation between the two computational methods, especially for gold nanosphere dimers with only a 5-10% difference between the two methods. The effect of varying the diameters of the nanospheres forming the dimer, on the electromagnetic field enhancement, was also studied.

  13. MULTIPOLE GRAVITATIONAL LENSING AND HIGH-ORDER PERTURBATIONS ON THE QUADRUPOLE LENS

    SciTech Connect

    Chu, Z.; Lin, W. P.; Li, G. L.; Kang, X. E-mail: linwp@shao.ac.cn

    2013-03-10

    An arbitrary surface mass density of the gravitational lens can be decomposed into multipole components. We simulate the ray tracing for the multipolar mass distribution of the generalized Singular Isothermal Sphere model based on deflection angles, which are analytically calculated. The magnification patterns in the source plane are then derived from an inverse shooting technique. As has been found, the caustics of odd mode lenses are composed of two overlapping layers for some lens models. When a point source traverses this kind of overlapping caustics, the image numbers change by {+-}4, rather than {+-}2. There are two kinds of caustic images. One is the critical curve and the other is the transition locus. It is found that the image number of the fold is exactly the average value of image numbers on two sides of the fold, while the image number of the cusp is equal to the smaller one. We also focus on the magnification patterns of the quadrupole (m = 2) lenses under the perturbations of m = 3, 4, and 5 mode components and found that one, two, and three butterfly or swallowtail singularities can be produced, respectively. With the increasing intensity of the high-order perturbations, the singularities grow up to bring sixfold image regions. If these perturbations are large enough to let two or three of the butterflies or swallowtails make contact, then eightfold or tenfold image regions can be produced as well. The possible astronomical applications are discussed.

  14. Anisotropic Coarse-Grained Model for Proteins Based On Gay–Berne and Electric Multipole Potentials

    PubMed Central

    2015-01-01

    Gay–Berne anisotropic potential has been widely used to evaluate the nonbonded interactions between coarse-grained particles being described as elliptical rigid bodies. In this paper, we are presenting a coarse-grained model for twenty kinds of amino acids and proteins, based on the anisotropic Gay–Berne and point electric multipole (EMP) potentials. We demonstrate that the anisotropic coarse-grained model, namely GBEMP model, is able to reproduce many key features observed from experimental protein structures (Dunbrack Library), as well as from atomistic force field simulations (using AMOEBA, AMBER, and CHARMM force fields), while saving the computational cost by a factor of about 10–200 depending on specific cases and atomistic models. More importantly, unlike other coarse-grained approaches, our framework is based on the fundamental intermolecular forces with explicit treatment of electrostatic and repulsion-dispersion forces. As a result, the coarse-grained protein model presented an accurate description of nonbonded interactions (particularly electrostatic component) between hetero/homodimers (such as peptide–peptide, peptide–water). In addition, the encouraging performance of the model was reflected by the excellent correlation between GBEMP and AMOEBA models in the calculations of the dipole moment of peptides. In brief, the GBEMP model given here is general and transferable, suitable for simulating complex biomolecular systems. PMID:24659927

  15. Solar oscillations, gravitational multipole field of the sun and the solar neutrino paradox

    SciTech Connect

    Hill, H.A.; Rosenwald, R.D.

    1986-11-04

    The visual solar oblateness work and the solar seismological work on the internal rotation of the sun are reviewed and their implications concerning the static gravitational multipole moments of the sun are discussed. The results of this work are quite deviant which is indicative of the complexity encountered and of the necessity for continued studies based on a diverse set of observing techniques. The evidence for phase-locked internal gravity modes of the sun is reviewed and the implications for the solar neutrino paradox are discussed. The rather unique possibility for testing the relevance which the phase-locked gravity modes have to this paradox is also noted. The oscillating perturbations in the sun's gravitational field produced by the classified internal gravity modes and the phase-locked modes are inferred from the observed temperature eigenfunctions. Strains of the order of 10/sup -18/ in gravitational radiation detectors based on free masses are inferred for frequencies near 100 ..mu..Hz. The relevance of these findings is discussed in terms of a new technique for use in solar seismological studies and of producing background signals in studies of low-frequency gravitational radiation. 64 refs., 2 figs.

  16. Plasmonics of 3-D Nanoshell Dimers Using Multipole Expansion and Finite Element Method

    PubMed Central

    Khoury, Christopher G.; Norton, Stephen J.

    2013-01-01

    The spatial and spectral responses of the plasmonic fields induced in the gap of 3-D Nanoshell Dimers of gold and silver are comprehensively investigated and compared via theory and simulation, using the Multipole Expansion (ME) and the Finite Element Method (FEM) in COMSOL, respectively. The E-field in the dimer gap was evaluated and compared as a function of shell thickness, inter-particle distance, and size. The E-field increased with decreasing shell thickness, decreasing interparticle distance, and increasing size, with the error between the two methods ranging from 1 to 10%, depending on the specific combination of these three variables. This error increases several fold with increasing dimer size, as the quasi-static approximation breaks down. A consistent overestimation of the plasmon’s FWHM and red-shifting of the plasmon peak occurs with FEM, relative to ME, and it increases with decreasing shell thickness and inter-particle distance. The size-effect that arises from surface scattering of electrons is addressed and shown to be especially prominent for thin shells, for which significant damping, broadening and shifting of the plasmon band is observed; the size-effect also affects large nanoshell dimers, depending on their relative shell thickness, but to a lesser extent. This study demonstrates that COMSOL is a promising simulation environment to quantitatively investigate nanoscale electromagnetics for the modeling and designing of Surface Enhanced Raman Scattering (SERS) substrates. PMID:19678677

  17. WinTRAX: A raytracing software package for the design of multipole focusing systems

    NASA Astrophysics Data System (ADS)

    Grime, G. W.

    2013-07-01

    The software package TRAX was a simulation tool for modelling the path of charged particles through linear cylindrical multipole fields described by analytical expressions and was a development of the earlier OXRAY program (Grime and Watt, 1983; Grime et al., 1982) [1,2]. In a 2005 comparison of raytracing software packages (Incerti et al., 2005) [3], TRAX/OXRAY was compared with Geant4 and Zgoubi and was found to give close agreement with the more modern codes. TRAX was a text-based program which was only available for operation in a now rare VMS workstation environment, so a new program, WinTRAX, has been developed for the Windows operating system. This implements the same basic computing strategy as TRAX, and key sections of the code are direct translations from FORTRAN to C++, but the Windows environment is exploited to make an intuitive graphical user interface which simplifies and enhances many operations including system definition and storage, optimisation, beam simulation (including with misaligned elements) and aberration coefficient determination. This paper describes the program and presents comparisons with other software and real installations.

  18. Design of the vacuum system for the elliptical multipole wiggler at the Advanced Photon Source

    NASA Astrophysics Data System (ADS)

    Den Hartog, P.; Grimmer, J.; Klippert, T.; Trakhtenberg, E.; Xu, S.

    1996-09-01

    A vacuum system for the Advanced Photon Source elliptical multipole wiggler (EMW) that will operate at a pressure of 10-9 Torr with a storage ring current of 100 mA at 7.0 GeV has been designed and is being fabricated. The major part of the system is a stainless steel chamber with a 66.6 mm by 19.6 mm rectangular cross section. The length of the vacuum chamber is 3100 mm, and the wall thickness is 1.2 mm. Two versions of the vacuum chamber will be produced: with and without distributed nonevaporable getter (NEG) pumping. The version with NEG pumping will have slides on the top and bottom walls to accommodate sintered plates available from SAES. To activate these plates, the entire vacuum chamber will be baked from the outside up to a temperature of 350° C-450 °C. Provision for the baking is included in the design of the vacuum system, its support, and in the EMW itself. The complexity introduced into the design by the need for external activation of the NEG plates is eliminated in the design of the second version of the chamber. In this chamber, a sufficiently low outgassing rate may be achieved by extensive surface cleaning and baking in a vacuum furnace (10-6 Torr) up to a temperature of 950 ° C as has been achieved at the ESRF. Both versions are being pursued in parallel.

  19. Study on Optimum Design of Multi-Pole Interior Permanent Magnet Motor with Concentrated Windings

    NASA Astrophysics Data System (ADS)

    Kano, Yoshiaki; Kosaka, Takashi; Matsui, Nobuyuki

    Interior Permanent Magnet Synchronous Motors (IPMSM) have been found in many applications because of their high-power density and high-efficiency. The existence of a complex magnetic circuit, however, makes the design of this machine quite complicated. Although FEM is commonly used in the IPMSM design, one of disadvantages is long CPU times. This paper presents a simple non-linear magnetic analysis for a multi-pole IPMSM as a preliminary design tool of FEM. The proposed analysis consists of the geometric-flux-tube-based equivalent-magnetic-circuit model. The model includes saturable permeances taking into account the local magnetic saturation in the core. As a result, the proposed analysis is capable of calculating the flux distribution and the torque characteristics in the presence of magnetic saturation. The effectiveness of the proposed analysis is verified by comparing with FEM in terms of the analytical accuracy and the computation time for two IPMSMs with different specifications. After verification, the proposed analysis-based optimum design is examined, by which the minimization of motor volume is realized while satisfying the necessary maximum torque for target applications.

  20. Low loss pole configuration for multi-pole homopolar magnetic bearings

    NASA Technical Reports Server (NTRS)

    Blumenstock, Kenneth A. (Inventor); Hakun, Claef F. (Inventor)

    2001-01-01

    A new pole configuration for multi-pole homopolar bearings proposed in this invention reduces rotational losses caused by eddy-currents generated when non-uniform flux distributions exist along the rotor surfaces. The new homopolar magnetic bearing includes a stator with reduced pole-to-pole and exhibits a much more uniform rotor flux than with large pole-to-pole gaps. A pole feature called a pole-link is incorporated into the low-loss poles to provide a uniform pole-to-pole gap and a controlled path for pole-to-pole flux. In order to implement the low-loss pole configuration of magnetic bearings with small pole-to-pole gaps, a new stator configuration was developed to facilitate installation of coil windings. The stator was divided into sector shaped pieces, as many pieces as there are poles. Each sector-shaped pole-piece can be wound on a standard coil winding machine, and it is practical to wind precision layer wound coils. To achieve maximum actuation efficiency, it is desirable to use all the available space for the coil formed by the natural geometric configuration. Then, the coils can be wound in a tapered shape. After winding, the sectored-pole-pieces are installed into and fastened by bonding or other means, to a ring of material which encloses the sectored-pole-pieces, forming a complete stator.

  1. Influence of kinetic effects on the resonance behavior of the Multipole Resonance Probe

    NASA Astrophysics Data System (ADS)

    Oberrath, Jens; Mussenbrock, Thomas; Brinkmann, Ralf Peter

    2012-10-01

    Active plasma resonance spectroscopy is a well known diagnostic method. Many concepts of this method are theoretically investigated and realized as a diagnostic tool. One of these tools is the multipole resonance probe (MRP) [1]. The application of such a probe in plasmas with pressures of only a few Pa raises the question whether kinetic effects have to be taken into account or not. To address this question a kinetic model is necessary. A general kinetic model for an electrostatic concept of active plasma resonance spectroscopy has already been presented by the authors [2]. This model can be used to describe the dynamical behavior of the MRP, which is interpretable as a special case of the general model. Neglecting electron-neutral collisions, this model can be solved analytically. Based on this solution we derive an approximated expression for the admittance of the system to investigate the influence of kinetic effects on the resonance behavior of the MRP. [4pt] [1] M. Lapke et al., Plasma Sources Sci. Technol. 20, 2011, 042001[0pt] [2] J. Oberrath et al., Proceedings of the 30th International Conference on Phenomena in Ionized Gases, 28th August - 2nd September, 2011

  2. Using the Multipole Resonance Probe to Stabilize the Electron Density During a Reactive Sputter Process

    NASA Astrophysics Data System (ADS)

    Oberberg, Moritz; Styrnoll, Tim; Ries, Stefan; Bienholz, Stefan; Awakowicz, Peter

    2015-09-01

    Reactive sputter processes are used for the deposition of hard, wear-resistant and non-corrosive ceramic layers such as aluminum oxide (Al2O3) . A well known problem is target poisoning at high reactive gas flows, which results from the reaction of the reactive gas with the metal target. Consequently, the sputter rate decreases and secondary electron emission increases. Both parameters show a non-linear hysteresis behavior as a function of the reactive gas flow and this leads to process instabilities. This work presents a new control method of Al2O3 deposition in a multiple frequency CCP (MFCCP) based on plasma parameters. Until today, process controls use parameters such as spectral line intensities of sputtered metal as an indicator for the sputter rate. A coupling between plasma and substrate is not considered. The control system in this work uses a new plasma diagnostic method: The multipole resonance probe (MRP) measures plasma parameters such as electron density by analyzing a typical resonance frequency of the system response. This concept combines target processes and plasma effects and directly controls the sputter source instead of the resulting target parameters.

  3. Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

    NASA Astrophysics Data System (ADS)

    Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

    2011-10-01

    A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.

  4. Excitation energies, polarizabilities, multipole transition rates, and lifetimes of ions along the francium isoelectronic sequence

    SciTech Connect

    Safronova, U. I.; Johnson, W. R.; Safronova, M. S.

    2007-10-15

    Relativistic many-body perturbation theory is applied to study properties of ions of the francium isoelectronic sequence. Specifically, energies of the 7s, 7p, 6d, and 5f states of Fr-like ions with nuclear charges Z=87-100 are calculated through third order; reduced matrix elements, oscillator strengths, transition rates, and lifetimes are determined for 7s-7p, 7p-6d, and 6d-5f electric-dipole transitions; and 7s-6d, 7s-5f, and 5f{sub 5/2}-5f{sub 7/2} multipole matrix elements are evaluated to obtain the lifetimes of low-lying excited states. Moreover, for the ions Z=87-92 calculations are also carried out using the relativistic all-order single-double method, in which single and double excitations of Dirac-Fock wave functions are included to all orders in perturbation theory. With the aid of the single-double wave functions, we obtain accurate values of energies, transition rates, oscillator strengths, and the lifetimes of these six ions. Ground state scalar polarizabilities in Fr I, Ra II, Ac III, and Th IV are calculated using relativistic third-order and all-order methods. Ground state scalar polarizabilities for other Fr-like ions are calculated using a relativistic second-order method. These calculations provide a theoretical benchmark for comparison with experiment and theory.

  5. Multipole plasmons and their disappearance in few-nanometre silver nanoparticles

    PubMed Central

    Raza, Søren; Kadkhodazadeh, Shima; Christensen, Thomas; Di Vece, Marcel; Wubs, Martijn; Mortensen, N. Asger; Stenger, Nicolas

    2015-01-01

    Electron energy-loss spectroscopy can be used for detailed spatial and spectral characterization of optical excitations in metal nanoparticles. In previous electron energy-loss experiments on silver nanoparticles with radii smaller than 20 nm, only the dipolar surface plasmon resonance was assumed to play a role. Here, applying electron energy-loss spectroscopy to individual silver nanoparticles encapsulated in silicon nitride, we observe besides the usual dipole resonance an additional surface plasmon resonance corresponding to higher angular momenta for nanoparticle radii as small as 4 nm. We study the radius and electron beam impact position dependence of both resonances separately. For particles smaller than 4 nm in radius the higher-order surface plasmon mode disappears, in agreement with generalized non-local optical response theory, while the dipole resonance blueshift exceeds our theoretical predictions. Unlike in optical spectra, multipole surface plasmons are important in electron energy-loss spectra even of ultrasmall metallic nanoparticles. PMID:26537568

  6. A Field Cancellation Algorithm for Constructing Economical Planar Permanent Magnet (PM) Multipoles With Large High Quality Field Apertures

    SciTech Connect

    Tatchyn, Roman; /SLAC

    2011-08-12

    In recent years studies have been initiated on a new class of multipole field generators consisting of cuboid planar permanent magnet (PM) pieces arranged in biplanar arrays of 2-fold rotational symmetry. These structures, first introduced for Free Electron Laser (FEL) applications, are based on reducing the rotational symmetry of conventional N-pole field generators from N-fold to 2-fold. One consequence of this reduction is a large higher-multipole content in a planar PM multipole's field at distances relatively close to the structure's axis, making it generally unsuitable for applications requiring a large high-quality field aperture. In this paper we outline an economical field-cancellation algorithm that can substantially decrease the harmonic content of a planar PM's field without breaking its biplanar geometry or 2-fold rotational symmetry. An economical field-cancellation algorithm has been described which will allow the fabrication of bi-planar quadrupoles and sextupoles with high-quality fields using a manageably small number of PM pieces. For higher order N-poles the number of pieces required to cancel a given number of successively-higher multipole components will also increase linearly; nevertheless, the practicability of fabricating octupoles and higher N-poles of this type should be considered a subject of continuing r&d. Since the removal of a large number of successive multipole components essentially increases the transverse region over which the N-pole's field is dominated by its leading N-pole field component, the fabrication of quadrupoles and sextupoles of the type described in this paper should lead to their introduction in storage ring applications. One potentially important application in this area is as distributed focusing elements installed into very-short-period, small-gap undulators (e.g., as a FODO lattice). The installation is rendered feasible by the very small vertical height of the biplanar N-poles (on the order of a millimeter

  7. A T Matrix Method Based upon Scalar Basis Functions

    NASA Technical Reports Server (NTRS)

    Mackowski, D.W.; Kahnert, F. M.; Mishchenko, Michael I.

    2013-01-01

    A surface integral formulation is developed for the T matrix of a homogenous and isotropic particle of arbitrary shape, which employs scalar basis functions represented by the translation matrix elements of the vector spherical wave functions. The formulation begins with the volume integral equation for scattering by the particle, which is transformed so that the vector and dyadic components in the equation are replaced with associated dipole and multipole level scalar harmonic wave functions. The approach leads to a volume integral formulation for the T matrix, which can be extended, by use of Green's identities, to the surface integral formulation. The result is shown to be equivalent to the traditional surface integral formulas based on the VSWF basis.

  8. Fast numerical method for electromagnetic scattering from an object above a large-scale layered rough surface at large incident angle: vertical polarization.

    PubMed

    Wang, A-Q; Guo, L-X; Chai, C

    2011-02-01

    A fast numerical method has been proposed in this paper for calculating the electromagnetic scattering from a perfectly electric conducting object above a two-layered dielectric rough surface. The focus in this study is large incidence. The parallel fast multipole method is combined with the method of moments for fast implementation of the scattering from this composite model. The biconjugate gradient method is adopted to solve the unsymmetrical matrix equation and parallelized. The simulating time and parallel speedup ratio with different processors are provided. Several numerical results are shown and analyzed to discuss the influences of the parameters of the rough surface, the object, and the intermediate medium on the bistatic scattering.

  9. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    NASA Astrophysics Data System (ADS)

    Lin, Dejun

    2015-09-01

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green's function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4-16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  10. Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate

    PubMed Central

    2015-01-01

    Phosphate groups are commonly observed in biomolecules such as nucleic acids and lipids. Due to their highly charged and polarizable nature, modeling these compounds with classical force fields is challenging. Using quantum mechanical studies and liquid-phase simulations, the AMOEBA force field for dimethyl phosphate (DMP) ion and trimethyl phosphate (TMP) has been developed. On the basis of ab initio calculations, it was found that ion binding and the solution environment significantly impact both the molecular geometry and the energy differences between conformations. Atomic multipole moments are derived from MP2/cc-pVQZ calculations of methyl phosphates at several conformations with their chemical environments taken into account. Many-body polarization is handled via a Thole-style induction model using distributed atomic polarizabilities. van der Waals parameters of phosphate and oxygen atoms are determined by fitting to the quantum mechanical interaction energy curves for water with DMP or TMP. Additional stretch-torsion and angle-torsion coupling terms were introduced in order to capture asymmetry in P–O bond lengths and angles due to the generalized anomeric effect. The resulting force field for DMP and TMP is able to accurately describe both the molecular structure and conformational energy surface, including bond and angle variations with conformation, as well as interaction of both species with water and metal ions. The force field was further validated for TMP in the condensed phase by computing hydration free energy, liquid density, and heat of vaporization. The polarization behavior between liquid TMP and TMP in water is drastically different. PMID:26574325

  11. Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities.

    PubMed

    Coe, Jeremy P; Taylor, Daniel J; Paterson, Martin J

    2013-05-15

    The method of Monte Carlo configuration interaction (MCCI) (Greer, J. Chem. Phys. 1995a, 103, 1821; Tong, Nolan, Cheng, and Greer, Comp. Phys. Comm. 2000, 142, 132) is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of N2 and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these nonvariational quantities may be found to relatively good accuracy when compared with full configuration interaction results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration interaction quantum Monte Carlo (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112) and "exact" nonrelativistic results (Booth and Alavi, J. Chem. Phys. 2010, 132, 174104; Cleland, Booth, and Alavi, J. Chem. Phys. 2011, 134, 024112). We show that MCCI could be a useful alternative for the calculation of atomic ionisation energies however electron affinities appear much more challenging for MCCI. Due to the small magnitude of the electron affinities their percentage errors can be high, but with regards to absolute errors MCCI performs similarly for ionisation energies and electron affinities.

  12. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors.

    PubMed

    Lin, Dejun

    2015-09-21

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green's function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4-16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  13. Variations of solar, interplanetary, and geomagnetic parameters with solar magnetic multipole fields during Solar Cycles 21-24

    NASA Astrophysics Data System (ADS)

    Kim, Bogyeong; Lee, Jeongwoo; Yi, Yu; Oh, Suyeon

    2015-01-01

    In this study we compare the temporal variations of the solar, interplanetary, and geomagnetic (SIG) parameters with that of open solar magnetic flux from 1976 to 2012 (from Solar Cycle 21 to the early phase of Cycle 24) for a purpose of identifying their possible relationships. By the open flux, we mean the average magnetic field over the source surface (2.5 solar radii) times the source area as defined by the potential field source surface (PFSS) model of the Wilcox Solar Observatory (WSO). In our result, most SIG parameters except the solar wind dynamic pressure show rather poor correlations with the open solar magnetic field. Good correlations are recovered when the contributions from individual multipole components are counted separately. As expected, solar activity indices such as sunspot number, total solar irradiance, 10.7 cm radio flux, and solar flare occurrence are highly correlated with the flux of magnetic quadrupole component. The dynamic pressure of solar wind is strongly correlated with the dipole flux, which is in anti-phase with Solar Cycle (SC). The geomagnetic activity represented by the Ap index is correlated with higher order multipole components, which show relatively a slow time variation with SC. We also found that the unusually low geomagnetic activity during SC 23 is accompanied by the weak open solar fields compared with those in other SCs. It is argued that such dependences of the SIG parameters on the individual multipole components of the open solar magnetic flux may clarify why some SIG parameters vary in phase with SC and others show seemingly delayed responses to SC variation.

  14. Photoionization and electrostatic multipoles properties of spherical core/shell/shell quantum nanolayer with off-center impurity

    NASA Astrophysics Data System (ADS)

    Baghdasaryan, D. A.; Kazaryan, E. M.; Sarkisyan, H. A.

    2017-04-01

    The electronic, optical and electrostatic properties of the spherical core/shell/shell quantum nanolayer with an off-centered impurity have been studied. Spherical nanolayers of both "small" and "large" radii have been considered in the framework of perturbation theory and the variational method. Photoionization cross-section that corresponds to the electron transitions from the impurity ground state to the size-quantized levels have been studied. The dependence of the photoionization cross section on the photon energy, impurity position and the geometrical parameters of the spherical nanolayer have been obtained. The electrostatic multipoles of the considered system have been investigated.

  15. The polarization observables T, P, and H and their impact on γp → pπ0 multipoles

    NASA Astrophysics Data System (ADS)

    Hartmann, J.; Dutz, H.; Anisovich, A. V.; Bayadilov, D.; Beck, R.; Becker, M.; Beloglazov, Y.; Berlin, A.; Bichow, M.; Böse, S.; Brinkmann, K.-Th.; Crede, V.; Dieterle, M.; Eberhardt, H.; Elsner, D.; Fornet-Ponse, K.; Friedrich, St.; Frommberger, F.; Funke, Ch.; Gottschall, M.; Gridnev, A.; Grüner, M.; Goertz, St.; Gutz, E.; Hammann, Ch.; Hannappel, J.; Hannen, V.; Herick, J.; Hillert, W.; Hoffmeister, Ph.; Honisch, Ch.; Jahn, O.; Jude, T.; Käser, A.; Kaiser, D.; Kalinowsky, H.; Kalischewski, F.; Klassen, P.; Keshelashvili, I.; Klein, F.; Klempt, E.; Koop, K.; Krusche, B.; Kube, M.; Lang, M.; Lopatin, I.; Makonyi, K.; Messi, F.; Metag, V.; Meyer, W.; Müller, J.; Nanova, M.; Nikonov, V.; Novinski, D.; Novotny, R.; Piontek, D.; Reeve, S.; Rosenbaum, Ch.; Roth, B.; Reicherz, G.; Rostomyan, T.; Runkel, St.; Sarantsev, A.; Schmidt, Ch.; Schmieden, H.; Schmitz, R.; Seifen, T.; Sokhoyan, V.; Thämer, Ph.; Thiel, A.; Thoma, U.; Urban, M.; van Pee, H.; Walther, D.; Wendel, Ch.; Wiedner, U.; Wilson, A.; Winnebeck, A.; Witthauer, L.

    2015-09-01

    Data on the polarization observables T, P, and H for the reaction γp → pπ0 are reported. Compared to earlier data from other experiments, our data are more precise and extend the covered range in energy and angle substantially. The results were extracted from azimuthal asymmetries measured using a transversely polarized target and linearly polarized photons. The data were taken at the Bonn electron stretcher accelerator ELSA with the CBELSA/TAPS detector. Within the Bonn-Gatchina partial wave analysis, the new polarization data lead to a significant narrowing of the error band for the multipoles for neutral-pion photoproduction.

  16. Modeling electron density distributions from X-ray diffraction to derive optical properties: constrained wavefunction versus multipole refinement.

    PubMed

    Hickstein, Daniel D; Cole, Jacqueline M; Turner, Michael J; Jayatilaka, Dylan

    2013-08-14

    The rational design of next-generation optical materials requires an understanding of the connection between molecular structure and the solid-state optical properties of a material. A fundamental challenge is to utilize the accurate structural information provided by X-ray diffraction to explain the properties of a crystal. For years, the multipole refinement has been the workhorse technique for transforming high-resolution X-ray diffraction datasets into the detailed electron density distribution of crystalline material. However, the electron density alone is not sufficient for a reliable calculation of the nonlinear optical properties of a material. Recently, the X-ray constrained wavefunction refinement has emerged as a viable alternative to the multipole refinement, offering several potential advantages, including the calculation of a wide range of physical properties and seeding the refinement process with a physically reasonable starting point. In this study, we apply both the multipole refinement and the X-ray constrained wavefunction technique to four molecules with promising nonlinear optical properties and diverse structural motifs. In general, both techniques obtain comparable figures of merit and generate largely similar electron densities, demonstrating the wide applicability of the X-ray constrained wavefunction method. However, there are some systematic differences between the electron densities generated by each technique. Importantly, we find that the electron density generated using the X-ray constrained wavefunction method is dependent on the exact location of the nuclei. The X-ray constrained wavefunction refinement makes smaller changes to the wavefunction when coordinates from the Hartree-Fock-based Hirshfeld atom refinement are employed rather than coordinates from the multipole refinement, suggesting that coordinates from the Hirshfeld atom refinement allow the X-ray constrained wavefunction method to produce more accurate wavefunctions. We

  17. CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY: Inverse computation for cardiac sources using single current dipole and current multipole models

    NASA Astrophysics Data System (ADS)

    Wang, Qian; Ma, Ping; Lu, Hong; Tang, Xue-Zheng; Hua, Ning; Tang, Fa-Kuan

    2009-12-01

    Two cardiac functional models are constructed in this paper. One is a single current model and the other is a current multipole model. Parameters denoting the properties of these two models are calculated by a least-square fit to the measurements using a simulated annealing algorithm. The measured signals are detected at 36 observation nodes by a superconducting quantum interference device (SQUID). By studying the trends of position, orientation and magnitude of the single current dipole model and the current multipole model in the QRS complex during one time span and comparing the reconstructed magnetocardiography (MCG) of these two cardiac models, we find that the current multipole model is a more appropriate model to represent cardiac electrophysiological activity.

  18. Random-test multipole analysis of two-body (γ,p) and (γ,n) reactions of 4He nuclear disintegration

    NASA Astrophysics Data System (ADS)

    Lyakhno, Yu. P.; Dogyust, I. V.; Gorbenko, E. S.; Lyakhno, V. Yu.; Zub, S. S.

    2007-01-01

    The angular dependence of azimuthal asymmetry of cross sections for the 4He( γ→,p)T and 4He( γ→,n) 3He reactions was measured at linearly polarized photon energies of 40, 60 and 80 MeV. With the data obtained as the basis and using the previously measured differential cross sections, a multipole analysis of the reactions was performed in the E1, E2 and M1 approximation. The cross sections for the multipole transition and their errors were estimated by multiply solving the set of equations that relate the Legendre coefficients to the multipole amplitude moduli. Cross sections for spin S=1 transitions of the final-state particles were determined.

  19. Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

    NASA Technical Reports Server (NTRS)

    Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.

    1991-01-01

    The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

  20. Gravitational bending of light by planetary multipoles and its measurement with microarcsecond astronomical interferometers

    SciTech Connect

    Kopeikin, Sergei M.; Makarov, Valeri V.

    2007-03-15

    General-relativistic deflection of light by mass, dipole, and quadrupole moments of the gravitational field of a moving massive planet in the solar system is derived in the approximation of the linearized Einstein equations. All terms of order 1 {mu}as are taken into account, parametrized, and classified in accordance with their physical origin. The monopolar light-ray deflection, modulated by the radial Doppler effect, is associated with the total mass and radial velocity of the gravitating body. It displaces the apparent positions of stars in the sky plane radially away from the origin of the celestial coordinates associated with the planet. The dipolar deflection of light is due to a translational mismatch of the center of mass of the planet and the origin of the planetary coordinates caused by the inaccuracy of planetary ephemeris. It can also originate from the difference between the null cone for light and that for gravity that is not allowed in general relativity but can exist in some of the alternative theories of gravity. The dipolar gravity field pulls the apparent position of a star in the plane of the sky in both radial and orthoradial directions with respect to the origin of the coordinates. The quadrupolar deflection of light is caused by the physical oblateness, J{sub 2}, of the planet, but in any practical experiment it will have an admixture of the translation-dependent quadrupole due to inaccuracy of planetary ephemeris. This leads to a bias in the estimated value of J{sub 2} that should be minimized by applying an iterative data reduction method designed to disentangle the different multipole moments and to fit out the translation-dependent dipolar and quadrupolar components of light deflection. The method of microarcsecond interferometric astrometry has the potential of greatly improving the planetary ephemerides, getting unbiased measurements of planetary quadrupoles, and of thoroughly testing the null-cone structure of the gravitational field

  1. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    PubMed Central

    Lin, Dejun

    2015-01-01

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  2. Generalized and efficient algorithm for computing multipole energies and gradients based on Cartesian tensors

    SciTech Connect

    Lin, Dejun

    2015-09-21

    Accurate representation of intermolecular forces has been the central task of classical atomic simulations, known as molecular mechanics. Recent advancements in molecular mechanics models have put forward the explicit representation of permanent and/or induced electric multipole (EMP) moments. The formulas developed so far to calculate EMP interactions tend to have complicated expressions, especially in Cartesian coordinates, which can only be applied to a specific kernel potential function. For example, one needs to develop a new formula each time a new kernel function is encountered. The complication of these formalisms arises from an intriguing and yet obscured mathematical relation between the kernel functions and the gradient operators. Here, I uncover this relation via rigorous derivation and find that the formula to calculate EMP interactions is basically invariant to the potential kernel functions as long as they are of the form f(r), i.e., any Green’s function that depends on inter-particle distance. I provide an algorithm for efficient evaluation of EMP interaction energies, forces, and torques for any kernel f(r) up to any arbitrary rank of EMP moments in Cartesian coordinates. The working equations of this algorithm are essentially the same for any kernel f(r). Recently, a few recursive algorithms were proposed to calculate EMP interactions. Depending on the kernel functions, the algorithm here is about 4–16 times faster than these algorithms in terms of the required number of floating point operations and is much more memory efficient. I show that it is even faster than a theoretically ideal recursion scheme, i.e., one that requires 1 floating point multiplication and 1 addition per recursion step. This algorithm has a compact vector-based expression that is optimal for computer programming. The Cartesian nature of this algorithm makes it fit easily into modern molecular simulation packages as compared with spherical coordinate-based algorithms. A

  3. Nondiffractive feature of γN → ρ±N with ρ-meson electromagnetic multipole moments

    NASA Astrophysics Data System (ADS)

    Yu, Byung-Geel; Kong, Kook-Jin

    2017-02-01

    We investigate photoproduction of charged ρ off the nucleon using ρ (770) + π (140) Regge pole exchanges by considering the ρ-meson electromagnetic multipole moments. The significance of the Ward identity at the γρρ vertex is emphasized for current conservation in the process. Given π exchange with the well-known coupling constants for γπρ and πNN, we analyze the role of the ρ exchange in the γp →ρ+ n and γn →ρ- p processes without model-dependences except for the magnetic moment μρ± = ± 2.01 and electric quadrupole moment Qρ± = ± 0.027 fm2 taken from theoretical estimates. The nondiffractive feature of both cross sections is reproduced with a rapid decrease beyond the resonance region by the dominance of π exchange over the ρ. Cross sections for differential and density matrix elements are presented to compare with existing data. The parity and photon polarization asymmetries are predicted to demonstrate the apparent roles of the ρ-meson electromagnetic multipole moments.

  4. Tunable Lattice Coupling of Multipole Plasmon Modes and Near-Field Enhancement in Closely Spaced Gold Nanorod Arrays

    PubMed Central

    Huang, Yu; Zhang, Xian; Ringe, Emilie; Hou, Mengjing; Ma, Lingwei; Zhang, Zhengjun

    2016-01-01

    Considering the nanogap and lattice effects, there is an attractive structure in plasmonics: closely spaced metallic nanoarrays. In this work, we demonstrate experimentally and theoretically the lattice coupling of multipole plasmon modes for closely spaced gold nanorod arrays, offering a new insight into the higher order cavity modes coupled with each other in the lattice. The resonances can be greatly tuned by changes in inter-rod gaps and nanorod heights while the influence of the nanorod diameter is relatively insignificant. Experimentally, pronounced suppressions of the reflectance are observed. Meanwhile, the near-field enhancement can be further enhanced, as demonstrated through surface enhanced Raman scattering (SERS). We then confirm the correlation between the near-field and far-field plasmonic responses, which is significantly important for maximizing the near-field enhancement at a specific excitation wavelength. This lattice coupling of multipole plasmon modes is of broad interest not only for SERS but also for other plasmonic applications, such as subwavelength imaging or metamaterials. PMID:26983501

  5. A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

    NASA Astrophysics Data System (ADS)

    Wang, Han; Nakamura, Haruki; Fukuda, Ikuo

    2016-03-01

    We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm-1 for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.

  6. High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics

    PubMed Central

    Kuster, Daniel J.; Liu, Chengyu; Fang, Zheng; Ponder, Jay W.; Marshall, Garland R.

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.613 α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.613/10-, Némethy- or N-helix, is proposed. Due to the use of constraints from monopole

  7. High-resolution crystal structures of protein helices reconciled with three-centered hydrogen bonds and multipole electrostatics.

    PubMed

    Kuster, Daniel J; Liu, Chengyu; Fang, Zheng; Ponder, Jay W; Marshall, Garland R

    2015-01-01

    Theoretical and experimental evidence for non-linear hydrogen bonds in protein helices is ubiquitous. In particular, amide three-centered hydrogen bonds are common features of helices in high-resolution crystal structures of proteins. These high-resolution structures (1.0 to 1.5 Å nominal crystallographic resolution) position backbone atoms without significant bias from modeling constraints and identify Φ = -62°, ψ = -43 as the consensus backbone torsional angles of protein helices. These torsional angles preserve the atomic positions of α-β carbons of the classic Pauling α-helix while allowing the amide carbonyls to form bifurcated hydrogen bonds as first suggested by Némethy et al. in 1967. Molecular dynamics simulations of a capped 12-residue oligoalanine in water with AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications), a second-generation force field that includes multipole electrostatics and polarizability, reproduces the experimentally observed high-resolution helical conformation and correctly reorients the amide-bond carbonyls into bifurcated hydrogen bonds. This simple modification of backbone torsional angles reconciles experimental and theoretical views to provide a unified view of amide three-centered hydrogen bonds as crucial components of protein helices. The reason why they have been overlooked by structural biologists depends on the small crankshaft-like changes in orientation of the amide bond that allows maintenance of the overall helical parameters (helix pitch (p) and residues per turn (n)). The Pauling 3.6(13) α-helix fits the high-resolution experimental data with the minor exception of the amide-carbonyl electron density, but the previously associated backbone torsional angles (Φ, Ψ) needed slight modification to be reconciled with three-atom centered H-bonds and multipole electrostatics. Thus, a new standard helix, the 3.6(13/10)-, Némethy- or N-helix, is proposed. Due to the use of constraints from

  8. CMB quadrupole suppression. II. The early fast roll stage

    NASA Astrophysics Data System (ADS)

    Boyanovsky, D.; de Vega, H. J.; Sanchez, N. G.

    2006-12-01

    Within the effective field theory of inflation, an initialization of the classical dynamics of the inflaton with approximate equipartition between the kinetic and potential energy of the inflaton leads to a brief fast roll stage that precedes the slow roll regime. The fast roll stage leads to an attractive potential in the wave equations for the mode functions of curvature and tensor perturbations. The evolution of the inflationary perturbations is equivalent to the scattering by this potential and a useful dictionary between the scattering data and observables is established. Implementing methods from scattering theory we prove that this attractive potential leads to a suppression of the quadrupole moment for CMB and B-mode angular power spectra. The scale of the potential is determined by the Hubble parameter during slow roll. Within the effective field theory of inflation at the grand unification (GUT) energy scale we find that if inflation lasts a total number of e-folds Ntot˜59, there is a 10% 20% suppression of the CMB quadrupole and about 2% 4% suppression of the tensor quadrupole. The suppression of higher multipoles is smaller, falling off as 1/l2. The suppression is much smaller for Ntot>59, therefore if the observable suppression originates in the fast roll stage, there is the upper bound Ntot˜59.

  9. Combined complex-source beam and spherical-multipole analysis for the electromagnetic probing of conical structures

    NASA Astrophysics Data System (ADS)

    Klinkenbusch, Ludger; Brüns, Hendrik

    2016-11-01

    The paper addresses the combination of the spherical-multipole analysis in sphero-conal coordinates with a uniform complex-source beam (CSB) in order to analyze the scattering of a localized electromagnetic plane wave by any desired part of a perfectly conducting elliptic cone. The concept of uniform CSB is introduced and rigorously applied to the diffraction by a semi-infinite elliptic cone. The analysis takes into account the fact that the incident CSB does not satisfy the radiation condition. A new modal form of the Green's function for the elliptic cone is derived based on the principle that there is no energy loss to infinity. The numerical evaluation includes the scattered far fields of a CSB incident on the corner of a plane angular sector with different opening angles. xml:lang="fr"

  10. The impact of new polarization data from Bonn, Mainz and Jefferson Laboratory on $\\gamma p \\rightarrow \\pi N$ multipoles

    SciTech Connect

    Anisovich, A. V.; Beck, R.; Döring, M.; Gottschall, M.; Hartmann, J.; Kashevarov, V.; Klempt, E.; Nikonov, V.; Ostrick, M.; Ronchen, D.; Sarantsev, A.; Strakovsky, I.; Thiel, A.; Tiator, L.; Thoma, U.; Workman, R.; Wunderlich, Y.; MeiBner, Ulf -G.

    2016-09-16

    New data on pion-photoproduction off the proton have been included in the partial wave analyses Bonn-Gatchina and SAID and in the dynamical coupled-channel approach Julich-Bonn. All reproduce the recent new data well: the double polarization data for E, G, H, P and T in $\\gamma p \\to \\pi^0 p$ from ELSA, the beam asymmetry $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ and $\\pi^+ n$ from Jefferson Laboratory, and the precise new differential cross section and beam asymmetry data $\\Sigma$ for $\\gamma p \\to \\pi^0 p$ from MAMI. The new fit results for the multipoles are compared with predictions not taking into account the new data. Lastly, the mutual agreement is improved considerably but still far from being perfect.

  11. The impact of new polarization data from Bonn, Mainz and Jefferson Laboratory on $$\\gamma p \\rightarrow \\pi N$$ multipoles

    DOE PAGES

    Anisovich, A. V.; Beck, R.; Döring, M.; ...

    2016-09-16

    New data on pion-photoproduction off the proton have been included in the partial wave analyses Bonn-Gatchina and SAID and in the dynamical coupled-channel approach Julich-Bonn. All reproduce the recent new data well: the double polarization data for E, G, H, P and T inmore » $$\\gamma p \\to \\pi^0 p$$ from ELSA, the beam asymmetry $$\\Sigma$$ for $$\\gamma p \\to \\pi^0 p$$ and $$\\pi^+ n$$ from Jefferson Laboratory, and the precise new differential cross section and beam asymmetry data $$\\Sigma$$ for $$\\gamma p \\to \\pi^0 p$$ from MAMI. The new fit results for the multipoles are compared with predictions not taking into account the new data. Lastly, the mutual agreement is improved considerably but still far from being perfect.« less

  12. Implementation and application of a novel 2D magnetic twisting cytometry based on multi-pole electromagnet.

    PubMed

    Chen, La; Maybeck, Vanessa; Offenhäusser, Andreas; Krause, Hans-Joachim

    2016-06-01

    We implemented a novel 2D magnetic twisting cytometry (MTC) based on a previously reported multi-pole high permeability electromagnet, in which both the strength and direction of the twisting field can be controlled. Thanks to the high performance twisting electromagnet and the heterodyning technology, the measurement frequency has been extended to the 1 kHz range. In order to obtain high remanence of the ferromagnetic beads, a separate electromagnet with feedback control was adopted for the high magnetic field polarization. Our setup constitutes the first instrument which can be operated both in MTC mode and in magnetic tweezers (MT) mode. In this work, the mechanical properties of HL-1 cardiomyocytes were characterized in MTC mode. Both anisotropy and log-normal distribution of cell stiffness were observed, which agree with our previous results measured in MT mode. The response from these living cells at different frequencies can be fitted very well by the soft glassy rheology model.

  13. Active Plasma Resonance Spectroscopy: Evaluation of a fluiddynamic-model of the planar multipole resonance probe using functional analytic methods

    NASA Astrophysics Data System (ADS)

    Friedrichs, Michael; Brinkmann, Ralf Peter; Oberrath, Jens

    2016-09-01

    Measuring plasma parameters, e.g. electron density and electron temperature, is an important procedure to verify the stability and behavior of a plasma process. For this purpose the multipole resonance probe (MRP) represents a satisfying solution to measure the electron density. However the influence of the probe on the plasma through its physical presence makes it unattractive for some processes in industrial application. A solution to combine the benefits of the spherical MRP with the ability to integrate the probe into the plasma reactor is introduced by the planar model of the MRP. By coupling the model of the cold plasma with the maxwell equations for electrostatics an analytical model for the admittance of the plasma is derivated, adjusted to cylindrical geometry and solved analytically for the planar MRP using functional analytic methods.

  14. Some Considerations on Simple Non-Linear Magnetic Analysis-Based Optimum Design of Multi-Pole Permanent Magnet Machines

    NASA Astrophysics Data System (ADS)

    Kano, Yoshiaki; Kosaka, Takashi; Matsui, Nobuyuki

    This paper presents a simple non-linear magnetic analysis-based optimum design of a multi-pole permanent magnet machine as an assistant design tool of 3D-FEM. The proposed analysis is based on the equivalent magnetic circuit and the air gap permeance model between the stator and rotor teeth of the motor, taking into account the local magnetic saturation in the pointed end of teeth. The availability of the proposed analysis is verified by comparing with 3D-FEM analysis from the standpoints of the torque calculation accuracy for the variations of design free parameter and the computation time. After verification, the proposed analysis-based optimum design of the dimensions of permanent magnet is examined, by which the minimization of magnet volume is realized while keeping torque/current ratio at the specified value.

  15. Fast superposition T-matrix solution for clusters with arbitrarily-shaped constituent particles

    NASA Astrophysics Data System (ADS)

    Markkanen, Johannes; Yuffa, Alex J.

    2017-03-01

    A fast superposition T-matrix solution is formulated for electromagnetic scattering by a collection of arbitrarily-shaped inhomogeneous particles. The T-matrices for individual constituents are computed by expanding the Green's dyadic in the spherical vector wave functions and formulating a volume integral equation, where the equivalent electric current is the unknown and the spherical vector wave functions are treated as excitations. Furthermore, the volume integral equation and the superposition T-matrix are accelerated by the precorrected-FFT algorithm and the fast multipole algorithm, respectively. The approach allows for an efficient scattering analysis of the clusters and aggregates consisting of a large number of arbitrarily-shaped inhomogeneous particles.

  16. [Reconstituting evaluation methods based on both qualitative and quantitative paradigms].

    PubMed

    Miyata, Hiroaki; Okubo, Suguru; Yoshie, Satoru; Kai, Ichiro

    2011-01-01

    Debate about the relationship between quantitative and qualitative paradigms is often muddled and confusing and the clutter of terms and arguments has resulted in the concepts becoming obscure and unrecognizable. In this study we conducted content analysis regarding evaluation methods of qualitative healthcare research. We extracted descriptions on four types of evaluation paradigm (validity/credibility, reliability/credibility, objectivity/confirmability, and generalizability/transferability), and classified them into subcategories. In quantitative research, there has been many evaluation methods based on qualitative paradigms, and vice versa. Thus, it might not be useful to consider evaluation methods of qualitative paradigm are isolated from those of quantitative methods. Choosing practical evaluation methods based on the situation and prior conditions of each study is an important approach for researchers.

  17. Discontinuous Galerkin method based on non-polynomial approximation spaces

    SciTech Connect

    Yuan Ling . E-mail: lyuan@dam.brown.edu; Shu Chiwang . E-mail: shu@dam.brown.edu

    2006-10-10

    In this paper, we develop discontinuous Galerkin (DG) methods based on non-polynomial approximation spaces for numerically solving time dependent hyperbolic and parabolic and steady state hyperbolic and elliptic partial differential equations (PDEs). The algorithm is based on approximation spaces consisting of non-polynomial elementary functions such as exponential functions, trigonometric functions, etc., with the objective of obtaining better approximations for specific types of PDEs and initial and boundary conditions. It is shown that L {sup 2} stability and error estimates can be obtained when the approximation space is suitably selected. It is also shown with numerical examples that a careful selection of the approximation space to fit individual PDE and initial and boundary conditions often provides more accurate results than the DG methods based on the polynomial approximation spaces of the same order of accuracy.

  18. Fast algorithm for transient current through open quantum systems

    NASA Astrophysics Data System (ADS)

    Cheung, King Tai; Fu, Bin; Yu, Zhizhou; Wang, Jian

    2017-03-01

    Transient current calculation is essential to study the response time and capture the peak transient current for preventing meltdown of nanochips in nanoelectronics. Its calculation is known to be extremely time consuming with the best scaling T N3 where N is the dimension of the device and T is the number of time steps. The dynamical response of the system is usually probed by sending a steplike pulse and monitoring its transient behavior. Here, we provide a fast algorithm to study the transient behavior due to the steplike pulse. This algorithm consists of two parts: algorithm I reduces the computational complexity to T0N3 for large systems as long as T fast multipole technique and achieves scaling T0N3 whenever T

  19. Fast time variations of supernova neutrino fluxes and their detectability

    SciTech Connect

    Lund, Tina; Marek, Andreas; Janka, Hans-Thomas; Lunardini, Cecilia; Raffelt, Georg

    2010-09-15

    In the delayed explosion scenario of core-collapse supernovae, the accretion phase shows pronounced convective overturns and a low-multipole hydrodynamic instability, the standing accretion shock instability. These effects imprint detectable fast time variations on the emerging neutrino flux. Among existing detectors, IceCube is best suited to this task, providing an event rate of {approx}1000 ms{sup -1} during the accretion phase for a fiducial SN distance of 10 kpc, comparable to what could be achieved with a megaton water Cherenkov detector. If the standing accretion shock instability activity lasts for several hundred ms, a Fourier component with an amplitude of 1% of the average signal clearly sticks out from the shot noise. We analyze in detail the output of axially symmetric hydrodynamical simulations that predict much larger amplitudes up to frequencies of a few hundred Hz. If these models are roughly representative for realistic SNe, fast time variations of the neutrino signal are easily detectable in IceCube or future megaton-class instruments. We also discuss the information that could be deduced from such a measurement about the physics in the SN core and the explosion mechanism of the SN.

  20. FSM model correlation identification method based on invert-repeated m-sequence

    NASA Astrophysics Data System (ADS)

    Lei, Luo-lan; Wang, Qiang

    2014-09-01

    Fast steering mirror (FSM) is one of the most important components in electro-optical tracking system and access to FSM model is the basis for controlling and fault diagnosis. This paper presented a correlation identification method based on Invert-Repeated m-sequence which can be used in the electro-optical tracking system to achieve the model of FSM under low sampling rate. Firstly, this article discussed the properties of the Invert-Repeated m-sequence and program implemented in matlab language, then analyzed the principle of correlation identification method based on Invert-Repeated m-sequence by utilizing Wiener-Hopf equation which is simple to achieve with strong anti-jamming capability and small perturbations on the system. Finally, a FSM model with the experiment data got by Dynamic Signal Analyzer was built in Matlab/Simulink and identified by the method mentioned in the paper. The experiment showed that correlation identification method which has certain actual application value, based on Invert-Repeated m-sequence can obtain more accurate recognition results even if the FSM system's output signal contained large variance noise.

  1. Fast data parallel polygon rendering

    SciTech Connect

    Ortega, F.A.; Hansen, C.D.

    1993-09-01

    This paper describes a parallel method for polygonal rendering on a massively parallel SIMD machine. This method, based on a simple shading model, is targeted for applications which require very fast polygon rendering for extremely large sets of polygons such as is found in many scientific visualization applications. The algorithms described in this paper are incorporated into a library of 3D graphics routines written for the Connection Machine. The routines are implemented on both the CM-200 and the CM-5. This library enables a scientists to display 3D shaded polygons directly from a parallel machine without the need to transmit huge amounts of data to a post-processing rendering system.

  2. Fast food (image)

    MedlinePlus

    Fast foods are quick, reasonably priced, and readily available alternatives to home cooking. While convenient and economical for a busy lifestyle, fast foods are typically high in calories, fat, saturated ...

  3. Is fast food addictive?

    PubMed

    Garber, Andrea K; Lustig, Robert H

    2011-09-01

    Studies of food addiction have focused on highly palatable foods. While fast food falls squarely into that category, it has several other attributes that may increase its salience. This review examines whether the nutrients present in fast food, the characteristics of fast food consumers or the presentation and packaging of fast food may encourage substance dependence, as defined by the American Psychiatric Association. The majority of fast food meals are accompanied by a soda, which increases the sugar content 10-fold. Sugar addiction, including tolerance and withdrawal, has been demonstrated in rodents but not humans. Caffeine is a "model" substance of dependence; coffee drinks are driving the recent increase in fast food sales. Limited evidence suggests that the high fat and salt content of fast food may increase addictive potential. Fast food restaurants cluster in poorer neighborhoods and obese adults eat more fast food than those who are normal weight. Obesity is characterized by resistance to insulin, leptin and other hormonal signals that would normally control appetite and limit reward. Neuroimaging studies in obese subjects provide evidence of altered reward and tolerance. Once obese, many individuals meet criteria for psychological dependence. Stress and dieting may sensitize an individual to reward. Finally, fast food advertisements, restaurants and menus all provide environmental cues that may trigger addictive overeating. While the concept of fast food addiction remains to be proven, these findings support the role of fast food as a potentially addictive substance that is most likely to create dependence in vulnerable populations.

  4. A chest-shape target automatic detection method based on Deformable Part Models

    NASA Astrophysics Data System (ADS)

    Zhang, Mo; Jin, Weiqi; Li, Li

    2016-10-01

    Automatic weapon platform is one of the important research directions at domestic and overseas, it needs to accomplish fast searching for the object to be shot under complex background. Therefore, fast detection for given target is the foundation of further task. Considering that chest-shape target is common target of shoot practice, this paper treats chestshape target as the target and studies target automatic detection method based on Deformable Part Models. The algorithm computes Histograms of Oriented Gradient(HOG) features of the target and trains a model using Latent variable Support Vector Machine(SVM); In this model, target image is divided into several parts then we can obtain foot filter and part filters; Finally, the algorithm detects the target at the HOG features pyramid with method of sliding window. The running time of extracting HOG pyramid with lookup table can be shorten by 36%. The result indicates that this algorithm can detect the chest-shape target in natural environments indoors or outdoors. The true positive rate of detection reaches 76% with many hard samples, and the false positive rate approaches 0. Running on a PC (Intel(R)Core(TM) i5-4200H CPU) with C++ language, the detection time of images with the resolution of 640 × 480 is 2.093s. According to TI company run library about image pyramid and convolution for DM642 and other hardware, our detection algorithm is expected to be implemented on hardware platform, and it has application prospect in actual system.

  5. Dipole and multipole models of dielectrophoresis for a non-negligible particle size-simulations and experiments.

    PubMed

    Michálek, Tomáš; Zemánek, Jiří

    2017-03-16

    Mathematical models of dielectrophoresis play an important role in the design of experiments, analysis of results, and even operation of some devices. In this paper, we test the accuracy of existing models in both simulations and laboratory experiments. We test the accuracy of the most common model that involves a point-dipole approximation of the induced field, when the small-particle assumption is broken. In simulations, comparisons against a model based on the Maxwell stress tensor show that even the point-dipole approximation provides good results for a large particle close to the electrodes. In addition, we study a refinement of the model offered by multipole approximations (quadrupole, and octupole). We also show that the voltages on the electrodes influence the error of the model because they affect the positions of the field nulls and the nulls of the higher-order derivatives. Experiments with a parallel electrode array and a polystyrene microbead reveal that the models predict the force with an error that cannot be eliminated even with the most accurate model. Nonetheless, it is acceptable for some purposes such as a model-based control system design. This article is protected by copyright. All rights reserved.

  6. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    SciTech Connect

    Bereau, Tristan; Lilienfeld, O. Anatole von

    2014-07-21

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R{sup 6} correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  7. Modeling of piezoelectric energy extraction in a thermoacoustic engine with multi-pole time-domain impedance

    NASA Astrophysics Data System (ADS)

    Lin, Jeffrey; Scalo, Carlo; Hesselink, Lambertus

    2015-11-01

    We have carried out the first high-fidelity Navier-Stokes simulation of a complete thermoacoustic engine with piezoelectric energy extraction. The standing-wave thermoacoustic piezoelectric (TAP) engine model comprises a 51 cm long cylindrical resonator, containing a thermoacoustic stack on one end and capped by a PZT-5A piezoelectric diaphragm on the other end, tuned to the frequency of the thermoacoustically-amplified mode (388 Hz). A multi-pole broadband time-domain impedance model has been adopted to accurately simulate the measured electromechanical properties of the piezoelectric diaphragm. Simulations are first carried out from quasi-quiescent conditions to a limit cycle, with varying temperature gradients and stack configurations. Stack geometry and boundary layers are fully resolved. Acoustic energy extraction is then activated, achieving a new limit cycle at lower pressure amplitudes. The scaling of the modeled electrical power output and attainable thermal-to-electric energy conversion efficiencies are discussed. Limitations of extending a quasi-one-dimensional linear approximation based on Rott's theory to a (low amplitude) limit cycle are discussed, as well as nonlinear effects such as thermoacoustic energy transport and viscous dissipation.

  8. Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

    NASA Astrophysics Data System (ADS)

    Bereau, Tristan; von Lilienfeld, O. Anatole

    2014-07-01

    We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as many-body dispersion effects on intermolecular potential energies. We also estimate contributions from multipole electrostatics and compare them to dispersion. We assess the performance of the resulting intermolecular interaction model from dispersion and electrostatics for more than 1300 neutral and charged, small organic molecular dimers. Applications to water clusters, the benzene crystal, the anti-cancer drug ellipticine—intercalated between two Watson-Crick DNA base pairs, as well as six macro-molecular host-guest complexes highlight the potential of this method and help to identify points of future improvement. The mean absolute error made by the combination of static electrostatics with many-body dispersion reduces at larger distances, while it plateaus for two-body dispersion, in conflict with the common assumption that the simple 1/R6 correction will yield proper dissociative tails. Overall, the method achieves an accuracy well within conventional molecular force fields while exhibiting a simple parametrization protocol.

  9. Characterization of low-pressure microwave and radio frequency discharges in oxygen applying optical emission spectroscopy and multipole resonance probe

    NASA Astrophysics Data System (ADS)

    Steves, Simon; Styrnoll, Tim; Mitschker, Felix; Bienholz, Stefan; Nikita, Bibinov; Awakowicz, Peter

    2013-11-01

    Optical emission spectroscopy (OES) and multipole resonance probe (MRP) are adopted to characterize low-pressure microwave (MW) and radio frequency (RF) discharges in oxygen. In this context, both discharges are usually applied for the deposition of permeation barrier SiOx films on plastic foils or the inner surface of plastic bottles. For technological reasons the MW excitation is modulated and a continuous wave (cw) RF bias is used. The RF voltage produces a stationary low-density plasma, whereas the high-density MW discharge is pulsed. For the optimization of deposition process and the quality of the deposited barrier films, plasma conditions are characterized using OES and MRP. To simplify the comparison of applied diagnostics, both MW and RF discharges are studied separately in cw mode. The OES and MRP diagnostic methods complement each other and provide reliable information about electron density and electron temperature. In the MW case, electron density amounts to ne = (1.25 ± 0.26) × 1017 m-3, and kTe to 1.93 ± 0.20 eV, in the RF case ne = (6.8 ± 1.8)×1015 m-3 and kTe = 2.6 ± 0.35 eV. The corresponding gas temperatures are 760±40 K and 440±20 K.

  10. Communication: Accurate higher-order van der Waals coefficients between molecules from a model dynamic multipole polarizability

    SciTech Connect

    Tao, Jianmin; Rappe, Andrew M.

    2016-01-21

    Due to the absence of the long-range van der Waals (vdW) interaction, conventional density functional theory (DFT) often fails in the description of molecular complexes and solids. In recent years, considerable progress has been made in the development of the vdW correction. However, the vdW correction based on the leading-order coefficient C{sub 6} alone can only achieve limited accuracy, while accurate modeling of higher-order coefficients remains a formidable task, due to the strong non-additivity effect. Here, we apply a model dynamic multipole polarizability within a modified single-frequency approximation to calculate C{sub 8} and C{sub 10} between small molecules. We find that the higher-order vdW coefficients from this model can achieve remarkable accuracy, with mean absolute relative deviations of 5% for C{sub 8} and 7% for C{sub 10}. Inclusion of accurate higher-order contributions in the vdW correction will effectively enhance the predictive power of DFT in condensed matter physics and quantum chemistry.

  11. Dependence of the probabilities of the electric-multipole electron transitions in W{sup 24+} on multipolarity

    SciTech Connect

    Gaigalas, Gediminas; Rudzikas, Zenonas; Rynkun, Pavel; Alkauskas, Andrius

    2011-03-15

    Usually it is accepted that the probabilities of the electric-multipole electron transitions are rapidly decreasing functions of their multipolarity. Therefore while calculating the probabilities of electronic transitions between the configurations of certain chosen parities, it seems sufficient to take into account the first nonzero term, i.e., to consider the electron transitions of lowest multipolarity permitted by the exact selection rules. This paper aims at verifying this assumption on the example of electric-octupole transitions in W{sup 24+} ion. For this purpose the large-scale multiconfiguration Hartree-Fock and Dirac-Fock calculations have been performed for the configurations [Kr]4d{sup 10}4f{sup 4} and [Kr]4d{sup 10}4f{sup 3}5s energy levels of W{sup 24+} ion. The relativistic corrections were taken into account in the quasirelativistic Breit-Pauli and fully relativistic Breit (taking into account QED effects) approximations. The role of correlation, relativistic, and QED corrections is discussed. Line strengths, oscillator strengths, and transition probabilities in Coulomb and Babushkin gauges are presented for E1 and E3 transitions among these levels.

  12. Fast and parallel spectral transform algorithms for global shallow water models. Doctoral thesis

    SciTech Connect

    Jakob, R.

    1993-01-01

    The dissertation examines spectral transform algorithms for the solution of the shallow water equations on the sphere and studies their implementation and performance on shared memory vector multiprocessors. Beginning with the standard spectral transform algorithm in vorticity divergence form and its implementation in the Fortran based parallel programming language Force, two modifications are researched. First, the transforms and matrices associated with the meridional derivatives of the associated Legendre functions are replaced by corresponding operations with the spherical harmonic coefficients. Second, based on the fast Fourier transform and the fast multipole method, a lower complexity algorithm is derived that uses fast transformations between Legendre and interior Fourier nodes, fast surface spherical truncation and a fast spherical Helmholz solver. Because the global shallow water equations are similar to the horizontal dynamical component of general circulation models, the results can be applied to spectral transform numerical weather prediction and climate models. In general, the derived algorithms may speed up the solution of time dependent partial differential equations in spherical geometry.

  13. Integrative Physiology of Fasting.

    PubMed

    Secor, Stephen M; Carey, Hannah V

    2016-03-15

    Extended bouts of fasting are ingrained in the ecology of many organisms, characterizing aspects of reproduction, development, hibernation, estivation, migration, and infrequent feeding habits. The challenge of long fasting episodes is the need to maintain physiological homeostasis while relying solely on endogenous resources. To meet that challenge, animals utilize an integrated repertoire of behavioral, physiological, and biochemical responses that reduce metabolic rates, maintain tissue structure and function, and thus enhance survival. We have synthesized in this review the integrative physiological, morphological, and biochemical responses, and their stages, that characterize natural fasting bouts. Underlying the capacity to survive extended fasts are behaviors and mechanisms that reduce metabolic expenditure and shift the dependency to lipid utilization. Hormonal regulation and immune capacity are altered by fasting; hormones that trigger digestion, elevate metabolism, and support immune performance become depressed, whereas hormones that enhance the utilization of endogenous substrates are elevated. The negative energy budget that accompanies fasting leads to the loss of body mass as fat stores are depleted and tissues undergo atrophy (i.e., loss of mass). Absolute rates of body mass loss scale allometrically among vertebrates. Tissues and organs vary in the degree of atrophy and downregulation of function, depending on the degree to which they are used during the fast. Fasting affects the population dynamics and activities of the gut microbiota, an interplay that impacts the host's fasting biology. Fasting-induced gene expression programs underlie the broad spectrum of integrated physiological mechanisms responsible for an animal's ability to survive long episodes of natural fasting.

  14. A online credit evaluation method based on AHP and SPA

    NASA Astrophysics Data System (ADS)

    Xu, Yingtao; Zhang, Ying

    2009-07-01

    Online credit evaluation is the foundation for the establishment of trust and for the management of risk between buyers and sellers in e-commerce. In this paper, a new credit evaluation method based on the analytic hierarchy process (AHP) and the set pair analysis (SPA) is presented to determine the credibility of the electronic commerce participants. It solves some of the drawbacks found in classical credit evaluation methods and broadens the scope of current approaches. Both qualitative and quantitative indicators are considered in the proposed method, then a overall credit score is achieved from the optimal perspective. In the end, a case analysis of China Garment Network is provided for illustrative purposes.

  15. A three-dimensional fast solver for arbitrary vorton distributions

    SciTech Connect

    Strickland, J.H.; Baty, R.S.

    1994-05-01

    A method which is capable of an efficient calculation of the three-dimensional flow field produced by a large system of vortons (discretized regions of vorticity) is presented in this report. The system of vortons can, in turn, be used to model body surfaces, container boundaries, free-surfaces, plumes, jets, and wakes in unsteady three-dimensional flow fields. This method takes advantage of multipole and local series expansions which enables one to make calculations for interactions between groups of vortons which are in well-separated spatial domains rather than having to consider interactions between every pair of vortons. In this work, series expansions for the vector potential of the vorton system are obtained. From such expansions, the three components of velocity can be obtained explicitly. A Fortran computer code FAST3D has been written to calculate the vector potential and the velocity components at selected points in the flow field. In this code, the evaluation points do not have to coincide with the location of the vortons themselves. Test cases have been run to benchmark the truncation errors and CPU time savings associated with the method. Non-dimensional truncation errors for the magnitudes of the vector potential and velocity fields are on the order of 10{sup {minus}4}and 10{sup {minus}3} respectively. Single precision accuracy produces errors in these quantities of up to 10{sup {minus}5}. For less than 1,000 to 2,000 vortons in the field, there is virtually no CPU time savings with the fast solver. For 100,000 vortons in the flow, the fast solver obtains solutions in 1 % to 10% of the time required for the direct solution technique depending upon the configuration.

  16. Fast wave current drive

    SciTech Connect

    Goree, J.; Ono, M.; Colestock, P.; Horton, R.; McNeill, D.; Park, H.

    1985-07-01

    Fast wave current drive is demonstrated in the Princeton ACT-I toroidal device. The fast Alfven wave, in the range of high ion-cyclotron harmonics, produced 40 A of current from 1 kW of rf power coupled into the plasma by fast wave loop antenna. This wave excites a steady current by damping on the energetic tail of the electron distribution function in the same way as lower-hybrid current drive, except that fast wave current drive is appropriate for higher plasma densities.

  17. fast-matmul

    SciTech Connect

    Grey Ballard, Austin Benson

    2014-11-26

    This software provides implementations of fast matrix multiplication algorithms. These algorithms perform fewer floating point operations than the classical cubic algorithm. The software uses code generation to automatically implement the fast algorithms based on high-level descriptions. The code serves two general purposes. The first is to demonstrate that these fast algorithms can out-perform vendor matrix multiplication algorithms for modest problem sizes on a single machine. The second is to rapidly prototype many variations of fast matrix multiplication algorithms to encourage future research in this area. The implementations target sequential and shared memory parallel execution.

  18. A Novel Camera Calibration Method Based on Polar Coordinate

    PubMed Central

    Gai, Shaoyan; Da, Feipeng; Fang, Xu

    2016-01-01

    A novel calibration method based on polar coordinate is proposed. The world coordinates are expressed in the form of polar coordinates, which are converted to world coordinates in the calibration process. In the beginning, the calibration points are obtained in polar coordinates. By transformation between polar coordinates and rectangular coordinates, the points turn into form of rectangular coordinates. Then, the points are matched with the corresponding image coordinates. At last, the parameters are obtained by objective function optimization. By the proposed method, the relationships between objects and cameras are expressed in polar coordinates easily. It is suitable for multi-camera calibration. Cameras can be calibrated with fewer points. The calibration images can be positioned according to the location of cameras. The experiment results demonstrate that the proposed method is an efficient calibration method. By the method, cameras are calibrated conveniently with high accuracy. PMID:27798651

  19. A Triangle Mesh Standardization Method Based on Particle Swarm Optimization

    PubMed Central

    Duan, Liming; Bai, Yang; Wang, Haoyu; Shao, Hui; Zhong, Siyang

    2016-01-01

    To enhance the triangle quality of a reconstructed triangle mesh, a novel triangle mesh standardization method based on particle swarm optimization (PSO) is proposed. First, each vertex of the mesh and its first order vertices are fitted to a cubic curve surface by using least square method. Additionally, based on the condition that the local fitted surface is the searching region of PSO and the best average quality of the local triangles is the goal, the vertex position of the mesh is regulated. Finally, the threshold of the normal angle between the original vertex and regulated vertex is used to determine whether the vertex needs to be adjusted to preserve the detailed features of the mesh. Compared with existing methods, experimental results show that the proposed method can effectively improve the triangle quality of the mesh while preserving the geometric features and details of the original mesh. PMID:27509129

  20. Relativistic many-body calculations of lifetimes, rates, and line strengths of multipole transitions between 3l-1 4l' states in Ni-like ions

    SciTech Connect

    Safronova, U I; Safronova, A S; Beiersdorfer, P

    2007-10-08

    Transition rates and line strengths are calculated for electric-multipole (E2 and E3) and magnetic-multipole (M1, M2, and M3) transitions between 3s{sup 2}3p{sup 6}3d{sup 10}, 3s{sup 2}3p{sup 6}3d{sup 9}4l, 3s{sup 2}3p{sup 5}3d{sup 10}4l, and 3s3p{sup 6}3d{sup 10}4l states (with 4l = 4s, 4p, 4d, and 4f) in Ni-like ions with the nuclear charges ranging from Z = 34 to 100. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate retarded multipole matrix elements. Transition energies used in the calculation of line strengths and transition rates are from second-order RMBPT. Lifetimes of the 3s{sup 2}3p{sup 6}3d{sup 9}4s levels are given for Z = 34-100. Taking into account that calculations were performed in a very broad range of Z, most of the data are presented in graphs as Z-dependencies. The full set of data is given only for Ni-like W ion. In addition, we also give complete results for the 3d4s{sup 3}D{sub 2}-3d4s {sup 3}D{sub 1} magnetic-dipole transition, as the transition may be observed in future experiments, which measure both transition energies and radiative rates. These atomic data are important in the modeling of radiation spectra from Ni-like multiply-charged ions generated in electron beam ion trap experiments as well as for laboratory plasma diagnostics including fusion research.

  1. Magnetic multipole induced zero-rotation frequency bounce-resonant loss in a Penning-Malmberg trap used for antihydrogen trapping

    SciTech Connect

    Andresen, G. B.; Bertsche, W.; Butler, E.; Charlton, M.; Humphries, A. J.; Joergensen, L. V.; Kerrigan, S. J.; Madsen, N.; Werf, D. P. van der; Bray, C. C.; Chapman, S.; Fajans, J.; Keller, J.; Povilus, A.; Wurtele, J. S.; Cesar, C. L.; Lambo, R.; Fujiwara, M. C.; Gill, D. R.; Kurchaninov, L.

    2009-10-15

    In many antihydrogen trapping schemes, antiprotons held in a short-well Penning-Malmberg trap are released into a longer well. This process necessarily causes the bounce-averaged rotation frequency {omega}{sub r} of the antiprotons around the trap axis to pass through zero. In the presence of a transverse magnetic multipole, experiments and simulations show that many antiprotons (over 30% in some cases) can be lost to a hitherto unidentified bounce-resonant process when {omega}{sub r} is close to zero.

  2. Characterization of a Small Form Factor Multipole RGA for Process Chamber Monitoring and for Reduction in Time to Complete Routine Preventive Maintenance

    SciTech Connect

    Johnson, Ron; Winningham, Brannon; Schuur, John

    2008-11-03

    A small form-factor, multipole Residual Gas Analyzer (RGA) has been used to study steady state and post-PM conditions in an Axcelis GSD ion implanter. The RGA properties and specifications are discussed and data is presented to illustrate N{sub 2}, O{sub 2}, and H{sub 2}O pump-down curve characteristics. Baseline performance is compared to performance following invasive activities to determine applicability for eliminating explicit He leak checking requirements and for the determination of how quickly a machine may be returned to production. The target ion implanter was an Axcelis GSD/200E.

  3. Constraint on the cosmological f(R) model from the multipole power spectrum of the SDSS luminous red galaxy sample and prospects for a future redshift survey

    SciTech Connect

    Yamamoto, Kazuhiro; Nakamura, Gen; Narikawa, Tatsuya; Sato, Takahiro; Huetsi, Gert

    2010-05-15

    A constraint on the viable f(R) model is investigated by confronting theoretical predictions with the multipole power spectrum of the luminous red galaxy sample of the Sloan Digital Sky Survey, data release 7. We obtain a constraint on the Compton wavelength parameter of the f(R) model on the scales of cosmological large-scale structure. A prospect of constraining the Compton wavelength parameter with a future redshift survey is also investigated. The usefulness of the redshift-space distortion for testing the gravity theory on cosmological scales is demonstrated.

  4. Fast protein folding kinetics

    PubMed Central

    Gelman, Hannah; Gruebele, Martin

    2014-01-01

    Fast folding proteins have been a major focus of computational and experimental study because they are accessible to both techniques: they are small and fast enough to be reasonably simulated with current computational power, but have dynamics slow enough to be observed with specially developed experimental techniques. This coupled study of fast folding proteins has provided insight into the mechanisms which allow some proteins to find their native conformation well less than 1 ms and has uncovered examples of theoretically predicted phenomena such as downhill folding. The study of fast folders also informs our understanding of even “slow” folding processes: fast folders are small, relatively simple protein domains and the principles that govern their folding also govern the folding of more complex systems. This review summarizes the major theoretical and experimental techniques used to study fast folding proteins and provides an overview of the major findings of fast folding research. Finally, we examine the themes that have emerged from studying fast folders and briefly summarize their application to protein folding in general as well as some work that is left to do. PMID:24641816

  5. Fast and effective?

    PubMed

    Trueland, Jennifer

    2013-12-18

    The 5.2 diet involves two days of fasting each week. It is being promoted as the key to sustained weight loss, as well as wider health benefits, despite the lack of evidence on the long-term effects. Nurses need to support patients who wish to try intermittent fasting.

  6. fastKDE

    SciTech Connect

    O'Brien, Travis A.; Kashinath, Karthik

    2015-05-22

    This software implements the fast, self-consistent probability density estimation described by O'Brien et al. (2014, doi: ). It uses a non-uniform fast Fourier transform technique to reduce the computational cost of an objective and self-consistent kernel density estimation method.

  7. Fast optical pyrometry

    NASA Technical Reports Server (NTRS)

    Cezairliyan, Ared

    1988-01-01

    Design and operation of accurate millisecond and microsecond resolution optical pyrometers developed at the National Bureau of Standards during the last two decades are described. Results of tests are presented and estimates of uncertainties in temperature measurements are given. Calibration methods are discussed and examples of applications of fast pyrometry are given. Ongoing research in developing fast multiwavelength and spatial scanning pyrometers are summarized.

  8. Fast convolution quadrature for the wave equation in three dimensions

    NASA Astrophysics Data System (ADS)

    Banjai, L.; Kachanovska, M.

    2014-12-01

    This work addresses the numerical solution of time-domain boundary integral equations arising from acoustic and electromagnetic scattering in three dimensions. The semidiscretization of the time-domain boundary integral equations by Runge-Kutta convolution quadrature leads to a lower triangular Toeplitz system of size N. This system can be solved recursively in an almost linear time (O(Nlog2⁡N)), but requires the construction of O(N) dense spatial discretizations of the single layer boundary operator for the Helmholtz equation. This work introduces an improvement of this algorithm that allows to solve the scattering problem in an almost linear time. The new approach is based on two main ingredients: the near-field reuse and the application of data-sparse techniques. Exponential decay of Runge-Kutta convolution weights wnh(d) outside of a neighborhood of d≈nh (where h is a time step) allows to avoid constructing the near-field (i.e. singular and near-singular integrals) for most of the discretizations of the single layer boundary operators (near-field reuse). The far-field of these matrices is compressed with the help of data-sparse techniques, namely, H-matrices and the high-frequency fast multipole method. Numerical experiments indicate the efficiency of the proposed approach compared to the conventional Runge-Kutta convolution quadrature algorithm.

  9. Integrated navigation method based on inertial navigation system and Lidar

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoyue; Shi, Haitao; Pan, Jianye; Zhang, Chunxi

    2016-04-01

    An integrated navigation method based on the inertial navigational system (INS) and Lidar was proposed for land navigation. Compared with the traditional integrated navigational method and dead reckoning (DR) method, the influence of the inertial measurement unit (IMU) scale factor and misalignment was considered in the new method. First, the influence of the IMU scale factor and misalignment on navigation accuracy was analyzed. Based on the analysis, the integrated system error model of INS and Lidar was established, in which the IMU scale factor and misalignment error states were included. Then the observability of IMU error states was analyzed. According to the results of the observability analysis, the integrated system was optimized. Finally, numerical simulation and a vehicle test were carried out to validate the availability and utility of the proposed INS/Lidar integrated navigational method. Compared with the test result of a traditional integrated navigation method and DR method, the proposed integrated navigational method could result in a higher navigation precision. Consequently, the IMU scale factor and misalignment error were effectively compensated by the proposed method and the new integrated navigational method is valid.

  10. Warped document image correction method based on heterogeneous registration strategies

    NASA Astrophysics Data System (ADS)

    Tong, Lijing; Zhan, Guoliang; Peng, Quanyao; Li, Yang; Li, Yifan

    2013-03-01

    With the popularity of digital camera and the application requirement of digitalized document images, using digital cameras to digitalize document images has become an irresistible trend. However, the warping of the document surface impacts on the quality of the Optical Character Recognition (OCR) system seriously. To improve the warped document image's vision quality and the OCR rate, this paper proposed a warped document image correction method based on heterogeneous registration strategies. This method mosaics two warped images of the same document from different viewpoints. Firstly, two feature points are selected from one image. Then the two feature points are registered in the other image base on heterogeneous registration strategies. At last, image mosaics are done for the two images, and the best mosaiced image is selected by OCR recognition results. As a result, for the best mosaiced image, the distortions are mostly removed and the OCR results are improved markedly. Experimental results show that the proposed method can resolve the issue of warped document image correction more effectively.

  11. A novel duplicate images detection method based on PLSA model

    NASA Astrophysics Data System (ADS)

    Liao, Xiaofeng; Wang, Yongji; Ding, Liping; Gu, Jian

    2012-01-01

    Web image search results usually contain duplicate copies. This paper considers the problem of detecting and clustering duplicate images contained in web image search results. Detecting and clustering the duplicate images together facilitates users' viewing. A novel method is presented in this paper to detect and cluster duplicate images by measuring similarity between their topics. More specifically, images are viewed as documents consisting of visual words formed by vector quantizing the affine invariant visual features. Then a statistical model widely used in text domain, the PLSA(Probabilistic Latent Semantic Analysis) model, is utilized to map images into a probabilistic latent semantic space. Because the main content remains unchanged despite small digital alteration, duplicate images will be close to each other in the derived semantic space. Based on this, a simple clustering process can successfully detect duplicate images and cluster them together. Comparing to those methods based on comparison between hash value of visual words, this method is more robust to the visual feature level alteration posed on the images. Experiments demonstrates the effectiveness of this method.

  12. A novel duplicate images detection method based on PLSA model

    NASA Astrophysics Data System (ADS)

    Liao, Xiaofeng; Wang, Yongji; Ding, Liping; Gu, Jian

    2011-12-01

    Web image search results usually contain duplicate copies. This paper considers the problem of detecting and clustering duplicate images contained in web image search results. Detecting and clustering the duplicate images together facilitates users' viewing. A novel method is presented in this paper to detect and cluster duplicate images by measuring similarity between their topics. More specifically, images are viewed as documents consisting of visual words formed by vector quantizing the affine invariant visual features. Then a statistical model widely used in text domain, the PLSA(Probabilistic Latent Semantic Analysis) model, is utilized to map images into a probabilistic latent semantic space. Because the main content remains unchanged despite small digital alteration, duplicate images will be close to each other in the derived semantic space. Based on this, a simple clustering process can successfully detect duplicate images and cluster them together. Comparing to those methods based on comparison between hash value of visual words, this method is more robust to the visual feature level alteration posed on the images. Experiments demonstrates the effectiveness of this method.

  13. Novel crystal timing calibration method based on total variation

    NASA Astrophysics Data System (ADS)

    Yu, Xingjian; Isobe, Takashi; Watanabe, Mitsuo; Liu, Huafeng

    2016-11-01

    A novel crystal timing calibration method based on total variation (TV), abbreviated as ‘TV merge’, has been developed for a high-resolution positron emission tomography (PET) system. The proposed method was developed for a system with a large number of crystals, it can provide timing calibration at the crystal level. In the proposed method, the timing calibration process was formulated as a linear problem. To robustly optimize the timing resolution, a TV constraint was added to the linear equation. Moreover, to solve the computer memory problem associated with the calculation of the timing calibration factors for systems with a large number of crystals, the merge component was used for obtaining the crystal level timing calibration values. Compared with other conventional methods, the data measured from a standard cylindrical phantom filled with a radioisotope solution was sufficient for performing a high-precision crystal-level timing calibration. In this paper, both simulation and experimental studies were performed to demonstrate the effectiveness and robustness of the TV merge method. We compare the timing resolutions of a 22Na point source, which was located in the field of view (FOV) of the brain PET system, with various calibration techniques. After implementing the TV merge method, the timing resolution improved from 3.34 ns at full width at half maximum (FWHM) to 2.31 ns FWHM.

  14. A Progressive Image Compression Method Based on EZW Algorithm

    NASA Astrophysics Data System (ADS)

    Du, Ke; Lu, Jianming; Yahagi, Takashi

    A simple method based on the EZW algorithm is presented for improving image compression performance. Recent success in wavelet image coding is mainly attributed to recognition of the importance of data organization and representation. There have been several very competitive wavelet coders developed, namely, Shapiro's EZW(Embedded Zerotree Wavelets)(1), Said and Pearlman's SPIHT(Set Partitioning In Hierarchical Trees)(2), and Bing-Bing Chai's SLCCA(Significance-Linked Connected Component Analysis for Wavelet Image Coding)(3). The EZW algorithm is based on five key concepts: (1) a DWT(Discrete Wavelet Transform) or hierarchical subband decomposition, (2) prediction of the absence of significant information across scales by exploiting self-similarity inherent in images, (3) entropy-coded successive-approximation quantization, (4) universal lossless data compression which is achieved via adaptive arithmetic coding. and (5) DWT coefficients' degeneration from high scale subbands to low scale subbands. In this paper, we have improved the self-similarity statistical characteristic in concept (5) and present a progressive image compression method.

  15. Three-Dimensional Imaging Methods Based on Multiview Images

    NASA Astrophysics Data System (ADS)

    Son, Jung-Young; Javidi, Bahram

    2005-09-01

    Three-dimensional imaging methods, based on parallaxes as their depth cues, can be classified into the stereoscopic providing binocular parallax only, and multiview providing both binocular and motion parallaxes. In these methods, the parallaxes are provided by creating a viewing zone with use of either a special optical eyeglasses or a special optical plate as their viewing zone-forming optics. For the stereoscopic image generations, either the eyeglasses or the optical plate can be employed, but for the multiview the optical plate or the eyeglasses with a tracking device. The stereoscopic image pair and the multiview images are presented either simultaneously or as a time sequence with use of projectors or display panels. For the case of multiview images,they can also be presented as two images at a time according to the viewer's movements. The presence of the viewing zone-forming optics often causes undesirable problems, such as appearance of moiré fringes, image quality deterioration,depth reversion, limiting viewing regions, low image brightness, image burring,and inconveniences of wearing.

  16. Simple noise-reduction method based on nonlinear forecasting

    NASA Astrophysics Data System (ADS)

    Tan, James P. L.

    2017-03-01

    Nonparametric detrending or noise reduction methods are often employed to separate trends from noisy time series when no satisfactory models exist to fit the data. However, conventional noise reduction methods depend on subjective choices of smoothing parameters. Here we present a simple multivariate noise reduction method based on available nonlinear forecasting techniques. These are in turn based on state-space reconstruction for which a strong theoretical justification exists for their use in nonparametric forecasting. The noise reduction method presented here is conceptually similar to Schreiber's noise reduction method using state-space reconstruction. However, we show that Schreiber's method has a minor flaw that can be overcome with forecasting. Furthermore, our method contains a simple but nontrivial extension to multivariate time series. We apply the method to multivariate time series generated from the Van der Pol oscillator, the Lorenz equations, the Hindmarsh-Rose model of neuronal spiking activity, and to two other univariate real-world data sets. It is demonstrated that noise reduction heuristics can be objectively optimized with in-sample forecasting errors that correlate well with actual noise reduction errors.

  17. CEMS using hot wet extractive method based on DOAS

    NASA Astrophysics Data System (ADS)

    Sun, Bo; Zhang, Chi; Sun, Changku

    2011-11-01

    A continuous emission monitoring system (CEMS) using hot wet extractive method based on differential optical absorption spectroscopy (DOAS) is designed. The developed system is applied to retrieving the concentration of SO2 and NOx in flue gas on-site. The flue gas is carried along a heated sample line into the sample pool at a constant temperature above the dew point. In this case, the adverse impact of water vapor on measurement accuracy is reduced greatly, and the on-line calibration is implemented. And then the flue gas is discharged from the sample pool after the measuring process is complete. The on-site applicability of the system is enhanced by using Programmable Logic Controller (PLC) to control each valve in the system during the measuring and on-line calibration process. The concentration retrieving method used in the system is based on the partial least squares (PLS) regression nonlinear method. The relationship between the known concentration and the differential absorption feature gathered by the PLS nonlinear method can be figured out after the on-line calibration process. Then the concentration measurement of SO2 and NOx can be easily implemented according to the definite relationship. The concentration retrieving method can identify the information and noise effectively, which improves the measuring accuracy of the system. SO2 with four different concentrations are measured by the system under laboratory conditions. The results proved that the full-scale error of this system is less than 2%FS.

  18. Does the magnetic field of a multipole stator winding drive flow of a ferrofluid in a cylindrical container?

    NASA Astrophysics Data System (ADS)

    Torres-Díaz, Isaac; Rinaldi, Carlos

    The flow of a ferrofluid in a stationary cylindrical container driven by a rotating magnetic field has received considerable attention since the inception of the field of ferrohydrodynamics. Much controversy has resulted regarding the existence, or lack thereof, of bulk flow under conditions of a rotating uniform magnetic field, which can be generated for example, using a two-pole stator winding. The original observations of flow at the interface showed counter-rotation of field and fluid, whereas recent observations of bulk flow using the ultrasound technique have shown co-rotation of field and fluid. Various theories have been advanced over the years to explain the observed phenomena, including the spin diffusion theory of Shliomis and the hypothesis that it is field non-uniformity, generated by non-ideal stator winding distributions, that actually drives the flow, as first proposed by Glazov. We have revisited this problem from an analytical perspective by solving the ferrohydrodynamic and magnetoquasistatic equations self-consistently for the case of ferrofluid in a cylindrical container, with and without an internal co-axial cylinder, and driven by the field generated by a multipole stator winding distribution. In such a winding increasing the number of poles results in increasingly non-uniform fields. It is shown that regardless of the number of poles in the stator winding the ferrohydrodynamic equations do not predict any flow in either geometry as long as the spin viscosity parameter is assumed to be zero. Velocity profiles are obtained for both geometries and arbitrary number of poles for the case of non-zero spin viscosity. It is shown that only for the case of a two-pole stator winding and ferrofluid constrained to the annular space between an inner and outer cylinder do the ferrohydrodynamic equations predict co-rotation of fluid and field close to the outer cylinder and counter-rotation of fluid and field close to the inner cylinder, in qualitative

  19. On the use of multipole expansion in time evolution of nonlinear dynamical systems and some surprises related to superradiance

    NASA Astrophysics Data System (ADS)

    Csizmadia, Péter; László, András; Rácz, István

    2013-01-01

    A new numerical method is introduced to study the problem of time evolution of generic nonlinear dynamical systems in four-dimensional spacetimes. It is assumed that the time level surfaces are foliated by a one-parameter family of codimension-2 compact surfaces with no boundary and which are conformal to a Riemannian manifold {C}. The method is based on the use of a multipole expansion determined uniquely by the induced metric structure on {C}. The approach is fully spectral—i.e. it avoids pointwise evaluations of the basic variables—in the angular directions. Instead, Gaunt coefficients as matrix elements are used to evaluate multilinear expressions. The dynamics in the complementary 1+1 Lorentzian spacetime is followed by making use of a fourth-order finite differencing scheme. In handling the pertinent 1+1 transverse degrees of freedom, the techniques of adaptive mesh refinement (AMR) is also applied. In checking the reliability and effectiveness of the introduced new method, the evolution of a massless scalar field on a fixed Kerr spacetime is investigated. In particular, the angular distribution of the evolving field in superradiant scattering is studied. The primary aim was to check the validity of some of the recent arguments claiming that the Penrose process, or its field theoretical correspondence—superradiance—does play a crucial role in jet formation in black hole spacetimes while matter accretes onto the central object. Our findings appear to be contrary to these claims as the angular dependence of superradiant scattering of massless scalar fields does not show any preference of the axis of rotation. In addition, the characteristic properties of superradiance in the case of a massless scalar field were also investigated. Contrary to the general expectations, we found that by an incident wave packet, which had been tuned to be maximally superradiant, the acquired extra energy in the scattering process must be less than 0.1% of the energy sent in

  20. A novel star identification technique robust to high presence of false objects: The Multi-Poles Algorithm

    NASA Astrophysics Data System (ADS)

    Schiattarella, Vincenzo; Spiller, Dario; Curti, Fabio

    2017-04-01

    This work proposes a novel technique for the star pattern recognition for the Lost in Space, named Multi-Poles Algorithm. This technique is especially designed to ensure a reliable identification of stars when there is a large number of false objects in the image, such as Single Event Upsets, hot pixels or other celestial bodies. The algorithm identifies the stars using three phases: the acceptance phase, the verification phase and the confirmation phase. The acceptance phase uses a polar technique to yield a set of accepted stars. The verification phase performs a cross-check between two sets of accepted stars providing a new set of verified stars. Finally, the confirmation phase introduces an additional check to discard or to keep a verified star. As a result, this procedure guarantees a high robustness to false objects in the acquired images. A reliable simulator is developed to test the algorithm to obtain accurate numerical results. The star tracker is simulated as a 1024 × 1024 Active Pixel Sensor with a 20° Field of View. The sensor noises are added using suitable distribution models. The stars are simulated using the Hipparcos catalog with corrected magnitudes accordingly to the instrumental response of the sensor. The Single Event Upsets are modeled based on typical shapes detected from some missions. The tests are conducted through a Monte Carlo analysis covering the entire celestial sphere. The numerical results are obtained for both a fixed and a variable attitude configuration. In the first case, the angular velocity is zero and the simulations give a success rate of 100% considering a number of false objects up to six times the number of the cataloged stars in the image. The success rate decreases at 66% when the number of false objects is increased to fifteen times the number of cataloged stars. For moderate angular velocities, preliminary results are given for constant rate and direction. By increasing the angular rate, the performances of the

  1. Fault diagnosis method based on FFT-RPCA-SVM for Cascaded-Multilevel Inverter.

    PubMed

    Wang, Tianzhen; Qi, Jie; Xu, Hao; Wang, Yide; Liu, Lei; Gao, Diju

    2016-01-01

    Thanks to reduced switch stress, high quality of load wave, easy packaging and good extensibility, the cascaded H-bridge multilevel inverter is widely used in wind power system. To guarantee stable operation of system, a new fault diagnosis method, based on Fast Fourier Transform (FFT), Relative Principle Component Analysis (RPCA) and Support Vector Machine (SVM), is proposed for H-bridge multilevel inverter. To avoid the influence of load variation on fault diagnosis, the output voltages of the inverter is chosen as the fault characteristic signals. To shorten the time of diagnosis and improve the diagnostic accuracy, the main features of the fault characteristic signals are extracted by FFT. To further reduce the training time of SVM, the feature vector is reduced based on RPCA that can get a lower dimensional feature space. The fault classifier is constructed via SVM. An experimental prototype of the inverter is built to test the proposed method. Compared to other fault diagnosis methods, the experimental results demonstrate the high accuracy and efficiency of the proposed method.

  2. Key Technology of Real-Time Road Navigation Method Based on Intelligent Data Research.

    PubMed

    Tang, Haijing; Liang, Yu; Huang, Zhongnan; Wang, Taoyi; He, Lin; Du, Yicong; Yang, Xu; Ding, Gangyi

    2016-01-01

    The effect of traffic flow prediction plays an important role in routing selection. Traditional traffic flow forecasting methods mainly include linear, nonlinear, neural network, and Time Series Analysis method. However, all of them have some shortcomings. This paper analyzes the existing algorithms on traffic flow prediction and characteristics of city traffic flow and proposes a road traffic flow prediction method based on transfer probability. This method first analyzes the transfer probability of upstream of the target road and then makes the prediction of the traffic flow at the next time by using the traffic flow equation. Newton Interior-Point Method is used to obtain the optimal value of parameters. Finally, it uses the proposed model to predict the traffic flow at the next time. By comparing the existing prediction methods, the proposed model has proven to have good performance. It can fast get the optimal value of parameters faster and has higher prediction accuracy, which can be used to make real-time traffic flow prediction.

  3. An Integrated Method Based on PSO and EDA for the Max-Cut Problem.

    PubMed

    Lin, Geng; Guan, Jian

    2016-01-01

    The max-cut problem is NP-hard combinatorial optimization problem with many real world applications. In this paper, we propose an integrated method based on particle swarm optimization and estimation of distribution algorithm (PSO-EDA) for solving the max-cut problem. The integrated algorithm overcomes the shortcomings of particle swarm optimization and estimation of distribution algorithm. To enhance the performance of the PSO-EDA, a fast local search procedure is applied. In addition, a path relinking procedure is developed to intensify the search. To evaluate the performance of PSO-EDA, extensive experiments were carried out on two sets of benchmark instances with 800 to 20,000 vertices from the literature. Computational results and comparisons show that PSO-EDA significantly outperforms the existing PSO-based and EDA-based algorithms for the max-cut problem. Compared with other best performing algorithms, PSO-EDA is able to find very competitive results in terms of solution quality.

  4. A Hybrid Vehicle Detection Method Based on Viola-Jones and HOG + SVM from UAV Images.

    PubMed

    Xu, Yongzheng; Yu, Guizhen; Wang, Yunpeng; Wu, Xinkai; Ma, Yalong

    2016-08-19

    A new hybrid vehicle detection scheme which integrates the Viola-Jones (V-J) and linear SVM classifier with HOG feature (HOG + SVM) methods is proposed for vehicle detection from low-altitude unmanned aerial vehicle (UAV) images. As both V-J and HOG + SVM are sensitive to on-road vehicles' in-plane rotation, the proposed scheme first adopts a roadway orientation adjustment method, which rotates each UAV image to align the roads with the horizontal direction so the original V-J or HOG + SVM method can be directly applied to achieve fast detection and high accuracy. To address the issue of descending detection speed for V-J and HOG + SVM, the proposed scheme further develops an adaptive switching strategy which sophistically integrates V-J and HOG + SVM methods based on their different descending trends of detection speed to improve detection efficiency. A comprehensive evaluation shows that the switching strategy, combined with the road orientation adjustment method, can significantly improve the efficiency and effectiveness of the vehicle detection from UAV images. The results also show that the proposed vehicle detection method is competitive compared with other existing vehicle detection methods. Furthermore, since the proposed vehicle detection method can be performed on videos captured from moving UAV platforms without the need of image registration or additional road database, it has great potentials of field applications. Future research will be focusing on expanding the current method for detecting other transportation modes such as buses, trucks, motors, bicycles, and pedestrians.

  5. A Hybrid Vehicle Detection Method Based on Viola-Jones and HOG + SVM from UAV Images

    PubMed Central

    Xu, Yongzheng; Yu, Guizhen; Wang, Yunpeng; Wu, Xinkai; Ma, Yalong

    2016-01-01

    A new hybrid vehicle detection scheme which integrates the Viola-Jones (V-J) and linear SVM classifier with HOG feature (HOG + SVM) methods is proposed for vehicle detection from low-altitude unmanned aerial vehicle (UAV) images. As both V-J and HOG + SVM are sensitive to on-road vehicles’ in-plane rotation, the proposed scheme first adopts a roadway orientation adjustment method, which rotates each UAV image to align the roads with the horizontal direction so the original V-J or HOG + SVM method can be directly applied to achieve fast detection and high accuracy. To address the issue of descending detection speed for V-J and HOG + SVM, the proposed scheme further develops an adaptive switching strategy which sophistically integrates V-J and HOG + SVM methods based on their different descending trends of detection speed to improve detection efficiency. A comprehensive evaluation shows that the switching strategy, combined with the road orientation adjustment method, can significantly improve the efficiency and effectiveness of the vehicle detection from UAV images. The results also show that the proposed vehicle detection method is competitive compared with other existing vehicle detection methods. Furthermore, since the proposed vehicle detection method can be performed on videos captured from moving UAV platforms without the need of image registration or additional road database, it has great potentials of field applications. Future research will be focusing on expanding the current method for detecting other transportation modes such as buses, trucks, motors, bicycles, and pedestrians. PMID:27548179

  6. Key Technology of Real-Time Road Navigation Method Based on Intelligent Data Research

    PubMed Central

    Tang, Haijing; Liang, Yu; Huang, Zhongnan; Wang, Taoyi; He, Lin; Du, Yicong; Ding, Gangyi

    2016-01-01

    The effect of traffic flow prediction plays an important role in routing selection. Traditional traffic flow forecasting methods mainly include linear, nonlinear, neural network, and Time Series Analysis method. However, all of them have some shortcomings. This paper analyzes the existing algorithms on traffic flow prediction and characteristics of city traffic flow and proposes a road traffic flow prediction method based on transfer probability. This method first analyzes the transfer probability of upstream of the target road and then makes the prediction of the traffic flow at the next time by using the traffic flow equation. Newton Interior-Point Method is used to obtain the optimal value of parameters. Finally, it uses the proposed model to predict the traffic flow at the next time. By comparing the existing prediction methods, the proposed model has proven to have good performance. It can fast get the optimal value of parameters faster and has higher prediction accuracy, which can be used to make real-time traffic flow prediction. PMID:27872637

  7. Speech recognition method based on genetic vector quantization and BP neural network

    NASA Astrophysics Data System (ADS)

    Gao, Li'ai; Li, Lihua; Zhou, Jian; Zhao, Qiuxia

    2009-07-01

    Vector Quantization is one of popular codebook design methods for speech recognition at present. In the process of codebook design, traditional LBG algorithm owns the advantage of fast convergence, but it is easy to get the local optimal result and be influenced by initial codebook. According to the understanding that Genetic Algorithm has the capability of getting the global optimal result, this paper proposes a hybrid clustering method GA-L based on Genetic Algorithm and LBG algorithm to improve the codebook.. Then using genetic neural networks for speech recognition. consequently search a global optimization codebook of the training vector space. The experiments show that neural network identification method based on genetic algorithm can extricate from its local maximum value and the initial restrictions, it can show superior to the standard genetic algorithm and BP neural network algorithm from various sources, and the genetic BP neural networks has a higher recognition rate and the unique application advantages than the general BP neural network in the same GA-VQ codebook, it can achieve a win-win situation in the time and efficiency.

  8. An Integrated Method Based on PSO and EDA for the Max-Cut Problem

    PubMed Central

    Lin, Geng; Guan, Jian

    2016-01-01

    The max-cut problem is NP-hard combinatorial optimization problem with many real world applications. In this paper, we propose an integrated method based on particle swarm optimization and estimation of distribution algorithm (PSO-EDA) for solving the max-cut problem. The integrated algorithm overcomes the shortcomings of particle swarm optimization and estimation of distribution algorithm. To enhance the performance of the PSO-EDA, a fast local search procedure is applied. In addition, a path relinking procedure is developed to intensify the search. To evaluate the performance of PSO-EDA, extensive experiments were carried out on two sets of benchmark instances with 800 to 20000 vertices from the literature. Computational results and comparisons show that PSO-EDA significantly outperforms the existing PSO-based and EDA-based algorithms for the max-cut problem. Compared with other best performing algorithms, PSO-EDA is able to find very competitive results in terms of solution quality. PMID:26989404

  9. [A novel method based on Y-shaped cotton-polyester thread microfluidic channel].

    PubMed

    Wang, Lu; Shi, Yan-ru; Yan, Hong-tao

    2014-08-01

    A novel method based on Y-shaped microfluidic channel was firstly proposed in this study. The microfluidic channel was made of two cotton-polyester threads based on the capillary effect of cotton-polyester threads for the determination solutions. A special device was developed to fix the Y-shaped microfluidic channel by ourselves, through which the length and the tilt angle of the channel can be adjusted as requested. The spectrophotometry was compared with Scan-Adobe Photoshop software processing method. The former had a lower detection limit while the latter showed advantages in both convenience and fast operations and lower amount of samples. The proposed method was applied to the determination of nitrite. The linear ranges and detection limits are 1.0-70 micromol x L(-1), 0.66 micromol x L(-1) (spectrophotometry) and 50-450 micromol x L(-1), 45.10 micromol x L(-1) (Scan-Adobe Photoshop software processing method) respectively. This method has been successfully used to the determination of nitrite in soil samples and moat water with recoveries between 96.7% and 104%. It was proved that the proposed method was a low-cost, rapid and convenient analytical method with extensive application prospect.

  10. Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: equilateral triangle and collinear configurations.

    PubMed

    Salam, A

    2013-12-28

    The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-ordered diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R(-11) dependence on separation distance for the DDQ interaction, and an R(-13) behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R(-1) in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.

  11. Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations

    SciTech Connect

    Salam, A.

    2013-12-28

    The theory of molecular quantum electrodynamics (QED) is used to calculate higher electric multipole contributions to the dispersion energy shift between three atoms or molecules arranged in a straight line or in an equilateral triangle configuration. As in two-body potentials, three-body dispersion interactions are viewed in the QED formalism to arise from exchange of virtual photons between coupled pairs of particles. By employing an interaction Hamiltonian that is quadratic in the electric displacement field means that third-order perturbation theory can be used to yield the energy shift for a particular combination of electric multipole polarizable species, with only six time-ordered diagrams needing to be summed over. Specific potentials evaluated include dipole-dipole-quadrupole (DDQ), dipole-quadrupole-quadrupole (DQQ), and dipole-dipole-octupole (DDO) terms. For the geometries of interest, near-zone limiting forms are found to exhibit an R{sup −11} dependence on separation distance for the DDQ interaction, and an R{sup −13} behaviour for DQQ and DDO shifts, agreeing with an earlier semi-classical computation. Retardation weakens the potential in each case by R{sup −1} in the far-zone. It is found that by decomposing the octupole moment into its irreducible components of weights-1 and -3 that the former contribution to the DDO potential may be taken to be a higher-order correction to the leading triple dipole energy shift.

  12. Rectangular beam (5 X 40 cm multipole ion source). M.S. Thesis - Nov. 1979; [applications to electron bombardment in materials processing

    NASA Technical Reports Server (NTRS)

    Haynes, C. M.

    1980-01-01

    A 5 x 40 cm rectangular-beam ion source was designed and fabricated. A multipole field configuration was used to facilitate design of the modular rectangular chamber, while a three-grid ion optics system was used for increased ion current densities. For the multipole chamber, a magnetic integral of 0.000056 Tesla-m was used to contain the primary electrons. This integral value was reduced from the initial design value, with the reduction found necessary for discharge stability. The final value of magnetic integral resulted in discharge losses at typical operating conditions which ranged from 600 to 1000 eV/ion, in good agreement with the design value of 800 eV/ion. The beam current density at the ion optics was limited to about 3.2 mA/sq cm at 500 eV and to about 3.5 mA/sq cm at 1000 ev. The effects of nonuniform ion current, dimension tolerance, and grid thermal warping were considered. The use of multiple rectangular-beam ion sources to process wider areas than would be possible with a single source (approx. 40 cm) was also studied. Beam profiles were surveyed at a variety of operating conditions and the results of various amounts of beam overlap calculated.

  13. Reusable fast opening switch

    DOEpatents

    Van Devender, J.P.; Emin, D.

    1983-12-21

    A reusable fast opening switch for transferring energy, in the form of a high power pulse, from an electromagnetic storage device such as an inductor into a load. The switch is efficient, compact, fast and reusable. The switch comprises a ferromagnetic semiconductor which undergoes a fast transition between conductive and metallic states at a critical temperature and which undergoes the transition without a phase change in its crystal structure. A semiconductor such as europium rich europhous oxide, which undergoes a conductor to insulator transition when it is joule heated from its conductor state, can be used to form the switch.

  14. Reusable fast opening switch

    DOEpatents

    Van Devender, John P.; Emin, David

    1986-01-01

    A reusable fast opening switch for transferring energy, in the form of a high power pulse, from an electromagnetic storage device such as an inductor into a load. The switch is efficient, compact, fast and reusable. The switch comprises a ferromagnetic semiconductor which undergoes a fast transition between conductive and insulating states at a critical temperature and which undergoes the transition without a phase change in its crystal structure. A semiconductor such as europium rich europhous oxide, which undergoes a conductor to insulator transition when it is joule heated from its conductor state, can be used to form the switch.

  15. Fast Breeder Reactor studies

    SciTech Connect

    Till, C.E.; Chang, Y.I.; Kittel, J.H.; Fauske, H.K.; Lineberry, M.J.; Stevenson, M.G.; Amundson, P.I.; Dance, K.D.

    1980-07-01

    This report is a compilation of Fast Breeder Reactor (FBR) resource documents prepared to provide the technical basis for the US contribution to the International Nuclear Fuel Cycle Evaluation. The eight separate parts deal with the alternative fast breeder reactor fuel cycles in terms of energy demand, resource base, technical potential and current status, safety, proliferation resistance, deployment, and nuclear safeguards. An Annex compares the cost of decommissioning light-water and fast breeder reactors. Separate abstracts are included for each of the parts.

  16. FAST Construction Progress

    NASA Astrophysics Data System (ADS)

    Nan, R. D.; Zhang, H. Y.; Zhang, Y.; Yang, L.; Cai, W. J.; Liu, N.; Xie, J. T.; Zhang, S. X.

    2016-11-01

    The Five-hundred-meter Aperture Spherical radio Telescope (FAST) is a Chinese mega-science project to build the largest single dish radio telescope in the world. A unique karst depression in Guizhou province has been selected as the site to build an active reflector radio telescope with a diameter of 500 m and three outstanding aspects, which enables FAST to have a large sky coverage and the ability of observing astronomical targets with a high precision. Chinese Academy of Sciences and Guizhou province are in charge of FAST construction. The first light of the telescope was expected on September 25, 2016.

  17. Digital image registration method based upon binary boundary maps

    NASA Technical Reports Server (NTRS)

    Jayroe, R. R., Jr.; Andrus, J. F.; Campbell, C. W.

    1974-01-01

    A relatively fast method is presented for matching or registering the digital data of imagery from the same ground scene acquired at different times, or from different multispectral images, sensors, or both. It is assumed that the digital images can be registed by using translations and rotations only, that the images are of the same scale, and that little or no distortion exists between images. It is further assumed that by working with several local areas of the image, the rotational effects in the local areas can be neglected. Thus, by treating the misalignments of local areas as translations, it is possible to determine rotational and translational misalignments for a larger portion of the image containing the local areas. This procedure of determining the misalignment and then registering the data according to the misalignment can be repeated until the desired degree of registration is achieved. The method to be presented is based upon the use of binary boundary maps produced from the raw digital imagery rather than the raw digital data.

  18. FAST joins Breakthrough programme

    NASA Astrophysics Data System (ADS)

    Banks, Michael

    2016-11-01

    The 180m Five-hundred-meter Aperture Spherical radio Telescope (FAST) - the world's largest single-aperture radio receiver - has become part of the Breakthrough Listen programme, which launched in July 2015 to look for intelligent life beyond Earth.

  19. Pneumococcal Disease Fast Facts

    MedlinePlus

    ... Home About Pneumococcal Types of Infection Risk Factors & Transmission Symptoms & Complications Diagnosis & Treatment Prevention Photos Fast Facts Pneumococcal Vaccination For Clinicians Streptococcus pneumoniae Transmission Clinical Features Risk Factors Diagnosis & Management Prevention For ...

  20. Calorie count - Fast food

    MedlinePlus

    ... count - fast food FOOD ITEM SERVING SIZE CALORIES Breakfast Foods Dunkin Donuts Egg White Veggie Wrap 1 ... Cheese Biscuit Sandwich 1 sandwich 510 BK Ultimate Breakfast Platter 1 platter 1190 McDonalds Fruit 'n Yogurt ...

  1. Discovery with FAST

    NASA Astrophysics Data System (ADS)

    Wilkinson, P.

    2016-02-01

    FAST offers "transformational" performance well-suited to finding new phenomena - one of which might be polarised spectral transients. But discoveries will only be made if "the system" provides its users with the necessary opportunities. In addition to designing in as much observational flexibility as possible, FAST should be operated with a philosophy which maximises its "human bandwidth". This band includes the astronomers of tomorrow - many of whom not have yet started school or even been born.

  2. Classification data mining method based on dynamic RBF neural networks

    NASA Astrophysics Data System (ADS)

    Zhou, Lijuan; Xu, Min; Zhang, Zhang; Duan, Luping

    2009-04-01

    With the widely application of databases and sharp development of Internet, The capacity of utilizing information technology to manufacture and collect data has improved greatly. It is an urgent problem to mine useful information or knowledge from large databases or data warehouses. Therefore, data mining technology is developed rapidly to meet the need. But DM (data mining) often faces so much data which is noisy, disorder and nonlinear. Fortunately, ANN (Artificial Neural Network) is suitable to solve the before-mentioned problems of DM because ANN has such merits as good robustness, adaptability, parallel-disposal, distributing-memory and high tolerating-error. This paper gives a detailed discussion about the application of ANN method used in DM based on the analysis of all kinds of data mining technology, and especially lays stress on the classification Data Mining based on RBF neural networks. Pattern classification is an important part of the RBF neural network application. Under on-line environment, the training dataset is variable, so the batch learning algorithm (e.g. OLS) which will generate plenty of unnecessary retraining has a lower efficiency. This paper deduces an incremental learning algorithm (ILA) from the gradient descend algorithm to improve the bottleneck. ILA can adaptively adjust parameters of RBF networks driven by minimizing the error cost, without any redundant retraining. Using the method proposed in this paper, an on-line classification system was constructed to resolve the IRIS classification problem. Experiment results show the algorithm has fast convergence rate and excellent on-line classification performance.

  3. Static electric multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function

    NASA Astrophysics Data System (ADS)

    Szmytkowski, Radosław; Łukasik, Grzegorz

    2016-06-01

    The ground state of the Dirac one-electron atom, placed in a weak, static electric field of definite 2L polarity, is studied within the framework of the first-order perturbation theory. The Sturmian expansion of the generalized Dirac-Coulomb Green function [R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 825 (1997), 10.1088/0953-4075/30/4/007; erratum R. Szmytkowski, J. Phys. B: At. Mol. Opt. Phys. 30, 2747 (1997), 10.1088/0953-4075/30/11/023] is used to derive closed-form analytical expressions for various far-field and near-nucleus static electric multipole susceptibilities of the atom. The far-field multipole susceptibilities—the polarizabilities αL, the electric-to-magnetic cross susceptibilities αE L →M (L ∓1 ), and the electric-to-toroidal-magnetic cross susceptibilities αE L →T L —are found to be expressible in terms of one or two nonterminating generalized hypergeometric functions F2 with the unit argument. Counterpart formulas for the near-nucleus multipole susceptibilities—the electric nuclear shielding constants σEL→E L, the near-nucleus electric-to-magnetic cross susceptibilities σE L →M (L ∓1 ), and the near-nucleus electric-to-toroidal-magnetic cross susceptibilities σE L →T L —involve one or two terminating F2(1 ) series and for each L may be rewritten in terms of elementary functions. Numerical values of the far-field dipole, quadrupole, octupole, and hexadecapole susceptibilities are provided for selected hydrogenic ions. The effect of a declared uncertainty in the CODATA 2014 recommended value of the fine-structure constant α on the accuracy of numerical results is investigated. Analytical quasirelativistic approximations, valid to the second order in α Z , where Z is the nuclear charge number, are also derived for all types of the far-field and near-nucleus susceptibilities considered in the paper.

  4. Fast wave current drive

    NASA Astrophysics Data System (ADS)

    Goree, J.; Ono, M.; Colestock, P.; Horton, R.; McNeill, D.; Park, H.

    1985-07-01

    Experiments on the fast wave in the range of high ion cyclotron harmonics in the ACT-1 device show that current drive is possible with the fast wave just as it is for the lower hybrid wave, except that it is suitable for higher plasma densities. A 140° loop antenna launched the high ion cyclotron harmonic fast wave [ω/Ω=O(10)] into a He+ plasma with ne≂4×1012 cm-3 and B=4.5 kG. Probe and magnetic loop diagnostics and FIR laser scattering confirmed the presence of the fast wave, and the Rogowski loop indicated that the circulating plasma current increased by up to 40A with 1 kW of coupled power, which is comparable to lower hybrid current drive in the same device with the same unidirectional fast electron beam used as the target for the rf. A phased antenna array would be used for FWCD in a tokamak without the E-beam.

  5. Fast simulation method for airframe analysis based on big data

    NASA Astrophysics Data System (ADS)

    Liu, Dongliang; Zhang, Lixin

    2016-10-01

    In this paper, we employ the big data method to structural analysis by considering the correlations between loads and loads, loads and results and results and results. By means of fundamental mathematics and physical rules, the principle, feasibility and error control of the method are discussed. We then establish the analysis process and procedures. The method is validated by two examples. The results show that the fast simulation method based on big data is fast and precise when it is applied to structural analysis.

  6. A Fast Hermite Transform.

    PubMed

    Leibon, Gregory; Rockmore, Daniel N; Park, Wooram; Taintor, Robert; Chirikjian, Gregory S

    2008-12-17

    We present algorithms for fast and stable approximation of the Hermite transform of a compactly supported function on the real line, attainable via an application of a fast algebraic algorithm for computing sums associated with a three-term relation. Trade-offs between approximation in bandlimit (in the Hermite sense) and size of the support region are addressed. Numerical experiments are presented that show the feasibility and utility of our approach. Generalizations to any family of orthogonal polynomials are outlined. Applications to various problems in tomographic reconstruction, including the determination of protein structure, are discussed.

  7. Airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and multi-pole magnets towards enhanced power density.

    PubMed

    Leung, Chung Ming; Wang, Ya; Chen, Wusi

    2016-11-01

    In this letter, the airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and trajectory matching multi-pole magnets was investigated. The magnets were aligned in an alternatively magnetized formation of 6 magnets to explore enhanced power density. In particular, the magnet array was positioned in parallel to the trajectory of the tip coil within its tip deflection span. The finite element simulations of the magnetic flux density and induced voltages at an open circuit condition were studied to find the maximum number of alternatively magnetized magnets that was required for the proposed energy harvester. Experimental results showed that the energy harvester with a pair of 6 alternatively magnetized linear magnet arrays was able to generate an induced voltage (Vo) of 20 V, with an open circuit condition, and 475 mW, under a 30 Ω optimal resistance load operating with the wind speed (U) at 7 m/s and a natural bending frequency of 3.54 Hz. Compared to the traditional electromagnetic energy harvester with a single magnet moving through a coil, the proposed energy harvester, containing multi-pole magnets and parallel array motion, enables the moving coil to accumulate a stronger magnetic flux in each period of the swinging motion. In addition to the comparison made with the airfoil-based piezoelectric energy harvester of the same size, our proposed electromagnetic energy harvester generates 11 times more power output, which is more suitable for high-power-density energy harvesting applications at regions with low environmental frequency.

  8. Airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and multi-pole magnets towards enhanced power density

    NASA Astrophysics Data System (ADS)

    Leung, Chung Ming; Wang, Ya; Chen, Wusi

    2016-11-01

    In this letter, the airfoil-based electromagnetic energy harvester containing parallel array motion between moving coil and trajectory matching multi-pole magnets was investigated. The magnets were aligned in an alternatively magnetized formation of 6 magnets to explore enhanced power density. In particular, the magnet array was positioned in parallel to the trajectory of the tip coil within its tip deflection span. The finite element simulations of the magnetic flux density and induced voltages at an open circuit condition were studied to find the maximum number of alternatively magnetized magnets that was required for the proposed energy harvester. Experimental results showed that the energy harvester with a pair of 6 alternatively magnetized linear magnet arrays was able to generate an induced voltage (Vo) of 20 V, with an open circuit condition, and 475 mW, under a 30 Ω optimal resistance load operating with the wind speed (U) at 7 m/s and a natural bending frequency of 3.54 Hz. Compared to the traditional electromagnetic energy harvester with a single magnet moving through a coil, the proposed energy harvester, containing multi-pole magnets and parallel array motion, enables the moving coil to accumulate a stronger magnetic flux in each period of the swinging motion. In addition to the comparison made with the airfoil-based piezoelectric energy harvester of the same size, our proposed electromagnetic energy harvester generates 11 times more power output, which is more suitable for high-power-density energy harvesting applications at regions with low environmental frequency.

  9. Fast ForWord.

    ERIC Educational Resources Information Center

    Education Commission of the States, Denver, CO.

    This paper provides an overview of Fast ForWord, a CD-ROM and Internet-based training program for children (pre-K to grade 8) with language and reading problems that helps children rapidly build oral language comprehension and other critical skills necessary for learning to read or becoming a better reader. With the help of computers, speech…

  10. The Integral Fast Reactor

    SciTech Connect

    Till, C.E.; Chang, Y.I. ); Lineberry, M.J. )

    1990-01-01

    Argonne National Laboratory, since 1984, has been developing the Integral Fast Reactor (IFR). This paper will describe the way in which this new reactor concept came about; the technical, public acceptance, and environmental issues that are addressed by the IFR; the technical progress that has been made; and our expectations for this program in the near term. 5 refs., 3 figs.

  11. Integral Fast Reactor concept

    SciTech Connect

    Till, C.E.; Chang, Y.I.

    1986-01-01

    The Integral Fast Reactor (IFR) is an innovative LMR concept, being developed at Argonne National Laboratory, that fully exploits the inherent properties of liquid metal cooling and metallic fuel to achieve breakthroughs in economics and inherent safety. This paper describes key features and potential advantages of the IFR concept, technology development status, fuel cycle economics potential, and future development path.

  12. A search for concentric rings with unusual variance in the 7-year WMAP temperature maps using a fast convolution approach

    NASA Astrophysics Data System (ADS)

    Bielewicz, P.; Wandelt, B. D.; Banday, A. J.

    2013-02-01

    We present a method for the computation of the variance of cosmic microwave background (CMB) temperature maps on azimuthally symmetric patches using a fast convolution approach. As an example of the application of the method, we show results for the search for concentric rings with unusual variance in the 7-year Wilkinson Microwave Anisotropy Probe (WMAP) data. We re-analyse claims concerning the unusual variance profile of rings centred at two locations on the sky that have recently drawn special attention in the context of the conformal cyclic cosmology scenario proposed by Penrose. We extend this analysis to rings with larger radii and centred on other points of the sky. Using the fast convolution technique enables us to perform this search with higher resolution and a wider range of radii than in previous studies. We show that for one of the two special points rings with radii larger than 10° have systematically lower variance in comparison to the concordance Λ cold dark matter model predictions. However, we show that this deviation is caused by the multipoles up to order ℓ = 7. Therefore, the deficit of power for concentric rings with larger radii is yet another manifestation of the well-known anomalous CMB distribution on large angular scales. Furthermore, low-variance rings can be easily found centred on other points in the sky. In addition, we show also the results of a search for extremely high-variance rings. As for the low-variance rings, some anomalies seem to be related to the anomalous distribution of the low-order multipoles of the WMAP CMB maps. As such our results are not consistent with the conformal cyclic cosmology scenario.

  13. The uselessness of the Fast Gauss Transform for summing Gaussian radial basis function series

    NASA Astrophysics Data System (ADS)

    Boyd, John P.

    2010-02-01

    -established that these can be accelerated by fast multipole and treecode algorithms. We offer a less rigorous scale analysis argument to explain why the underlying difficulty in accelerating short-range interactions is not peculiar to the Gaussian RBF basis or to the Fast Gauss Transform, but rather is likely to be a generic difficulty in accelerating the short-range interactions of almost any RBF basis with almost any Fast Summation.

  14. Fast electrochemical actuator

    NASA Astrophysics Data System (ADS)

    Uvarov, I. V.; Postnikov, A. V.; Svetovoy, V. B.

    2016-03-01

    Lack of fast and strong microactuators is a well-recognized problem in MEMS community. Electrochemical actuators can develop high pressure but they are notoriously slow. Water electrolysis produced by short voltage pulses of alternating polarity can overcome the problem of slow gas termination. Here we demonstrate an actuation regime, for which the gas pressure is relaxed just for 10 μs or so. The actuator consists of a microchamber filled with the electrolyte and covered with a flexible membrane. The membrane bends outward when the pressure in the chamber increases. Fast termination of gas and high pressure developed in the chamber are related to a high density of nanobubbles in the chamber. The physical processes happening in the chamber are discussed so as problems that have to be resolved for practical applications of this actuation regime. The actuator can be used as a driving engine for microfluidics.

  15. "Fast" Capitalism and "Fast" Schools: New Realities and New Truths.

    ERIC Educational Resources Information Center

    Robertson, Susan L.

    This paper locates the phenomenon of self-managing schools within the framework of "fast capitalism" and identifies themes of organization central to fast capitalism, which are argued to also underpin the self-managing schools. "Fast capitalism" refers to the rapidly intensified integration of regionalized productive activities into the global…

  16. PHENIX Fast TOF

    SciTech Connect

    Soha, Aria; Chiu, Mickey; Mannel, Eric; Stoll, Sean; Lynch, Don; Boose, Steve; Northacker, Dave; Alfred, Marcus; Lindesay, James; Chujo, Tatsuya; Inaba, Motoi; Nonaka, Toshihiro; Sato, Wataru; Sakatani, Ikumi; Hirano, Masahiro; Choi, Ihnjea

    2014-01-15

    This is a technical scope of work (TSW) between the Fermi National Accelerator Laboratory (Fermilab) and the experimenters of PHENIX Fast TOF group who have committed to participate in beam tests to be carried out during the FY2014 Fermilab Test Beam Facility program. The goals for this test beam experiment are to verify the timing performance of the two types of time-of-flight detector prototypes.

  17. The Integral Fast Reactor

    SciTech Connect

    Chang, Y.I.

    1988-01-01

    The Integral Fast Reactor (IFR) is an innovative liquid metal reactor concept being developed at Argonne National Laboratory. It seeks to specifically exploit the inherent properties of liquid metal cooling and metallic fuel in a way that leads to substantial improvements in the characteristics of the complete reactor system. This paper describes the key features and potential advantages of the IFR concept, with emphasis on its safety characteristics. 3 refs., 4 figs., 1 tab.

  18. Fast tracking hospital construction.

    PubMed

    Quirk, Andrew

    2013-03-01

    Hospital leaders should consider four factors in determining whether to fast track a hospital construction project: Expectations of project length, quality, and cost. Whether decisions can be made quickly as issues arise. Their own time commitment to the project, as well as that of architects, engineers, construction managers, and others. The extent to which they are willing to share with the design and construction teams how and why decisions are being made.

  19. Fasting - the ultimate diet?

    PubMed

    Johnstone, A M

    2007-05-01

    Adult humans often undertake acute fasts for cosmetic, religious or medical reasons. For example, an estimated 14% of US adults have reported using fasting as a means to control body weight and this approach has long been advocated as an intermittent treatment for gross refractory obesity. There are unique historical data sets on extreme forms of food restriction that give insight into the consequences of starvation or semi-starvation in previously healthy, but usually non-obese subjects. These include documented medical reports on victims of hunger strike, famine and prisoners of war. Such data provide a detailed account on how the body adapts to prolonged starvation. It has previously been shown that fasting for the biblical period of 40 days and 40 nights is well within the overall physiological capabilities of a healthy adult. However, the specific effects on the human body and mind are less clearly documented, either in the short term (hours) or in the longer term (days). This review asks the following three questions, pertinent to any weight-loss therapy, (i) how effective is the regime in achieving weight loss, (ii) what impact does it have on psychology? and finally, (iii) does it work long-term?

  20. Lipid metabolism during fasting.

    PubMed

    Jensen, M D; Ekberg, K; Landau, B R

    2001-10-01

    These studies were conducted to understand the relationship between measures of systemic free fatty acid (FFA) reesterification and regional FFA, glycerol, and triglyceride metabolism during fasting. Indirect calorimetry was used to measure fatty acid oxidation in six men after a 60-h fast. Systemic and regional (splanchnic, renal, and leg) FFA ([(3)H]palmitate) and glycerol ([(3)H]glycerol) kinetics, as well as splanchnic triglyceride release, were measured. The rate of systemic FFA reesterification was 366 +/- 93 micromol/min, which was greater (P < 0.05) than splanchnic triglyceride fatty acid output (64 +/- 6 micromol/min), a measure of VLDL triglyceride fatty acid export. The majority of glycerol uptake occurred in the splanchnic and renal beds, although some leg glycerol uptake was detected. Systemic FFA release was approximately double that usually present in overnight postabsorptive men, yet the regional FFA release rates were of the same proportions previously observed in overnight postabsorptive men. In conclusion, FFA reesterification at rest during fasting far exceeds splanchnic triglyceride fatty acid output. This indicates that nonhepatic sites of FFA reesterification are important, and that peripheral reesterification of FFA exceeds the rate of simultaneous intracellular triglyceride fatty acid oxidation.

  1. Fast Track Study

    NASA Technical Reports Server (NTRS)

    1996-01-01

    The NASA Fast Track Study supports the efforts of a Special Study Group (SSG) made up of members of the Advanced Project Management Class number 23 (APM-23) that met at the Wallops Island Management Education Center from April 28 - May 8, 1996. Members of the Class expressed interest to Mr. Vem Weyers in having an input to the NASA Policy Document (NPD) 7120.4, that will replace NASA Management Institute (NMI) 7120.4, and the NASA Program/Project Management Guide. The APM-23 SSG was tasked with assisting in development of NASA policy on managing Fast Track Projects, defined as small projects under $150 million and completed within three years. 'Me approach of the APM-23 SSG was to gather data on successful projects working in a 'Better, Faster, Cheaper' environment, within and outside of NASA and develop the Fast Track Project section of the NASA Program/Project Management Guide. Fourteen interviews and four other data gathering efforts were conducted by the SSG, and 16 were conducted by Strategic Resources, Inc. (SRI), including five interviews at the Jet Propulsion Laboratory (JPL) and one at the Applied Physics Laboratory (APL). The interviews were compiled and analyzed for techniques and approaches commonly used to meet severe cost and schedule constraints.

  2. Neighborhood fast food availability and fast food consumption

    PubMed Central

    Oexle, Nathalie; Barnes, Timothy L; Blake, Christine E; Bell, Bethany A; Liese, Angela D

    2015-01-01

    Recent nutritional and public health research has focused on how the availability of various types of food in a person’s immediate area or neighborhood influences his or her food choices and eating habits. It has been theorized that people living in areas with a wealth of unhealthy fast-food options may show higher levels of fast-food consumption, a factor that often coincides with being overweight or obese. However, measuring food availability in a particular area is difficult to achieve consistently: there may be differences in the strict physical locations of food options as compared to how individuals perceive their personal food availability, and various studies may use either one or both of these measures. The aim of this study was to evaluate the association between weekly fast-food consumption and both a person’s perceived availability of fast-food and an objective measure of fast-food presence—Geographic Information Systems (GIS)—within that person’s neighborhood. A randomly selected population-based sample of eight counties in South Carolina was used to conduct a cross-sectional telephone survey assessing self-report fast-food consumption and perceived availability of fast food. GIS was used to determine the actual number of fast-food outlets within each participant’s neighborhood. Using multinomial logistic regression analyses, we found that neither perceived availability nor GIS-based presence of fast-food was significantly associated with weekly fast-food consumption. Our findings indicate that availability might not be the dominant factor influencing fast-food consumption. We recommend using subjective availability measures and considering individual characteristics that could influence both perceived availability of fast food and its impact on fast-food consumption. If replicated, our findings suggest that interventions aimed at reducing fast-food consumption by limiting neighborhood fast-food availability might not be completely

  3. Neighborhood fast food availability and fast food consumption.

    PubMed

    Oexle, Nathalie; Barnes, Timothy L; Blake, Christine E; Bell, Bethany A; Liese, Angela D

    2015-09-01

    Recent nutritional and public health research has focused on how the availability of various types of food in a person's immediate area or neighborhood influences his or her food choices and eating habits. It has been theorized that people living in areas with a wealth of unhealthy fast-food options may show higher levels of fast-food consumption, a factor that often coincides with being overweight or obese. However, measuring food availability in a particular area is difficult to achieve consistently: there may be differences in the strict physical locations of food options as compared to how individuals perceive their personal food availability, and various studies may use either one or both of these measures. The aim of this study was to evaluate the association between weekly fast-food consumption and both a person's perceived availability of fast-food and an objective measure of fast-food presence - Geographic Information Systems (GIS) - within that person's neighborhood. A randomly selected population-based sample of eight counties in South Carolina was used to conduct a cross-sectional telephone survey assessing self-report fast-food consumption and perceived availability of fast food. GIS was used to determine the actual number of fast-food outlets within each participant's neighborhood. Using multinomial logistic regression analyses, we found that neither perceived availability nor GIS-based presence of fast-food was significantly associated with weekly fast-food consumption. Our findings indicate that availability might not be the dominant factor influencing fast-food consumption. We recommend using subjective availability measures and considering individual characteristics that could influence both perceived availability of fast food and its impact on fast-food consumption. If replicated, our findings suggest that interventions aimed at reducing fast-food consumption by limiting neighborhood fast-food availability might not be completely effective.

  4. The zero-multipole summation method for estimating electrostatic interactions in molecular dynamics: analysis of the accuracy and application to liquid systems.

    PubMed

    Fukuda, Ikuo; Kamiya, Narutoshi; Nakamura, Haruki

    2014-05-21

    In the preceding paper [I. Fukuda, J. Chem. Phys. 139, 174107 (2013)], the zero-multipole (ZM) summation method was proposed for efficiently evaluating the electrostatic Coulombic interactions of a classical point charge system. The summation takes a simple pairwise form, but prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large energetic noises and significant artifacts. The purpose of this paper is to judge the ability of the ZM method by investigating the accuracy, parameter dependencies, and stability in applications to liquid systems. To conduct this, first, the energy-functional error was divided into three terms and each term was analyzed by a theoretical error-bound estimation. This estimation gave us a clear basis of the discussions on the numerical investigations. It also gave a new viewpoint between the excess energy error and the damping effect by the damping parameter. Second, with the aid of these analyses, the ZM method was evaluated based on molecular dynamics (MD) simulations of two fundamental liquid systems, a molten sodium-chlorine ion system and a pure water molecule system. In the ion system, the energy accuracy, compared with the Ewald summation, was better for a larger value of multipole moment l currently induced until l ≲ 3 on average. This accuracy improvement with increasing l is due to the enhancement of the excess-energy accuracy. However, this improvement is wholly effective in the total accuracy if the theoretical moment l is smaller than or equal to a system intrinsic moment L. The simulation results thus indicate L ∼ 3 in this system, and we observed less accuracy in l = 4. We demonstrated the origins of parameter dependencies appearing in the crossing behavior and the oscillations of the energy error curves. With raising the moment l we observed, smaller values of the damping parameter provided more accurate results and smoother

  5. Fast quench reactor method

    DOEpatents

    Detering, Brent A.; Donaldson, Alan D.; Fincke, James R.; Kong, Peter C.; Berry, Ray A.

    1999-01-01

    A fast quench reaction includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a means of rapidly expanding a reactant stream, such as a restrictive convergent-divergent nozzle at its outlet end. Metal halide reactants are injected into the reactor chamber. Reducing gas is added at different stages in the process to form a desired end product and prevent back reactions. The resulting heated gaseous stream is then rapidly cooled by expansion of the gaseous stream.

  6. Simplified fast neutron dosimeter

    DOEpatents

    Sohrabi, Mehdi

    1979-01-01

    Direct fast-neutron-induced recoil and alpha particle tracks in polycarbonate films may be enlarged for direct visual observation and automated counting procedures employing electrochemical etching techniques. Electrochemical etching is, for example, carried out in a 28% KOH solution at room temperature by applying a 2000 V peak-to-peak voltage at 1 kHz frequency. Such recoil particle amplification can be used for the detection of wide neutron dose ranges from 1 mrad. to 1000 rads. or higher, if desired.

  7. Fast neutron dosimetry

    SciTech Connect

    DeLuca, P.M. Jr.; Pearson, D.W.

    1992-01-01

    This progress report concentrates on two major areas of dosimetry research: measurement of fast neutron kerma factors for several elements for monochromatic and white spectrum neutron fields and determination of the response of thermoluminescent phosphors to various ultra-soft X-ray energies and beta-rays. Dr. Zhixin Zhou from the Shanghai Institute of Radiation Medicine, People's Republic of China brought with him special expertise in the fabrication and use of ultra-thin TLD materials. Such materials are not available in the USA. The rather unique properties of these materials were investigated during this grant period.

  8. The fast encryption package

    NASA Technical Reports Server (NTRS)

    Bishop, Matt

    1988-01-01

    The organization of some tools to help improve passwork security at a UNIX-based site is described along with how to install and use them. These tools and their associated library enable a site to force users to pick reasonably safe passwords (safe being site configurable) and to enable site management to try to crack existing passworks. The library contains various versions of a very fast implementation of the Data Encryption Standard and of the one-way encryption functions used to encryp the password.

  9. Fast neutron nuclear reactor

    SciTech Connect

    Cabrillat, M. Th.; Lions, N.

    1985-01-08

    The invention relates to a fast neutron nuclear reactor of the integrated type comprising a cylindrical inner vessel. The inner vessel comprises two concentric ferrules and the connection between the hot collector defined within this vessel and the inlet port of the exchangers is brought about by a hot structure forming a heat baffle and supported by the inner ferrule and by a cold structure surrounding the hot structure, supported by the outer ferrule and sealingly connected to the exchanger. Application to the generation of electric power in nuclear power stations.

  10. FAST NEUTRONIC REACTOR

    DOEpatents

    Snell, A.H.

    1957-12-01

    This patent relates to a reactor and process for carrying out a controlled fast neutron chain reaction. A cubical reactive mass, weighing at least 920 metric tons, of uranium metal containing predominantly U/sup 238/ and having a U/sup 235/ content of at least 7.63% is assembled and the maximum neutron reproduction ratio is limited to not substantially over 1.01 by insertion and removal of a varying amount of boron, the reactive mass being substantially freed of moderator.

  11. Fast quench reactor method

    SciTech Connect

    Detering, B.A.; Donaldson, A.D.; Fincke, J.R.; Kong, P.C.; Berry, R.A.

    1999-08-10

    A fast quench reaction includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a means of rapidly expanding a reactant stream, such as a restrictive convergent-divergent nozzle at its outlet end. Metal halide reactants are injected into the reactor chamber. Reducing gas is added at different stages in the process to form a desired end product and prevent back reactions. The resulting heated gaseous stream is then rapidly cooled by expansion of the gaseous stream. 8 figs.

  12. FIRST SEASON QUIET OBSERVATIONS: MEASUREMENTS OF COSMIC MICROWAVE BACKGROUND POLARIZATION POWER SPECTRA AT 43 GHz IN THE MULTIPOLE RANGE 25 {<=} l {<=} 475

    SciTech Connect

    Bischoff, C.; Brizius, A.; Buder, I.; Kusaka, A.; Smith, K. M.; Chinone, Y.; Cleary, K.; Reeves, R.; Dumoulin, R. N.; Newburgh, L. B.; Zwart, J. T. L.; Monsalve, R.; Bustos, R.; Naess, S. K.; Eriksen, H. K.; Wehus, I. K.; Zuntz, J. A.; Bronfman, L.; Church, S. E.; Dickinson, C.

    2011-11-10

    The Q/U Imaging ExperimenT (QUIET) employs coherent receivers at 43 GHz and 94 GHz, operating on the Chajnantor plateau in the Atacama Desert in Chile, to measure the anisotropy in the polarization of the cosmic microwave background (CMB). QUIET primarily targets the B modes from primordial gravitational waves. The combination of these frequencies gives sensitivity to foreground contributions from diffuse Galactic synchrotron radiation. Between 2008 October and 2010 December, over 10,000 hr of data were collected, first with the 19 element 43 GHz array (3458 hr) and then with the 90 element 94 GHz array. Each array observes the same four fields, selected for low foregrounds, together covering Almost-Equal-To 1000 deg{sup 2}. This paper reports initial results from the 43 GHz receiver, which has an array sensitivity to CMB fluctuations of 69 {mu}K{radical}s. The data were extensively studied with a large suite of null tests before the power spectra, determined with two independent pipelines, were examined. Analysis choices, including data selection, were modified until the null tests passed. Cross-correlating maps with different telescope pointings is used to eliminate a bias. This paper reports the EE, BB, and EB power spectra in the multipole range l = 25-475. With the exception of the lowest multipole bin for one of the fields, where a polarized foreground, consistent with Galactic synchrotron radiation, is detected with 3{sigma} significance, the E-mode spectrum is consistent with the {Lambda}CDM model, confirming the only previous detection of the first acoustic peak. The B-mode spectrum is consistent with zero, leading to a measurement of the tensor-to-scalar ratio of r = 0.35{sup +1.06}{sub -0.87}. The combination of a new time-stream 'double-demodulation' technique, side-fed Dragonian optics, natural sky rotation, and frequent boresight rotation leads to the lowest level of systematic contamination in the B-mode power so far reported, below the level of r

  13. Fasting and sport: an introduction.

    PubMed

    Maughan, R J

    2010-06-01

    Most humans observe an overnight fast on a daily basis, and the human body copes well with short duration fasting. Periodic fasting is widely practised for cultural, religious or health reasons. Fasting may take many different forms. Prolonged restriction of food and fluid is harmful to health and performance, and it is often automatically assumed that intermittent fasting will lead to decrements in exercise performance. Athletes who choose to fast during training or competitions may therefore be at a disadvantage. The available evidence does not entirely support this view, but there is little or no information on the effects on elite athletes competing in challenging environments. Prolonged periods of training in the fasted state may not allow optimum adaptation of muscles and other tissues. Further research on a wide range of athletes with special nutrition needs is urgently required. In events where performance might be affected, other strategies to eliminate or minimise any effects must be sought.

  14. Fast-Acting Valve

    NASA Technical Reports Server (NTRS)

    Wojciechowski, Bogdan V. (Inventor); Pegg, Robert J. (Inventor)

    2003-01-01

    A fast-acting valve includes an annular valve seat that defines an annular valve orifice between the edges of the annular valve seat, an annular valve plug sized to cover the valve orifice when the valve is closed, and a valve-plug holder for moving the annular valve plug on and off the annular valve seat. The use of an annular orifice reduces the characteristic distance between the edges of the valve seat. Rather than this distance being equal to the diameter of the orifice, as it is for a conventional circular orifice, the characteristic distance equals the distance between the inner and outer radii (for a circular annulus). The reduced characteristic distance greatly reduces the gap required between the annular valve plug and the annular valve seat for the valve to be fully open, thereby greatly reducing the required stroke and corresponding speed and acceleration of the annular valve plug. The use of a valve-plug holder that is under independent control to move the annular valve plug between its open and closed positions is important for achieving controllable fast operation of the valve.

  15. Fast SCR Thyratron Driver

    SciTech Connect

    Nguyen, M.N.; /SLAC

    2007-06-18

    As part of an improvement project on the linear accelerator at SLAC, it was necessary to replace the original thyratron trigger generator, which consisted of two chassis, two vacuum tubes, and a small thyratron. All solid-state, fast rise, and high voltage thyratron drivers, therefore, have been developed and built for the 244 klystron modulators. The rack mounted, single chassis driver employs a unique way to control and generate pulses through the use of an asymmetric SCR, a PFN, a fast pulse transformer, and a saturable reactor. The resulting output pulse is 2 kV peak into 50 {Omega} load with pulse duration of 1.5 {mu}s FWHM at 180 Hz. The pulse risetime is less than 40 ns with less than 1 ns jitter. Various techniques are used to protect the SCR from being damaged by high voltage and current transients due to thyratron breakdowns. The end-of-line clipper (EOLC) detection circuit is also integrated into this chassis to interrupt the modulator triggering in the event a high percentage of line reflections occurred.

  16. Islamic fasting and multiple sclerosis

    PubMed Central

    2014-01-01

    Background Month-long daytime Ramadan fasting pose s major challenges to multiple sclerosis (MS) patients in Muslim countries. Physicians should have practical knowledge on the implications of fasting on MS. We present a summary of database searches (Cochrane Database of Systematic Reviews, PubMed) and a mini-symposium on Ramadan fasting and MS. In this symposium, we aimed to review the effect of fasting on MS and suggest practical guidelines on management. Discussion In general, fasting is possible for most stable patients. Appropriate amendment of drug regimens, careful monitoring of symptoms, as well as providing patients with available evidence on fasting and MS are important parts of management. Evidence from experimental studies suggests that calorie restriction before disease induction reduces inflammation and subsequent demyelination and attenuates disease severity. Fasting does not appear to have unfavorable effects on disease course in patients with mild disability (Expanded Disability Status Scale (EDSS) score ≤3). Most experts believed that during fasting (especially in summer), some MS symptoms (fatigue, fatigue perception, dizziness, spasticity, cognitive problems, weakness, vision, balance, gait) might worsen but return to normal levels during feasting. There was a general consensus that fasting is not safe for patients: on high doses of anti-convulsants, anti-spastics, and corticosteroids; with coagulopathy or active disease; during attacks; with EDSS score ≥7. Summary These data suggest that MS patients should have tailored care. Fasting in MS patients is a challenge that is directly associated with the spiritual belief of the patient. PMID:24655543

  17. Fast Food Jobs. National Study of Fast Food Employment.

    ERIC Educational Resources Information Center

    Charner, Ivan; Fraser, Bryna Shore

    A study examined employment in the fast-food industry. The national survey collected data from employees at 279 fast-food restaurants from seven companies. Female employees outnumbered males by two to one. The ages of those fast-food employees in the survey sample ranged from 14 to 71, with fully 70 percent being in the 16- to 20-year-old age…

  18. Measurement of Electron Density Using the Multipole Resonance Probe, Langmuir Probe and Optical Emission Spectroscopy in Low Pressure Plasmas with Different Electron Energy Distribution Functions

    NASA Astrophysics Data System (ADS)

    Oberberg, Moritz; Bibinov, Nikita; Ries, Stefan; Awakowicz, Peter; Institute of Electrical Engineering; Plasma Technology Team

    2016-09-01

    In recently publication, the young diagnostic tool Multipole Resonance Probe (MRP) for electron density measurements was introduced. It is based on active plasma resonance spectroscopy (APRS). The probe was simulated und evaluated for different devices. The geometrical and electrical symmetry simplifies the APRS model, so that the electron density can be easily calculated from the measured resonance. In this work, low pressure nitrogen mixture plasmas with different electron energy distribution functions (EEDF) are investigated. The results of the MRP measurement are compared with measurements of a Langmuir Probe (LP) and Optical Emission Spectroscopy (OES). Probes and OES measure in different regimes of kinetic electron energy. Both probes measure electrons with low kinetic energy (<10 eV), whereas the OES is influenced by electrons with high kinetic energy which are needed for transitions of molecule bands. By the determination of the absolute intensity of N2(C-B) and N2+(B-X)electron temperature and density can be calculated. In a non-maxwellian plasma, all plasma diagnostics need to be combined.

  19. S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide.

    PubMed

    Thomas, Sajesh P; Jayatilaka, Dylan; Guru Row, T N

    2015-10-14

    Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the intra- and intermolecular interactions formed by acetazolamide, a diuretic drug. Firstly, the analysis of charge density topology at the intermolecular level shows the presence of exceptionally strong interaction motifs such as a DDAA-AADD (D-donor, A-acceptor) type quadruple hydrogen bond motif and a sulfonamide dimer synthon. The nature and strength of intra-molecular S···O chalcogen bonding have been characterized using descriptors from the multipole model (MM) and XWR. Although pure geometrical criteria suggest the possibility of two intra-molecular S···O chalcogen bonded ring motifs, only one of them satisfies the "orbital geometry" so as to exhibit an interaction in terms of an electron density bond path and a bond critical point. The presence of 'σ-holes' on the sulfur atom leading to the S···O chalcogen bond has been visualized on the electrostatic potential surface and Laplacian isosurfaces close to the 'reactive surface'. The electron localizability indicator (ELI) and Roby bond orders derived from the 'experimental wave function' provide insights into the nature of S···O chalcogen bonding.

  20. Two-bead polarizable water models combined with a two-bead multipole force field (TMFF) for coarse-grained simulation of proteins.

    PubMed

    Li, Min; Zhang, John Z H

    2017-03-08

    The development of polarizable water models at coarse-grained (CG) levels is of much importance to CG molecular dynamics simulations of large biomolecular systems. In this work, we combined the newly developed two-bead multipole force field (TMFF) for proteins with the two-bead polarizable water models to carry out CG molecular dynamics simulations for benchmark proteins. In our simulations, two different two-bead polarizable water models are employed, the RTPW model representing five water molecules by Riniker et al. and the LTPW model representing four water molecules. The LTPW model is developed in this study based on the Martini three-bead polarizable water model. Our simulation results showed that the combination of TMFF with the LTPW model significantly stabilizes the protein's native structure in CG simulations, while the use of the RTPW model gives better agreement with all-atom simulations in predicting the residue-level fluctuation dynamics. Overall, the TMFF coupled with the two-bead polarizable water models enables one to perform an efficient and reliable CG dynamics study of the structural and functional properties of large biomolecules.

  1. Process diagnostics and monitoring using the multipole resonance probe in an inhomogeneous plasma for ion-assisted deposition of optical coatings

    NASA Astrophysics Data System (ADS)

    Styrnoll, T.; Harhausen, J.; Lapke, M.; Storch, R.; Brinkmann, R. P.; Foest, R.; Ohl, A.; Awakowicz, P.

    2013-08-01

    The application of a multipole resonance probe (MRP) for diagnostic and monitoring purposes in a plasma ion-assisted deposition (PIAD) process is reported. Recently, the MRP was proposed as an economical and industry compatible plasma diagnostic device (Lapke et al 2011 Plasma Sources Sci. Technol. 20 042001). The major advantages of the MRP are its robustness against dielectric coating and its high sensitivity to measure the electron density. The PIAD process investigated is driven by the advanced plasma source (APS), which generates an ion beam in the deposition chamber for the production of high performance optical coatings. With a background neutral pressure of p0 ˜ 20 mPa the plasma expands from the source region into the recipient, leading to an inhomogeneous spatial distribution. Electron density and electron temperature vary over the distance from substrate (ne ˜ 109 cm-3 and Te,eff ˜ 2 eV) to the APS (ne ≳ 1012 cm-3 and Te,eff ˜ 20 eV) (Harhausen et al 2012 Plasma Sources Sci. Technol. 21 035012). This huge variation of the plasma parameters represents a big challenge for plasma diagnostics to operate precisely for all plasma conditions. The results obtained by the MRP are compared to those from a Langmuir probe chosen as reference diagnostics. It is demonstrated that the MRP is suited for the characterization of the PIAD plasma as well as for electron density monitoring. The latter aspect offers the possibility to develop new control schemes for complex industrial plasma environments.

  2. Comparison of sustained off-resonance irradiation collisionally activated dissociation and multipole storage-assisted dissociation for top-down protein analysis

    SciTech Connect

    Keller, Karin M; Brodbelt, Jennifer S; Hettich, Robert {Bob} L; Van Berkel, Gary J

    2004-01-01

    Tandem mass spectrometric data acquired for small (8--18 kDa) intact proteins by sustained off-resonance irradiation collisionally activated dissociation (SORI-CAD) and multipole storage-assisted dissociation (MSAD) were compared, and the results indicate that the two activation methods do not always provide the same fragmentation patterns. In MSAD experiments, the charge state distribution made available by the ionization conditions may dictate the range of fragment ions that can be generated. In addition, conditions of high space charge within the hexapole impair transmission and/or trapping of high m/z species, which can result in loss of important precursor and product ions. Finally, the non-resonant nature of activation in MSAD can provide access to secondary dissociation processes that are not available by SORI. Because of these considerations, MSAD is less reliable than SORI for generating sequence tag data. However, it appears that MSAD samples 'preferred' cleavage processes (i.e. those occurring at D and P residues) just as well as SORI, which implies that MSAD data may be somewhat more compatible with search algorithms that utilize unprocessed fragment ion masses.

  3. Energy levels, wavelengths, and transition rates of multipole transitions (E1, E2, M1, M2) in Au{sup 67+} and Au{sup 66+} ions

    SciTech Connect

    Hamasha, Safeia

    2013-11-15

    The fully relativistic configuration interaction method of the FAC code is used to calculate atomic data for multipole transitions in Mg-like Au (Au{sup 67+}) and Al-like Au (Au{sup 66+}) ions. Generated atomic data are important in the modeling of M-shell spectra for heavy Au ions and Au plasma diagnostics. Energy levels, oscillator strengths and transition rates are calculated for electric-dipole (E1), electric quadrupole (E2), magnetic dipole (M1), and magnetic quadrupole (M2) for transitions between excited and ground states 3l−nl{sup ′}, such that n=4,5,6,7. The local central potential is derived using the Dirac–Fock–Slater method. Correlation effects to all orders are considered by the configuration interaction expansion. All relativistic effects are included in the calculations. Calculated energy levels are compared against published values that were calculated using the multi-reference many body perturbation theory, which includes higher order QED effects. Favorable agreement was observed, with less than 0.15% difference.

  4. FAST ACTING CURRENT SWITCH

    DOEpatents

    Batzer, T.H.; Cummings, D.B.; Ryan, J.F.

    1962-05-22

    A high-current, fast-acting switch is designed for utilization as a crowbar switch in a high-current circuit such as used to generate the magnetic confinement field of a plasma-confining and heat device, e.g., Pyrotron. The device particularly comprises a cylindrical housing containing two stationary, cylindrical contacts between which a movable contact is bridged to close the switch. The movable contact is actuated by a differential-pressure, airdriven piston assembly also within the housing. To absorb the acceleration (and the shock imparted to the device by the rapidly driven, movable contact), an adjustable air buffer assembly is provided, integrally connected to the movable contact and piston assembly. Various safety locks and circuit-synchronizing means are also provided to permit proper cooperation of the invention and the high-current circuit in which it is installed. (AEC)

  5. FAST OPENING SWITCH

    DOEpatents

    Bender, M.; Bennett, F.K.; Kuckes, A.F.

    1963-09-17

    A fast-acting electric switch is described for rapidly opening a circuit carrying large amounts of electrical power. A thin, conducting foil bridges a gap in this circuit and means are provided for producing a magnetic field and eddy currents in the foil, whereby the foil is rapidly broken to open the circuit across the gap. Advantageously the foil has a hole forming two narrow portions in the foil and the means producing the magnetic field and eddy currents comprises an annular coil having its annulus coaxial with the hole in the foil and turns adjacent the narrow portions of the foil. An electrical current flows through the coil to produce the magnetic field and eddy currents in the foil. (AEC)

  6. Fast thyratron driver

    SciTech Connect

    Nguyen, M.N.; Cassel, R.L.

    1991-04-01

    A fast solid-state pulse generator used as a thyratron grid driver for kicker pulsers, has been developed and built with power MOSFETs and a transmission line transformer. The MOSFET, pulsed on and off by a pair of P-N channel HEXFETs, switches charged capacitors into the transformer connected in parallel on one end and in series on the other end to step up the voltage. The resulting output pulse parameters are 2 kilovolts peak (into 50 Ohms), 13 nanoseconds risetime (10--90%), 250 nanoseconds duration, and less than 50 picoseconds pulse-to-pulse jitter. Various methods are employed to protect the MOSFETs from thyratron arc back, including the use of TransZorbs and a magnetic diode. 3 refs., 3 figs.

  7. FAST NEUTRON SPECTROMETER

    DOEpatents

    Davis, F.J.; Hurst, G.S.; Reinhardt, P.W.

    1959-08-18

    An improved proton recoil spectrometer for determining the energy spectrum of a fast neutron beam is described. Instead of discriminating against and thereby"throwing away" the many recoil protons other than those traveling parallel to the neutron beam axis as do conventional spectrometers, this device utilizes protons scattered over a very wide solid angle. An ovoidal gas-filled recoil chamber is coated on the inside with a scintillator. The ovoidal shape of the sensitive portion of the wall defining the chamber conforms to the envelope of the range of the proton recoils from the radiator disposed within the chamber. A photomultiplier monitors the output of the scintillator, and a counter counts the pulses caused by protons of energy just sufficient to reach the scintillator.

  8. Fast Radio Bursts

    NASA Astrophysics Data System (ADS)

    Kaspi, Victoria M.

    2017-01-01

    Fast Radio Bursts (FRBs) are a recently discovered phenomenon consisting of short (few ms) bursts of radio waves that have dispersion measures that strongly suggest an extragalactic and possibly cosmological origin. Current best estimates for the rate of FRBs is several thousand per sky per day at radio frequencies near 1.4 GHz. Even with so high a rate, to date, fewer than 20 FRBs have been reported, with one source showing repeated bursts. In this talk I will describe known FRB properties including what is known about the lone repeating source, as well as models for the origin of these mysterious events. I will also describe the CHIME radio telescope, currently under construction in Canada. Thanks to its great sensitivity and unprecedented field-of-view, CHIME promises major progress on FRBs.

  9. Fast word reading in pure alexia: "fast, yet serial".

    PubMed

    Bormann, Tobias; Wolfer, Sascha; Hachmann, Wibke; Neubauer, Claudia; Konieczny, Lars

    2015-01-01

    Pure alexia is a severe impairment of word reading in which individuals process letters serially with a pronounced length effect. Yet, there is considerable variation in the performance of alexic readers with generally very slow, but also occasionally fast responses, an observation addressed rarely in previous reports. It has been suggested that "fast" responses in pure alexia reflect residual parallel letter processing or that they may even be subserved by an independent reading system. Four experiments assessed fast and slow reading in a participant (DN) with pure alexia. Two behavioral experiments investigated frequency, neighborhood, and length effects in forced fast reading. Two further experiments measured eye movements when DN was forced to read quickly, or could respond faster because words were easier to process. Taken together, there was little support for the proposal that "qualitatively different" mechanisms or reading strategies underlie both types of responses in DN. Instead, fast responses are argued to be generated by the same serial-reading strategy.

  10. Fast pitch softball injuries.

    PubMed

    Meyers, M C; Brown, B R; Bloom, J A

    2001-01-01

    The popularity of fast pitch softball in the US and throughout the world is well documented. Along with this popularity, there has been a concomitant increase in the number of injuries. Nearly 52% of cases qualify as major disabling injuries requiring 3 weeks or more of treatment and 2% require surgery. Interestingly, 75% of injuries occur during away games and approximately 31% of traumas occur during nonpositional and conditioning drills. Injuries range from contusions and tendinitis to ligamentous disorders and fractures. Although head and neck traumas account for 4 to 12% of cases, upper extremity traumas account for 23 to 47% of all injuries and up to 19% of cases involve the knee. Approximately 34 to 42% of injuries occur when the athlete collides with another individual or object. Other factors involved include the quality of playing surface, athlete's age and experience level, and the excessive physical demands associated with the sport. Nearly 24% of injuries involve base running and are due to poor judgement, sliding technique, current stationary base design, unorthodox joint and extremity position during ground impact and catching of cleats. The increasing prevalence of overtraining syndrome among athletes has been attributed to an unclear definition of an optimal training zone, poor communication between player and coach, and the limited ability of bone and connective tissue to quickly respond to match the demands of the sport. This has led routinely to arm, shoulder and lumbar instability, chronic nonsteroidal anti-inflammatory drug (NSAID) use and time loss injuries in 45% of pitching staff during a single season. Specific attention to a safer playing environment, coaching and player education, and sport-specific training and conditioning would reduce the risk, rate and severity of fast pitch traumas. Padding of walls, backstops, rails and dugout areas, as well as minimising use of indoor facilities, is suggested to decrease the number of collision

  11. Fast dual tomography

    NASA Astrophysics Data System (ADS)

    Carrion, Philip M.

    1990-09-01

    This paper can be considered as a continuation of the work by Carrion and Carneiro (1989), where a generalized approach to linearized inversion of geophysical data was developed. Their method allows one to incorporate virtually any constraints in the inversion and reformulate the problem in the dual space of Langrangian multipliers (see also Carrion, 1989a). The constrained tomography makes traveltime inversion robust: it automatically rejects “bad data” which correspond to solutions beyond the chosen constraints and allows one to start inversion with an arbitrary chosen initial model.In this paper, I will derive basic formulas for constrained tomographic imaging that can be used in such areas of geophysics as global mapping of the earth interior, exploration geophysics, etc. The method is fast: an example that will be shown in the paper took only 6 min. of VAX CPU time. Had the conventional least-squares matrix inversion been used it would have taken more than 10 hours of the CPU time to solve the same problem.

  12. Fast foldable tent domes

    NASA Astrophysics Data System (ADS)

    Jägers, Aswin P. L.; Sliepen, Guus; Bettonvil, Felix C. M.; Hammerschlag, Robert H.

    2008-07-01

    In the near future ELTs (Extreme Large Telescopes) will be built. Preferably these telescopes should operate without obstructions in the near surrounding to reach optimal seeing conditions and avoid large turbulences with wind-gust accelerations around large obstacles. This applies also to future large solar telescopes. At present two foldable dome prototypes have been built on the Canary Islands: the Dutch Open Telescope (DOT, La Palma) and the GREGOR Telescope (Tenerife), having a diameter of 7 and 9 meter, respectively. The domes are usually fully retracted during observations. The research consists of measurements on the two domes. New camera systems are developed and placed inside the domes for precise dome deformation measurements within 0.1 mm over the whole dome size. Simultaneously, a variety of wind-speed and -direction sensors measure the wind field around the dome. In addition, fast sensitive air-pressure sensors placed on the supporting bows measure the wind pressure. The aim is to predict accurately the expected forces and deformations on up-scaled, fully retractable domes to make their construction more economically. The dimensions of 7 and 9 meter are large enough for realistic on-site tests in gusty wind and will give much more information than wind tunnel experiments.

  13. Parallel fast gauss transform

    SciTech Connect

    Sampath, Rahul S; Sundar, Hari; Veerapaneni, Shravan

    2010-01-01

    We present fast adaptive parallel algorithms to compute the sum of N Gaussians at N points. Direct sequential computation of this sum would take O(N{sup 2}) time. The parallel time complexity estimates for our algorithms are O(N/n{sub p}) for uniform point distributions and O( (N/n{sub p}) log (N/n{sub p}) + n{sub p}log n{sub p}) for non-uniform distributions using n{sub p} CPUs. We incorporate a plane-wave representation of the Gaussian kernel which permits 'diagonal translation'. We use parallel octrees and a new scheme for translating the plane-waves to efficiently handle non-uniform distributions. Computing the transform to six-digit accuracy at 120 billion points took approximately 140 seconds using 4096 cores on the Jaguar supercomputer. Our implementation is 'kernel-independent' and can handle other 'Gaussian-type' kernels even when explicit analytic expression for the kernel is not known. These algorithms form a new class of core computational machinery for solving parabolic PDEs on massively parallel architectures.

  14. Fast Feedback in Classroom Practice

    ERIC Educational Resources Information Center

    Emmett, Katrina; Klaassen, Kees; Eijkelhof, Harrie

    2009-01-01

    In this article we describe one application of the fast feedback method (see Berg 2003 "Aust. Sci. Teach. J." 28-34) in secondary mechanics education. Two teachers tried out a particular sequence twice, in consecutive years, once with and once without the use of fast feedback. We found the method to be successful, and the data that we obtained…

  15. Glycemic management during Jain fasts

    PubMed Central

    Julka, Sandeep; Sachan, Alok; Bajaj, Sarita; Sahay, Rakesh; Chawla, Rajeev; Agrawal, Navneet; Saboo, Banshi; Unnikrishnan, A. G.; Baruah, Manash P.; Parmar, Girish; Kalra, Sanjay

    2017-01-01

    This review describes the various fasts observed by adherents of the Jain religion. It attempts to classify them according to their suitability for people with diabetes and suggests appropriate regime and dose modification for those observing these fasts. The review is an endeavor to encourage rational and evidence-based management in this field of diabetology. PMID:28217525

  16. A hybrid fault diagnosis method based on second generation wavelet de-noising and local mean decomposition for rotating machinery.

    PubMed

    Liu, Zhiwen; He, Zhengjia; Guo, Wei; Tang, Zhangchun

    2016-03-01

    In order to extract fault features of large-scale power equipment from strong background noise, a hybrid fault diagnosis method based on the second generation wavelet de-noising (SGWD) and the local mean decomposition (LMD) is proposed in this paper. In this method, a de-noising algorithm of second generation wavelet transform (SGWT) using neighboring coefficients was employed as the pretreatment to remove noise in rotating machinery vibration signals by virtue of its good effect in enhancing the signal-noise ratio (SNR). Then, the LMD method is used to decompose the de-noised signals into several product functions (PFs). The PF corresponding to the faulty feature signal is selected according to the correlation coefficients criterion. Finally, the frequency spectrum is analyzed by applying the FFT to the selected PF. The proposed method is applied to analyze the vibration signals collected from an experimental gearbox and a real locomotive rolling bearing. The results demonstrate that the proposed method has better performances such as high SNR and fast convergence speed than the normal LMD method.

  17. Long Range Fast Tool Servo

    DTIC Science & Technology

    1993-05-31

    AD-A271 614 r, FINAL REPORT w to I OFFICE OF NAVAL RESEARCH [I on * LONG RANGE FAST TOOL SERVO I ONR CONTRACT NO. N00014-92-J-4082-PII Covering the...n I I 1 INTRODUCTION The PEC’s MAC 100 Fast Tool Servo (FTS) System has demonstrated the efficacy of fabricating off-axis parabolic segments on axis...by utilizing a fast tool motion to machine non-rotationally symmetric surfaces [1]. The key to this technique was a servo for the tool motion that had

  18. FastStats: Contraceptive Use

    MedlinePlus

    ... Inflicted Injury Life Stages and Populations Age Groups Adolescent Health Child Health Infant Health Older Persons' Health ... Contraceptive Use Infertility Reproductive Health Notice Regarding FastStats Mobile Application Get Email Updates To receive email updates ...

  19. FastStats: Sinus Conditions

    MedlinePlus

    ... please visit this page: About CDC.gov . FastStats Homepage Diseases and Conditions Anemia or Iron Deficiency Arthritis ... Statistics Tables for U.S. Adults: National Health Interview Survey, 2014, Table A-2 [PDF - 219 KB] Physician ...

  20. Fast Food: Tips for Choosing Healthier Options

    MedlinePlus

    ... make wise meal choices when going to a fast-food restaurant. By Mayo Clinic Staff Does following ... or healthy diet mean you must swear off fast food? Not necessarily. An occasional stop for fast ...

  1. Fasting in paediatric ambulatory surgery.

    PubMed

    Klemetti, Seija; Suominen, Tarja

    2008-02-01

    The purpose of this descriptive study was to examine how preoperative fasting and postoperative termination of the fast was experienced in ambulatory surgery by child patients and their mothers. The target group consisted of children (n = 12, age 2-10 years) who had undergone tonsillectomy/adenoidectomy, and their mothers. In the interviews, the mothers were asked to describe the problems connected with their child's preoperative fast and postoperative termination of the fast, as well as the things that went well in the process. Content analysis was carried out inductively. Preoperatively, the children were thirsty and anxious, but understood the fasting situation well. In some cases, there were conflicts between the child and his/her parent if fasting was prolonged. Parents also had doubts about their ability to implement the child's fast. Postoperatively, children had pains in their throats and stomachs, suffered from nausea, and had difficulty taking in nutrition and medication. Parents had worries about their child's home care, such as food intake and administration of pain medication. The possibility of postoperative bleeding and exacerbation of the child's condition was also worrying for the parents. The most evident result of the study was that parents need more information before their child's operation. Preparing the child for the operation by giving him/her nutrition as long as permitted enhances postoperative recovery and improves parents' control over the ambulatory surgical experience. Nurses should take a more active part in children's perioperative fasting and preoperative preparation of children and their parents. In further research, experimental studies should be designed in order to receive more evidence-based information for clinical practice.

  2. Steam turbine start up method based on predictive monitoring and control of thermal stresses

    SciTech Connect

    Matsumura, J.; Matsumoto, H.; Niyawara, S.; Urushidani, H.

    1985-04-01

    A turbine start up program decision and control method based on rotor thermal stresses has been developed. This method featured scheduling punctuality for the start up program, in addition to the start up optimization, and was especially suited to daily start up and shut down (DSS) units. The method was applied to a 375MW DSS unit which verified its effectiveness.

  3. Fast-Tracking Colostomy Closures.

    PubMed

    Nanavati, Aditya J; Prabhakar, Subramaniam

    2015-12-01

    There have been very few studies on applying fast-track principles to colostomy closures. We believe that outcome may be significantly improved with multimodal interventions in the peri-operative care of patients undergoing this procedure. A retrospective study was carried out comparing patients who had undergone colostomy closures by the fast-track and traditional care protocols at our centre. We intended to analyse peri-operative period and recovery in colostomy closures to confirm that fast-track surgery principles improved outcomes. Twenty-six patients in the fast-track arm and 24 patients in the traditional care arm had undergone colostomy closures. Both groups were comparable in terms of their baseline parameters. Patients in the fast-track group were ambulatory and accepted oral feeding earlier. There was a significant reduction in the duration of stay (4.73 ± 1.43 days vs. 7.21 ± 1.38 days, p = 0.0000). We did not observe a rise in complications or 30-day re-admissions. Fast-track surgery can safely be applied to colostomy closures. It shows earlier ambulation and reduction in length of hospital stay.

  4. A Simple and Fast Method Based on New Magnetic Ion Imprinted Polymer as a Highly Selective Sorbent for Preconcentration and Determination of Cadmium in Environmental Samples

    PubMed Central

    PANJALI, Zahra; ASGHARINEZHAD, Ali Akbar; EBRAHIMZADEH, Homeira; JALILIAN, Niloofar; YARAHMADI, Rasoul; SHAHTAHERI, Seyed Jamaleddin

    2016-01-01

    Background: The analysis of heavy metals at trace level is one of the main toxicologists concern, due to their vital rules in human`s life. Cadmium is one of these toxic heavy metals, which released to the environment from various industries. Methods: In order to determine Cd (II) ions in various matrices magnetic ion-imprinted polymer (IIP) method has been developed and applied. This nano-sorbent has been synthesized by coating an IIP compound on Fe3O4 nanoparticles core to achieve highest surface area. This polymer has been used to evaluate Cd (II) levels in food, river, and wastewater in Tehran, Iran. Results: Fe3O4@Cd-IIP was stable up to 300 °C. The various factors such as sample pH (optimized as 7), elution/sorption time (5 min), eluent amount (4 mL HCL), and its concentration (2 mol L−1) were optimized. Analysis instrument in all steps was Flame Atomic Abortion Spectrophotometer (FAAS). In this study, the detection limit was determined down to 0.6 μg L−1. Conclusion: This method was applied successfully for the preconcentration and determination of Cd (II) ions in environmental samples obtained from rivers, various foods and wastewater. In addition, the accuracy of the method was confirmed by analyzing a certified reference material (Seronorm LOT NO2525) and spiked real samples. PMID:27928531

  5. S/G-1: an ab initio force-field blending frozen Hermite Gaussian densities and distributed multipoles. Proof of concept and first applications to metal cations.

    PubMed

    Chaudret, Robin; Gresh, Nohad; Narth, Christophe; Lagardère, Louis; Darden, Thomas A; Cisneros, G Andrés; Piquemal, Jean-Philip

    2014-09-04

    We demonstrate as a proof of principle the capabilities of a novel hybrid MM'/MM polarizable force field to integrate short-range quantum effects in molecular mechanics (MM) through the use of Gaussian electrostatics. This lead to a further gain in accuracy in the representation of the first coordination shell of metal ions. It uses advanced electrostatics and couples two point dipole polarizable force fields, namely, the Gaussian electrostatic model (GEM), a model based on density fitting, which uses fitted electronic densities to evaluate nonbonded interactions, and SIBFA (sum of interactions between fragments ab initio computed), which resorts to distributed multipoles. To understand the benefits of the use of Gaussian electrostatics, we evaluate first the accuracy of GEM, which is a pure density-based Gaussian electrostatics model on a test Ca(II)-H2O complex. GEM is shown to further improve the agreement of MM polarization with ab initio reference results. Indeed, GEM introduces nonclassical effects by modeling the short-range quantum behavior of electric fields and therefore enables a straightforward (and selective) inclusion of the sole overlap-dependent exchange-polarization repulsive contribution by means of a Gaussian damping function acting on the GEM fields. The S/G-1 scheme is then introduced. Upon limiting the use of Gaussian electrostatics to metal centers only, it is shown to be able to capture the dominant quantum effects at play on the metal coordination sphere. S/G-1 is able to accurately reproduce ab initio total interaction energies within closed-shell metal complexes regarding each individual contribution including the separate contributions of induction, polarization, and charge-transfer. Applications of the method are provided for various systems including the HIV-1 NCp7-Zn(II) metalloprotein. S/G-1 is then extended to heavy metal complexes. Tested on Hg(II) water complexes, S/G-1 is shown to accurately model polarization up to quadrupolar

  6. Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments.

    PubMed

    Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N; Hoser, Anna A; Sanjuan-Szklarz, W Fabiola; Gutmann, Matthias J; Makal, Anna; Malińska, Maura; Bąk, Joanna M; Woźniak, Krzysztof

    2014-01-01

    A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported. A total of 13 charge-density-quality data sets of α-oxalic acid dihydrate (C2H2O4·2H2O) were subject to Hansen-Coppens-based modelling of electron density. The obtained parameters and properties were then statistically analysed yielding a clear picture of their variability across the different measurements. Additionally, a computational approach (CRYSTAL and PIXEL programs) was utilized to support and examine the experimental findings. The aim of the study was to show the real accuracy and interpretation limits of the charge-density-derived data. An investigation of raw intensities showed that most of the reflections (60-70%) fulfil the normality test and the lowest ratio is observed for weak reflections. It appeared that unit-cell parameters are determined to the order of 10(-3) Å (for cell edges) and 10(-2) ° (for angles), and compare well with the older studies of the same compound and with the new 100 K neutron diffraction data set. Fit discrepancy factors are determined within a 0.5% range, while the residual density extrema are about ±0.16 (3) e Å(-3). The geometry is very well reproducible between different data sets. Regarding the multipole model, the largest errors are present on the valence shell charge-transfer parameters. In addition, symmetry restrictions of multipolar parameters, with respect to local coordinate systems, are well preserved. Standard deviations for electron density are lowest at bond critical points, being especially small for the hydrogen-bonded contacts. The same is true for kinetic and potential energy densities. This is also the case for the electrostatic potential distribution, which is statistically most significant in the hydrogen-bonded regions. Standard deviations for the integrated atomic charges are equal to about 0.1 e. Dipole moments for the water molecule are comparable with

  7. Fast molecular shocks. II - Emission from fast dissociative shocks

    NASA Technical Reports Server (NTRS)

    Neufeld, David A.; Dalgarno, A.

    1989-01-01

    The line radiations emitted in the cooling gas behind a fast dissociative shock are studied. The intensities emitted in high rotational transitions of the neutral molecules CO, SiO, HCN, CN, NO, and SO are estimated, as well as in rovibrational transitions of the molecular ions HeH(+) and OH(+) in radio recombination lines of atomic hydrogen and in fine-structure transitions of C, C(+), O, and Si(+). The predictions are compared with the observed intensities of line emission from the Orion-KL region. For Orion-KL the observations do not exclude, but probably do not require, the presence of a fast dissociative shock. Emission from SiO in high-J rotational states and from vibrationally excited OH(+), HeH(+), HeH(+), and SO(+) may be detectable from dissociative shocks under suitable conditions of preshock density and shock velocity; such emission may prove to be a useful diagnostic probe of fast shock activity.

  8. An omni-directional optical antenna and its beam control method based on the EC-KPA algorithm for mobile FSO.

    PubMed

    Shang, Tao; Yang, Yintang; Li, Weixu; Wang, Xin; Jia, Jijun

    2013-01-28

    In order to ensure the communication link stability in mobile FSO system, a new omni-directional optical antenna is designed. Being aimed at discontinuous tracking, a novel beam control method based on the error correction Kalman prediction algorithm (EC-KPA) is proposed. The comparison of EC-KPA and the conventional Kalman prediction algorithm (KPA) is given. Numerical simulations about beam control method are carried out. The results show that the prediction accuracy of EC-KPA is improved about 77% than that of KPA in Gaussian noise situation, and that the increase is up to 12.92 times in strong noise situation. Therefore, the beam control method is feasible, and this optical antenna can meet the demands of fast mobile FSO.

  9. [Diabetic patients in the Yom Kippur fast--who can fast and how to treat the fasting patients].

    PubMed

    Katz, Yisrael; Zangen, David; Leibowitz, Gil; Szalalt, Auryan

    2009-09-01

    Jews all over the world fast on Yom Kippur, a fast lasting 25 hours. For diabetic patients and their physicians the fast is a significant challenge. The Jewish law exempts patients from fasting if the fast endangers the patient's health. In order to know if they can fast safely, many diabetic patients consult their physicians. In this review, the authors summarize the potential risk for fasting in diabetic patients and propose treatment protocols for patients who intend to fast. The principle recommendations are based on data related to fasting diabetic patients during the Ramadan fast, which is shorter than Yom Kippur. Furthermore, practical suggestions are based on a recent Israeli study on type 1 diabetic patients fasting for 25 hours, taking into account the Jewish law. Every diabetic patient who intends to fast should consult his physician for assurance that fasting is safe. The physician should pay special attention to patients on intensive insulin treatment or on sulfonylureas. Some, but not all these patients, should avoid fasting. In case these patients decide to fast, intensive monitoring of blood glucose is required during the fast to prevent severe hypoglycemia.

  10. Performance analysis of fast backprojection for synthetic-aperture radar processing

    NASA Astrophysics Data System (ADS)

    Ulander, Lars M.; Hellsten, Hans; Stenstroem, Gunnar

    2001-08-01

    Exact SAR inversion for a linear aperture may be obtained using fast transform techniques. Alternatively, backprojection in time domain may be used which can also handle general curved apertures. In the past, however, backprojection has seldom been used due to its heavy computational burden. We show in the paper that the backprojection method can be formulated as an exact recursive method based on factorization of the aperture. By sampling the backprojected data in local polar coordinates it is shown that the number of operations is drastically reduced and can be made to approach that of fast transform algorithms.

  11. A parallel multiple path tracing method based on OptiX for infrared image generation

    NASA Astrophysics Data System (ADS)

    Wang, Hao; Wang, Xia; Liu, Li; Long, Teng; Wu, Zimu

    2015-12-01

    Infrared image generation technology is being widely used in infrared imaging system performance evaluation, battlefield environment simulation and military personnel training, which require a more physically accurate and efficient method for infrared scene simulation. A parallel multiple path tracing method based on OptiX was proposed to solve the problem, which can not only increase computational efficiency compared to serial ray tracing using CPU, but also produce relatively accurate results. First, the flaws of current ray tracing methods in infrared simulation were analyzed and thus a multiple path tracing method based on OptiX was developed. Furthermore, the Monte Carlo integration was employed to solve the radiation transfer equation, in which the importance sampling method was applied to accelerate the integral convergent rate. After that, the framework of the simulation platform and its sensor effects simulation diagram were given. Finally, the results showed that the method could generate relatively accurate radiation images if a precise importance sampling method was available.

  12. HI Intensity Mapping with FAST

    NASA Astrophysics Data System (ADS)

    Bigot-Sazy, M.-A.; Ma, Y.-Z.; Battye, R. A.; Browne, I. W. A.; Chen, T.; Dickinson, C.; Harper, S.; Maffei, B.; Olivari, L. C.; Wilkinsondagger, P. N.

    2016-02-01

    We discuss the detectability of large-scale HI intensity fluctuations using the FAST telescope. We present forecasts for the accuracy of measuring the Baryonic Acoustic Oscillations and constraining the properties of dark energy. The FAST 19-beam L-band receivers (1.05-1.45 GHz) can provide constraints on the matter power spectrum and dark energy equation of state parameters (w0,wa) that are comparable to the BINGO and CHIME experiments. For one year of integration time we find that the optimal survey area is 6000 deg2. However, observing with larger frequency coverage at higher redshift (0.95-1.35 GHz) improves the projected errorbars on the HI power spectrum by more than 2 σ confidence level. The combined constraints from FAST, CHIME, BINGO and Planck CMB observations can provide reliable, stringent constraints on the dark energy equation of state.

  13. Future Assets, Student Talent (FAST)

    NASA Technical Reports Server (NTRS)

    1992-01-01

    Future Assets, Student Talent (FAST) motivates and prepares talented students with disabilities to further their education and achieve High Tech and professional employment. The FAST program is managed by local professionals, business, and industry leaders; it is modeled after High School High Tech project TAKE CHARGE started in Los Angeles in 1983. Through cooperative efforts of Alabama Department of Education, Vocational Rehabilitation, Adult and Children Services, and the President's Committee on Employment of People with Disabilities, north central Alabama was chosen as the second site for a High School High Tech project. In 1986 local business, industry, education, government agencies, and rehabilitation representatives started FAST. The program objectives and goals, results and accomplishments, and survey results are included.

  14. Fast reactors and nuclear nonproliferation

    SciTech Connect

    Avrorin, E.N.; Rachkov, V.I.; Chebeskov, A.N.

    2013-07-01

    Problems are discussed with regard to nuclear fuel cycle resistance in fast reactors to nuclear proliferation risk due to the potential for use in military programs of the knowledge, technologies and materials gained from peaceful nuclear power applications. Advantages are addressed for fast reactors in the creation of a more reliable mode of nonproliferation in the closed nuclear fuel cycle in comparison with the existing fully open and partially closed fuel cycles of thermal reactors. Advantages and shortcomings are also discussed from the point of view of nonproliferation from the start with fast reactors using plutonium of thermal reactor spent fuel and enriched uranium fuel to the gradual transition using their own plutonium as fuel. (authors)

  15. A homotopy method based on WENO schemes for solving steady state problems of hyperbolic conservation laws

    DTIC Science & Technology

    2012-09-03

    use of so-called probability-one methods [22]. The significant advantage of homotopy method to compute steady state solutions is free of Courant ...A homotopy method based on WENO schemes for solving steady state problems of hyperbolic conservation laws Wenrui Hao∗ Jonathan D. Hauenstein† Chi...robustness of the new method . Keywords homotopy continuation, hyperbolic conservation laws, WENO scheme, steady state problems. ∗Department of Applied and

  16. Interlaminar Stresses by Refined Beam Theories and the Sinc Method Based on Interpolation of Highest Derivative

    NASA Technical Reports Server (NTRS)

    Slemp, Wesley C. H.; Kapania, Rakesh K.; Tessler, Alexander

    2010-01-01

    Computation of interlaminar stresses from the higher-order shear and normal deformable beam theory and the refined zigzag theory was performed using the Sinc method based on Interpolation of Highest Derivative. The Sinc method based on Interpolation of Highest Derivative was proposed as an efficient method for determining through-the-thickness variations of interlaminar stresses from one- and two-dimensional analysis by integration of the equilibrium equations of three-dimensional elasticity. However, the use of traditional equivalent single layer theories often results in inaccuracies near the boundaries and when the lamina have extremely large differences in material properties. Interlaminar stresses in symmetric cross-ply laminated beams were obtained by solving the higher-order shear and normal deformable beam theory and the refined zigzag theory with the Sinc method based on Interpolation of Highest Derivative. Interlaminar stresses and bending stresses from the present approach were compared with a detailed finite element solution obtained by ABAQUS/Standard. The results illustrate the ease with which the Sinc method based on Interpolation of Highest Derivative can be used to obtain the through-the-thickness distributions of interlaminar stresses from the beam theories. Moreover, the results indicate that the refined zigzag theory is a substantial improvement over the Timoshenko beam theory due to the piecewise continuous displacement field which more accurately represents interlaminar discontinuities in the strain field. The higher-order shear and normal deformable beam theory more accurately captures the interlaminar stresses at the ends of the beam because it allows transverse normal strain. However, the continuous nature of the displacement field requires a large number of monomial terms before the interlaminar stresses are computed as accurately as the refined zigzag theory.

  17. Customer Credit Scoring Method Based on the SVDD Classification Model with Imbalanced Dataset

    NASA Astrophysics Data System (ADS)

    Tian, Bo; Nan, Lin; Zheng, Qin; Yang, Lei

    Customer credit scoring is a typical class of pattern classification problem with imbalanced dataset. A new customer credit scoring method based on the support vector domain description (SVDD) classification model was proposed in this paper. Main techniques of customer credit scoring were reviewed. The SVDD model with imbalanced dataset was analyzed and the predication method of customer credit scoring based on the SVDD model was proposed. Our experimental results confirm that our approach is effective in ranking and classifying customer credit.

  18. Higher order multipole magnet tolerances

    SciTech Connect

    Chao, A.W.; Lee, M.J.; Morton, P.M.

    1988-01-01

    Due to field impurities in the magnets in a storage ring or circular accelerator the values of the betatron frequencies for a given particle in a beam are dependent upon the energy and betatron amplitude of the particle as well as the values of the energy dispersion and betatron functions at the magnets. A method has been developed for finding the values of the betatron frequencies for any particle with given field impurities. This method has been used to study the quality of several preliminary designs of some of the quadrupole magnets in PEP by comparing the variations of the betatron frequencies over the maximum expected range of values of the particle energy and betatron amplitude. The expressions for the values of betatron frequencies as functions of the various beam and machine parameters are derived. Some of the results for the evaluation of two types of the PEP magnets are also presented. A discussion of these results is given as well. 3 refs., 5 figs., 2 tabs.

  19. Fast Setting Cement - Literature Survey

    DTIC Science & Technology

    1973-01-01

    materials does produce early set times and high strengths . It is re- ported, also, that the addition of 1.5 percent Ca"l 2 to clinkers contain- Ing more than...produce high strength concrete. They include addition of iron asggregate, physical treatment of clinker , ’ addition of highly reactive SiO2 or Ca0, and...Fast-Fix. The Western Co. has developed materials designated as Fast-Fix with rapid setting and high strength properties. Published data show i .1

  20. [Preoperative fasting guidelines: an update].

    PubMed

    López Muñoz, A C; Busto Aguirreurreta, N; Tomás Braulio, J

    2015-03-01

    Anesthesiology societies have issued various guidelines on preoperative fasting since 1990, not only to decrease the incidence of lung aspiration and anesthetic morbidity, but also to increase patient comfort prior to anesthesia. Some of these societies have been updating their guidelines, as such that, since 2010, we now have 2 evidence-based preoperative fasting guidelines available. In this article, an attempt is made to review these updated guidelines, as well as the current instructions for more controversial patients such as infants, the obese, and a particular type of ophthalmic surgery.

  1. Fast, Massively Parallel Data Processors

    NASA Technical Reports Server (NTRS)

    Heaton, Robert A.; Blevins, Donald W.; Davis, ED

    1994-01-01

    Proposed fast, massively parallel data processor contains 8x16 array of processing elements with efficient interconnection scheme and options for flexible local control. Processing elements communicate with each other on "X" interconnection grid with external memory via high-capacity input/output bus. This approach to conditional operation nearly doubles speed of various arithmetic operations.

  2. Fast excitation variable period wiggler

    SciTech Connect

    van Steenbergen, A.; Gallardo, J.; Romano, T.; Woodle, M.

    1991-01-01

    The design of an easily stackable, variable period length, fast excitation driven wiggler, making use of geometrically alternating substacks of Vanadium Permandur ferromagnetic laminations, interspaced with conductive, non magnetic, laminations which act as eddy current induced field reflectors,'' is discussed and experimental results obtained with short wiggler models are presented.

  3. Fast excitation variable period wiggler

    SciTech Connect

    van Steenbergen, A.; Gallardo, J.; Romano, T.; Woodle, M.

    1991-12-31

    The design of an easily stackable, variable period length, fast excitation driven wiggler, making use of geometrically alternating substacks of Vanadium Permandur ferromagnetic laminations, interspaced with conductive, non magnetic, laminations which act as eddy current induced ``field reflectors,`` is discussed and experimental results obtained with short wiggler models are presented.

  4. Enhanced Model for Fast Ignition

    SciTech Connect

    Mason, Rodney J.

    2010-10-12

    Laser Fusion is a prime candidate for alternate energy production, capable of serving a major portion of the nation's energy needs, once fusion fuel can be readily ignited. Fast Ignition may well speed achievement of this goal, by reducing net demands on laser pulse energy and timing precision. However, Fast Ignition has presented a major challenge to modeling. This project has enhanced the computer code ePLAS for the simulation of the many specialized phenomena, which arise with Fast Ignition. The improved code has helped researchers to understand better the consequences of laser absorption, energy transport, and laser target hydrodynamics. ePLAS uses efficient implicit methods to acquire solutions for the electromagnetic fields that govern the accelerations of electrons and ions in targets. In many cases, the code implements fluid modeling for these components. These combined features, "implicitness and fluid modeling," can greatly facilitate calculations, permitting the rapid scoping and evaluation of experiments. ePLAS can be used on PCs, Macs and Linux machines, providing researchers and students with rapid results. This project has improved the treatment of electromagnetics, hydrodynamics, and atomic physics in the code. It has simplified output graphics, and provided new input that avoids the need for source code access by users. The improved code can now aid university, business and national laboratory users in pursuit of an early path to success with Fast Ignition.

  5. Fast Atom Bombardment Mass Spectrometry.

    ERIC Educational Resources Information Center

    Rinehart, Kenneth L., Jr.

    1982-01-01

    Discusses reactions and characteristics of fast atom bombardment (FAB) mass spectroscopy in which samples are ionized in a condensed state by bombardment with xenon or argon atoms, yielding positive/negative secondary ions. Includes applications of FAB to structural problems and considers future developments using the technique. (Author/JN)

  6. Fast-response cloud chamber

    NASA Technical Reports Server (NTRS)

    Fogal, G. L.

    1977-01-01

    Wall structure keeps chambers at constant, uniform temperature, yet allows them to be cooled rapidly if necessary. Wall structure, used in fast-response cloud chamber, has surface heater and coolant shell separated by foam insulation. It is lightweight and requires relatively little power.

  7. Fault Diagnosis for Rotating Machinery: A Method based on Image Processing

    PubMed Central

    Lu, Chen; Wang, Yang; Ragulskis, Minvydas; Cheng, Yujie

    2016-01-01

    Rotating machinery is one of the most typical types of mechanical equipment and plays a significant role in industrial applications. Condition monitoring and fault diagnosis of rotating machinery has gained wide attention for its significance in preventing catastrophic accident and guaranteeing sufficient maintenance. With the development of science and technology, fault diagnosis methods based on multi-disciplines are becoming the focus in the field of fault diagnosis of rotating machinery. This paper presents a multi-discipline method based on image-processing for fault diagnosis of rotating machinery. Different from traditional analysis method in one-dimensional space, this study employs computing method in the field of image processing to realize automatic feature extraction and fault diagnosis in a two-dimensional space. The proposed method mainly includes the following steps. First, the vibration signal is transformed into a bi-spectrum contour map utilizing bi-spectrum technology, which provides a basis for the following image-based feature extraction. Then, an emerging approach in the field of image processing for feature extraction, speeded-up robust features, is employed to automatically exact fault features from the transformed bi-spectrum contour map and finally form a high-dimensional feature vector. To reduce the dimensionality of the feature vector, thus highlighting main fault features and reducing subsequent computing resources, t-Distributed Stochastic Neighbor Embedding is adopt to reduce the dimensionality of the feature vector. At last, probabilistic neural network is introduced for fault identification. Two typical rotating machinery, axial piston hydraulic pump and self-priming centrifugal pumps, are selected to demonstrate the effectiveness of the proposed method. Results show that the proposed method based on image-processing achieves a high accuracy, thus providing a highly effective means to fault diagnosis for rotating machinery. PMID

  8. Fault Diagnosis for Rotating Machinery: A Method based on Image Processing.

    PubMed

    Lu, Chen; Wang, Yang; Ragulskis, Minvydas; Cheng, Yujie

    2016-01-01

    Rotating machinery is one of the most typical types of mechanical equipment and plays a significant role in industrial applications. Condition monitoring and fault diagnosis of rotating machinery has gained wide attention for its significance in preventing catastrophic accident and guaranteeing sufficient maintenance. With the development of science and technology, fault diagnosis methods based on multi-disciplines are becoming the focus in the field of fault diagnosis of rotating machinery. This paper presents a multi-discipline method based on image-processing for fault diagnosis of rotating machinery. Different from traditional analysis method in one-dimensional space, this study employs computing method in the field of image processing to realize automatic feature extraction and fault diagnosis in a two-dimensional space. The proposed method mainly includes the following steps. First, the vibration signal is transformed into a bi-spectrum contour map utilizing bi-spectrum technology, which provides a basis for the following image-based feature extraction. Then, an emerging approach in the field of image processing for feature extraction, speeded-up robust features, is employed to automatically exact fault features from the transformed bi-spectrum contour map and finally form a high-dimensional feature vector. To reduce the dimensionality of the feature vector, thus highlighting main fault features and reducing subsequent computing resources, t-Distributed Stochastic Neighbor Embedding is adopt to reduce the dimensionality of the feature vector. At last, probabilistic neural network is introduced for fault identification. Two typical rotating machinery, axial piston hydraulic pump and self-priming centrifugal pumps, are selected to demonstrate the effectiveness of the proposed method. Results show that the proposed method based on image-processing achieves a high accuracy, thus providing a highly effective means to fault diagnosis for rotating machinery.

  9. Modified van der Pauw method based on formulas solvable by the Banach fixed point method

    NASA Astrophysics Data System (ADS)

    Cieśliński, Jan L.

    2012-11-01

    We propose a modification of the standard van der Pauw method for determining the resistivity and Hall coefficient of flat thin samples of arbitrary shape. Considering a different choice of resistance measurements we derive a new formula which can be numerically solved (with respect to sheet resistance) by the Banach fixed point method for any values of experimental data. The convergence is especially fast in the case of almost symmetric van der Pauw configurations (e.g., clover shaped samples).

  10. A new metal detection method based on balanced coil for mobile phone wireless charging system

    NASA Astrophysics Data System (ADS)

    Zhou, B.; Liu, Z. Z.; Chen, H. X.; Zeng, H.; Hei, T.

    2016-08-01

    The wireless charging time of mobile phone will increase greatly if the metal objects mix in the magnetic field coupling area. In addition, the fire may be caused as for the high temperature of metal objects. The paper proposed an improved detecting method based on balance coil for mobile phone wireless charging system according to comparing the advantages and disadvantages of traditional metal detection methods. The circuit model was established, and hardware and software were optimized. At last, experimental results verified the theoretical analysis.

  11. High capacity image steganography method based on framelet and compressive sensing

    NASA Astrophysics Data System (ADS)

    Xiao, Moyan; He, Zhibiao

    2015-12-01

    To improve the capacity and imperceptibility of image steganography, a novel high capacity and imperceptibility image steganography method based on a combination of framelet and compressive sensing (CS) is put forward. Firstly, SVD (Singular Value Decomposition) transform to measurement values obtained by compressive sensing technique to the secret data. Then the singular values in turn embed into the low frequency coarse subbands of framelet transform to the blocks of the cover image which is divided into non-overlapping blocks. Finally, use inverse framelet transforms and combine to obtain the stego image. The experimental results show that the proposed steganography method has a good performance in hiding capacity, security and imperceptibility.

  12. Material grain size characterization method based on energy attenuation coefficient spectrum and support vector regression.

    PubMed

    Li, Min; Zhou, Tong; Song, Yanan

    2016-07-01

    A grain size characterization method based on energy attenuation coefficient spectrum and support vector regression (SVR) is proposed. First, the spectra of the first and second back-wall echoes are cut into several frequency bands to calculate the energy attenuation coefficient spectrum. Second, the frequency band that is sensitive to grain size variation is determined. Finally, a statistical model between the energy attenuation coefficient in the sensitive frequency band and average grain size is established through SVR. Experimental verification is conducted on austenitic stainless steel. The average relative error of the predicted grain size is 5.65%, which is better than that of conventional methods.

  13. Novel method based on DDE technology for computer-aided alignment

    NASA Astrophysics Data System (ADS)

    Huang, Yifan; Li, Lin

    2008-03-01

    A new method based on Dynamic Data Exchange (DDE) technology for computer-aided alignment is put forward in this paper. It is adopted to realize the automatic data transferring between Matlab and Zemax optical software. Based on the analysis of CAA and its procedure, a self-made program is developed to perform all the CAA steps under Matlab environment. Flow process of this program is shown in this paper. A Gregorian system is adopted as an example to verify the feasibility of the program. Comparisons of the image quality between the misaligned system and the post-aligned system are presented. Results show that this program is very effective.

  14. A new stereo matching method based on threshold constrained minimum spanning tree

    NASA Astrophysics Data System (ADS)

    Cao, Hai; Ding, Yan; Du, Ming; Zhao, Liangjin; Yuan, Yating

    2017-01-01

    This paper proposes a novelty dense stereo matching method based on TC-MST (Threshold Constrained Minimum Spanning Tree), which aims to improve the accuracy of distance measuring. Due to the threshold has a great impact on the results of image segments, to select a better threshold, we adopt iteration threshold method. And then we uses MST to calculate the cost aggregation, and utilize the winner-take-all algorithm for the cost aggregation to obtain the disparity. Finally the method proposed is used in a distance measuring system. The experiment results show that this method improves the distance measuring accuracy compared with BM (block matching).

  15. On the applications of algebraic grid generation methods based on transfinite interpolation

    NASA Technical Reports Server (NTRS)

    Nguyen, Hung Lee

    1989-01-01

    Algebraic grid generation methods based on transfinite interpolation called the two-boundary and four-boundary methods are applied for generating grids with highly complex boundaries. These methods yield grid point distributions that allow for accurate application to regions of sharp gradients in the physical domain or time-dependent problems with small length scale phenomena. Algebraic grids are derived using the two-boundary and four-boundary methods for applications in both two- and three-dimensional domains. Grids are developed for distinctly different geometrical problems and the two-boundary and four-boundary methods are demonstrated to be applicable to a wide class of geometries.

  16. Multi-level SLIC superpixels segmentation method based on edge detection operator

    NASA Astrophysics Data System (ADS)

    Ni, Sen; Fu, Dongmei; Yang, Tao

    2016-10-01

    Simple linear iterative clustering (SLIC) super-pixel algorithm for its excellent performance and efficient border holding computational efficiency is widely used in image processing. But with the increase of the number of super-pixels, there will be a lot of redundancy in the image merging process. In this paper, we propose a multi-level super-pixels method based SLIC algorithm, which focuses on the target area to set up edge detection operator for generating multi-level super-pixels. Simulation results show that the proposed method ensures the accuracy of extraction and improves the computational efficiency.

  17. Infrared image segmentation method based on spatial coherence histogram and maximum entropy

    NASA Astrophysics Data System (ADS)

    Liu, Songtao; Shen, Tongsheng; Dai, Yao

    2014-11-01

    In order to segment the target well and suppress background noises effectively, an infrared image segmentation method based on spatial coherence histogram and maximum entropy is proposed. First, spatial coherence histogram is presented by weighting the importance of the different position of these pixels with the same gray-level, which is obtained by computing their local density. Then, after enhancing the image by spatial coherence histogram, 1D maximum entropy method is used to segment the image. The novel method can not only get better segmentation results, but also have a faster computation time than traditional 2D histogram-based segmentation methods.

  18. A Novel Microfluidic Flow Rate Detection Method Based on Surface Plasmon Resonance Temperature Imaging

    PubMed Central

    Deng, Shijie; Wang, Peng; Liu, Shengnan; Zhao, Tianze; Xu, Shanzhi; Guo, Mingjiang; Yu, Xinglong

    2016-01-01

    A novel microfluidic flow rate detection method based on surface plasmon resonance (SPR) temperature imaging is proposed. The measurement is performed by space-resolved SPR imaging of the flow induced temperature variations. Theoretical simulations and analysis were performed to demonstrate a proof of concept using this approach. Experiments were implemented and results showed that water flow rates within a wide range of tens to hundreds of μL/min could be detected. The flow rate sensor is resistant to disturbances and can be easily integrated into microfluidic lab-on-chip systems. PMID:27347960

  19. A level-set-based topology optimisation for acoustic-elastic coupled problems with a fast BEM-FEM solver

    NASA Astrophysics Data System (ADS)

    Isakari, Hiroshi; Kondo, Toyohiro; Takahashi, Toru; Matsumoto, Toshiro

    2017-03-01

    This paper presents a structural optimisation method in three-dimensional acoustic-elastic coupled problems. The proposed optimisation method finds an optimal allocation of elastic materials which reduces the sound level on some fixed observation points. In the process of the optimisation, configuration of the elastic materials is expressed with a level set function, and the distribution of the level set function is iteratively updated with the help of the topological derivative. The topological derivative is associated with state and adjoint variables which are the solutions of the acoustic-elastic coupled problems. In this paper, the acoustic-elastic coupled problems are solved by a BEM-FEM coupled solver, in which the fast multipole method (FMM) and a multi-frontal solver for sparse matrices are efficiently combined. Along with the detailed formulations for the topological derivative and the BEM-FEM coupled solver, we present some numerical examples of optimal designs of elastic sound scatterer to manipulate sound waves, from which we confirm the effectiveness of the present method.

  20. A method based on multi-sensor data fusion for fault detection of planetary gearboxes.

    PubMed

    Lei, Yaguo; Lin, Jing; He, Zhengjia; Kong, Detong

    2012-01-01

    Studies on fault detection and diagnosis of planetary gearboxes are quite limited compared with those of fixed-axis gearboxes. Different from fixed-axis gearboxes, planetary gearboxes exhibit unique behaviors, which invalidate fault diagnosis methods that work well for fixed-axis gearboxes. It is a fact that for systems as complex as planetary gearboxes, multiple sensors mounted on different locations provide complementary information on the health condition of the systems. On this basis, a fault detection method based on multi-sensor data fusion is introduced in this paper. In this method, two features developed for planetary gearboxes are used to characterize the gear health conditions, and an adaptive neuro-fuzzy inference system (ANFIS) is utilized to fuse all features from different sensors. In order to demonstrate the effectiveness of the proposed method, experiments are carried out on a planetary gearbox test rig, on which multiple accelerometers are mounted for data collection. The comparisons between the proposed method and the methods based on individual sensors show that the former achieves much higher accuracies in detecting planetary gearbox faults.

  1. A New Multistage Medical Segmentation Method Based on Superpixel and Fuzzy Clustering

    PubMed Central

    Wei, Benzheng; Yu, Zhen; Yang, Gongping; Yin, Yilong

    2014-01-01

    The medical image segmentation is the key approach of image processing for brain MRI images. However, due to the visual complex appearance of image structures and the imaging characteristic, it is still challenging to automatically segment brain MRI image. A new multi-stage segmentation method based on superpixel and fuzzy clustering (MSFCM) is proposed to achieve the good brain MRI segmentation results. The MSFCM utilizes the superpixels as the clustering objects instead of pixels, and it can increase the clustering granularity and overcome the influence of noise and bias effectively. In the first stage, the MRI image is parsed into several atomic areas, namely, superpixels, and a further parsing step is adopted for the areas with bigger gray variance over setting threshold. Subsequently, designed fuzzy clustering is carried out to the fuzzy membership of each superpixel, and an iterative broadcast method based on the Butterworth function is used to redefine their classifications. Finally, the segmented image is achieved by merging the superpixels which have the same classification label. The simulated brain database from BrainWeb site is used in the experiments, and the experimental results demonstrate that MSFCM method outperforms the traditional FCM algorithm in terms of segmentation accuracy and stability for MRI image. PMID:24734117

  2. Application of a data-mining method based on Bayesian networks to lesion-deficit analysis

    NASA Technical Reports Server (NTRS)

    Herskovits, Edward H.; Gerring, Joan P.

    2003-01-01

    Although lesion-deficit analysis (LDA) has provided extensive information about structure-function associations in the human brain, LDA has suffered from the difficulties inherent to the analysis of spatial data, i.e., there are many more variables than subjects, and data may be difficult to model using standard distributions, such as the normal distribution. We herein describe a Bayesian method for LDA; this method is based on data-mining techniques that employ Bayesian networks to represent structure-function associations. These methods are computationally tractable, and can represent complex, nonlinear structure-function associations. When applied to the evaluation of data obtained from a study of the psychiatric sequelae of traumatic brain injury in children, this method generates a Bayesian network that demonstrates complex, nonlinear associations among lesions in the left caudate, right globus pallidus, right side of the corpus callosum, right caudate, and left thalamus, and subsequent development of attention-deficit hyperactivity disorder, confirming and extending our previous statistical analysis of these data. Furthermore, analysis of simulated data indicates that methods based on Bayesian networks may be more sensitive and specific for detecting associations among categorical variables than methods based on chi-square and Fisher exact statistics.

  3. A Method Based on Multi-Sensor Data Fusion for Fault Detection of Planetary Gearboxes

    PubMed Central

    Lei, Yaguo; Lin, Jing; He, Zhengjia; Kong, Detong

    2012-01-01

    Studies on fault detection and diagnosis of planetary gearboxes are quite limited compared with those of fixed-axis gearboxes. Different from fixed-axis gearboxes, planetary gearboxes exhibit unique behaviors, which invalidate fault diagnosis methods that work well for fixed-axis gearboxes. It is a fact that for systems as complex as planetary gearboxes, multiple sensors mounted on different locations provide complementary information on the health condition of the systems. On this basis, a fault detection method based on multi-sensor data fusion is introduced in this paper. In this method, two features developed for planetary gearboxes are used to characterize the gear health conditions, and an adaptive neuro-fuzzy inference system (ANFIS) is utilized to fuse all features from different sensors. In order to demonstrate the effectiveness of the proposed method, experiments are carried out on a planetary gearbox test rig, on which multiple accelerometers are mounted for data collection. The comparisons between the proposed method and the methods based on individual sensors show that the former achieves much higher accuracies in detecting planetary gearbox faults. PMID:22438750

  4. A new nonlinear reconstruction method based on total variation regularization of neutron penumbral imaging

    SciTech Connect

    Qian Weixin; Qi Shuangxi; Wang Wanli; Cheng Jinming; Liu Dongbing

    2011-09-15

    Neutron penumbral imaging is a significant diagnostic technique in laser-driven inertial confinement fusion experiment. It is very important to develop a new reconstruction method to improve the resolution of neutron penumbral imaging. A new nonlinear reconstruction method based on total variation (TV) regularization is proposed in this paper. A TV-norm is used as regularized term to construct a smoothing functional for penumbral image reconstruction in the new method, in this way, the problem of penumbral image reconstruction is transformed to the problem of a functional minimization. In addition, a fixed point iteration scheme is introduced to solve the problem of functional minimization. The numerical experimental results show that, compared to linear reconstruction method based on Wiener filter, the TV regularized nonlinear reconstruction method is beneficial to improve the quality of reconstructed image with better performance of noise smoothing and edge preserving. Meanwhile, it can also obtain the spatial resolution with 5 {mu}m which is higher than the Wiener method.

  5. A novel antibody humanization method based on epitopes scanning and molecular dynamics simulation.

    PubMed

    Zhang, Ding; Chen, Cai-Feng; Zhao, Bin-Bin; Gong, Lu-Lu; Jin, Wen-Jing; Liu, Jing-Jun; Wang, Jing-Fei; Wang, Tian-Tian; Yuan, Xiao-Hui; He, You-Wen

    2013-01-01

    1-17-2 is a rat anti-human DEC-205 monoclonal antibody that induces internalization and delivers antigen to dendritic cells (DCs). The potentially clinical application of this antibody is limited by its murine origin. Traditional humanization method such as complementarity determining regions (CDRs) graft often leads to a decreased or even lost affinity. Here we have developed a novel antibody humanization method based on computer modeling and bioinformatics analysis. First, we used homology modeling technology to build the precise model of Fab. A novel epitope scanning algorithm was designed to identify antigenic residues in the framework regions (FRs) that need to be mutated to human counterpart in the humanization process. Then virtual mutation and molecular dynamics (MD) simulation were used to assess the conformational impact imposed by all the mutations. By comparing the root-mean-square deviations (RMSDs) of CDRs, we found five key residues whose mutations would destroy the original conformation of CDRs. These residues need to be back-mutated to rescue the antibody binding affinity. Finally we constructed the antibodies in vitro and compared their binding affinity by flow cytometry and surface plasmon resonance (SPR) assay. The binding affinity of the refined humanized antibody was similar to that of the original rat antibody. Our results have established a novel method based on epitopes scanning and MD simulation for antibody humanization.

  6. Techniques for Fast Stereoscopic MRI

    PubMed Central

    Guttman, Michael A.; McVeigh, Elliot R.

    2007-01-01

    Stereoscopic MRI can impart 3D perception with only two image acquisitions. This economy over standard multiplanar 3D volume renderings allows faster frame rates, which are needed for real-time imaging applications. Real-time 3D perception may enhance the appreciation of complex anatomical structures, and may improve hand-eye coordination while manipulating a medical device during an image-guided interventional procedure. To this goal, a system is being developed to acquire and display stereoscopic MR images in real-time. A clinically used, fast gradient-recalled echo-train sequence has been modified to produce stereo image pairs. Features have been added for depth cueing, view sharing, and bulk signal suppression. A workstation was attached to a clinical MR scanner for fast data extraction, image reconstruction and stereoscopic image display. PMID:11477636

  7. Fast Moreau envelope computation I

    NASA Astrophysics Data System (ADS)

    Lucet, Yves

    2006-11-01

    The present article summarizes the state of the art algorithms to compute the discrete Moreau envelope, and presents a new linear-time algorithm, named NEP for NonExpansive Proximal mapping. Numerical comparisons between the NEP and two existing algorithms: The Linear-time Legendre Transform (LLT) and the Parabolic Envelope (PE) algorithms are performed. Worst-case time complexity, convergence results, and examples are included. The fast Moreau envelope algorithms first factor the Moreau envelope as several one-dimensional transforms and then reduce the brute force quadratic worst-case time complexity to linear time by using either the equivalence with Fast Legendre Transform algorithms, the computation of a lower envelope of parabolas, or, in the convex case, the non expansiveness of the proximal mapping.

  8. Causes of Extremely Fast CMEs

    NASA Technical Reports Server (NTRS)

    Feynman, Joan; Ruzmaikin, Alexander

    2006-01-01

    We study CMEs observed by LASCO to have plane of the sky velocities exceeding 1500 km/sec. We find that these extremely fast CMEs are typically associated with flares accompanied by erupting prominences. Our results are consistent with a single CME initiation process that consists of three stages. The initial stage is brought about by the emergence of new magnetic flux, which interacts with the pre-existing magnetic configuration and results in a slow rise of the magnetic structure. The second stage is a fast reconnection phase with flaring, filament eruption and a sudden increase of the rise velocity of the magnetic structure (CME). The third stage consists of propagation in the corona. We discuss the sources of these CMEs and the need for improved understanding of the first and third stages.

  9. Why are idioms recognized fast?

    PubMed

    Tabossi, Patrizia; Fanari, Rachele; Wolf, Kinou

    2009-06-01

    It is an established fact that idiomatic expressions are fast to process. However, the explanation of the phenomenon is controversial. Using a semantic judgment paradigm, where people decide whether a string is meaningful or not, the present experiment tested the predictions deriving from the three main theories of idiom recognition-the lexical representation hypothesis, the idiom decomposition hypothesis, and the configuration hypothesis. Participants were faster at judging decomposable idioms, nondecomposable idioms, and clichés than at judging their matched controls. The effect was comparable for all conventional expressions. The results were interpreted as suggesting that, as posited by the configuration hypothesis, the fact that they are known expressions, rather than idiomaticity, explains their fast recognition.

  10. A fast meteor detection algorithm

    NASA Astrophysics Data System (ADS)

    Gural, P.

    2016-01-01

    A low latency meteor detection algorithm for use with fast steering mirrors had been previously developed to track and telescopically follow meteors in real-time (Gural, 2007). It has been rewritten as a generic clustering and tracking software module for meteor detection that meets both the demanding throughput requirements of a Raspberry Pi while also maintaining a high probability of detection. The software interface is generalized to work with various forms of front-end video pre-processing approaches and provides a rich product set of parameterized line detection metrics. Discussion will include the Maximum Temporal Pixel (MTP) compression technique as a fast thresholding option for feeding the detection module, the detection algorithm trade for maximum processing throughput, details on the clustering and tracking methodology, processing products, performance metrics, and a general interface description.

  11. Fast quench reactor and method

    DOEpatents

    Detering, Brent A.; Donaldson, Alan D.; Fincke, James R.; Kong, Peter C.

    2002-09-24

    A fast quench reaction includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a restrictive convergent-divergent nozzle at its outlet end. Reactants are injected into the reactor chamber. The resulting heated gaseous stream is then rapidly cooled by passage through the nozzle. This "freezes" the desired end product(s) in the heated equilibrium reaction stage.

  12. Fast quench reactor and method

    DOEpatents

    Detering, Brent A.; Donaldson, Alan D.; Fincke, James R.; Kong, Peter C.

    1998-01-01

    A fast quench reaction includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a restrictive convergent-divergent nozzle at its outlet end. Reactants are injected into the reactor chamber. The resulting heated gaseous stream is then rapidly cooled by passage through the nozzle. This "freezes" the desired end product(s) in the heated equilibrium reaction stage.

  13. Fast quench reactor and method

    DOEpatents

    Detering, B.A.; Donaldson, A.D.; Fincke, J.R.; Kong, P.C.

    1998-05-12

    A fast quench reactor includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a restrictive convergent-divergent nozzle at its outlet end. Reactants are injected into the reactor chamber. The resulting heated gaseous stream is then rapidly cooled by passage through the nozzle. This ``freezes`` the desired end product(s) in the heated equilibrium reaction stage. 7 figs.

  14. Fast Anomaly Discovery Given Duplicates

    DTIC Science & Technology

    2012-12-01

    skipping the computations for duplicate points in SN(ui) that have ci larger than k, the runtime complexity is enhanced significantly. That is, in...Fast anomaly discovery given duplicates Jay-Yoon Lee, U Kang, Danai Koutra, Christos Faloutsos Dec 2012 CMU-CS-12-146 School of Computer Science...ES) Carnegie Mellon University,School of Computer Science,Pittsburgh,PA,15213 8. PERFORMING ORGANIZATION REPORT NUMBER 9. SPONSORING/MONITORING

  15. Fast track to 340B.

    PubMed

    Gricius, Robert F; Wong, Douglas

    2016-01-01

    Hospitals that are newly qualified for the 340B Drug Pricing Program may have an opportunity for fast-track approval to participate in the program. Three steps are required to seize this opportunity: Use data analytics to assess current and future percentages of Medicaid utilization and eligibility for federal SSI cash benefits. Determine the feasibility of early cost report filing. Prepare appropriate documentation and undertake the initial enrollment process.

  16. Fast quench reactor and method

    DOEpatents

    Detering, Brent A.; Donaldson, Alan D.; Fincke, James R.; Kong, Peter C.

    2002-01-01

    A fast quench reaction includes a reactor chamber having a high temperature heating means such as a plasma torch at its inlet and a restrictive convergent-divergent nozzle at its outlet end. Reactants are injected into the reactor chamber. The resulting heated gaseous stream is then rapidly cooled by passage through the nozzle. This "freezes" the desired end product(s) in the heated equilibrium reaction stage.

  17. Sputtering of fast meteoroids' surface

    NASA Astrophysics Data System (ADS)

    Popova, O. P.; Strelkov, A. S.; Sidneva, S. N.

    Entering meteoroids are subjected by direct impacts of molecules of the individual constituents of the air, when the body approaching the Earth at heights of about 300-100 km. At meteor velocities about 72 km/s the energy of air molecules is about 800 eV and oxygen atoms have energy about 400 eV. Particles with such energies don't penetrate into deep layers of entering body and are concentrated in narrow surface layer of about hundreds angstroms. Action of air particles on meteoroid leads to both heating of meteoroid and sputtering of meteoroid surface. Sputtering effect was supposed as explanation of this high altitude ionization and luminosity (Brosch et al, 2001), which aren't explained by classical ablation theory. Sputtering results in appearance of fast particles, which also may be exited and/or ionized. Flux of these particles causes formation of ionized meteor trails recording by radars. For bigger bodies fast particles may create luminous area at the altitudes above altitude of intensive evaporation. We demonstrate physical model, which allows us to describe sputtering of meteoroid surface under impacts of incoming air particles. We consider sputtering of meteoroid with composition close to hondritic one at the altitude 150 km. Fast particles are really sputtered from meteoroid surface. They carry out about 10% of incoming flux energy. There are also reflected particles, but the most part of total particle outcome is formed by particles of meteor substance. Presence of fast particles possibly explains a large size of meteors in diffuse stage at high altitudes (above 130 km). The sputtering is neglectable in the case of meteor velocities below 30 km/s. Sputtered and reflected particles have enough high ionization degree (˜ (1-5) 10-2, that is larger than ionization degree of surrounding atmosphere (˜ 10-5div 10-6)).

  18. Diagnostics for Fast Ignition Science

    SciTech Connect

    MacPhee, A; Akli, K; Beg, F; Chen, C; Chen, H; Clarke, R; Hey, D; Freeman, R; Kemp, A; Key, M; King, J; LePape, S; Link, A; Ma, T; Nakamura, N; Offermann, D; Ovchinnikov, V; Patel, P; Phillips, T; Stephens, R; Town, R; Wei, M; VanWoerkom, L; Mackinnon, A

    2008-05-06

    The concept for Electron Fast Ignition Inertial Confinement Fusion demands sufficient laser energy be transferred from the ignitor pulse to the assembled fuel core via {approx}MeV electrons. We have assembled a suite of diagnostics to characterize such transfer. Recent experiments have simultaneously fielded absolutely calibrated extreme ultraviolet multilayer imagers at 68 and 256eV; spherically bent crystal imagers at 4 and 8keV; multi-keV crystal spectrometers; MeV x-ray bremmstrahlung and electron and proton spectrometers (along the same line of sight); nuclear activation samples and a picosecond optical probe based interferometer. These diagnostics allow careful measurement of energy transport and deposition during and following laser-plasma interactions at extremely high intensities in both planar and conical targets. Augmented with accurate on-shot laser focal spot and pre-pulse characterization, these measurements are yielding new insight into energy coupling and are providing critical data for validating numerical PIC and hybrid PIC simulation codes in an area that is crucial for many applications, particularly fast ignition. Novel aspects of these diagnostics and how they are combined to extract quantitative data on ultra high intensity laser plasma interactions are discussed, together with implications for full-scale fast ignition experiments.

  19. [Fasting and physical endurance capacity].

    PubMed

    Schürch, P M

    1993-03-01

    Fasting, or zero calorie diets are used not only by overweight people as a means of losing weight, but by athletes too. Their use is then explained on philosophical grounds, with the aim of even enhancing sports performance. The purpose of this investigation consisted of quantifying the effects of a 10-day fast on maximum performance capacity and endurance (as measured on a bicycle ergometer) of 12 female students of physical education of normal weight. The measurements included resting and exercise metabolism determinants, as well as weight and lean body mass. The main results show that after the diet period the maximum ergometric performance was lower in absolute terms as well as in relation to weight or lean body mass. Performance capacity for submaximal exercise was also reduced. Fat combustion was enhanced both at rest and during exercise. The reduction of maximum performance and endurance capacity may be explained by an enhanced muscle breakdown, an efficiency drop of muscular work, and an inadequate glycogen content of the acting muscles. Shorter fasting periods of 24-36 hours also lead to a lower performance level for exercise bouts extending from several minutes to 1-3 hours. An enhancement of fat combustion was always conspicuous. One may conclude that optimal physical performance is dependent on full hepatic and muscle glycogen stores. Glycogen concentration in the liver decreases sharply as a matter of fact after merely one day of carbohydrate shortage. Zero calorie or low carbohydrate diets are thus at variance with an optimal physical work capacity.

  20. A repeating fast radio burst

    NASA Astrophysics Data System (ADS)

    Spitler, L. G.; Scholz, P.; Hessels, J. W. T.; Bogdanov, S.; Brazier, A.; Camilo, F.; Chatterjee, S.; Cordes, J. M.; Crawford, F.; Deneva, J.; Ferdman, R. D.; Freire, P. C. C.; Kaspi, V. M.; Lazarus, P.; Lynch, R.; Madsen, E. C.; McLaughlin, M. A.; Patel, C.; Ransom, S. M.; Seymour, A.; Stairs, I. H.; Stappers, B. W.; van Leeuwen, J.; Zhu, W. W.

    2016-03-01

    Fast radio bursts are millisecond-duration astronomical radio pulses of unknown physical origin that appear to come from extragalactic distances. Previous follow-up observations have failed to find additional bursts at the same dispersion measure (that is, the integrated column density of free electrons between source and telescope) and sky position as the original detections. The apparent non-repeating nature of these bursts has led to the suggestion that they originate in cataclysmic events. Here we report observations of ten additional bursts from the direction of the fast radio burst FRB 121102. These bursts have dispersion measures and sky positions consistent with the original burst. This unambiguously identifies FRB 121102 as repeating and demonstrates that its source survives the energetic events that cause the bursts. Additionally, the bursts from FRB 121102 show a wide range of spectral shapes that appear to be predominantly intrinsic to the source and which vary on timescales of minutes or less. Although there may be multiple physical origins for the population of fast radio bursts, these repeat bursts with high dispersion measure and variable spectra specifically seen from the direction of FRB 121102 support an origin in a young, highly magnetized, extragalactic neutron star.

  1. Heterogeneous Transmutation Sodium Fast Reactor

    SciTech Connect

    S. E. Bays

    2007-09-01

    The threshold-fission (fertile) nature of Am-241 is used to destroy this minor actinide by capitalizing upon neutron capture instead of fission within a sodium fast reactor. This neutron-capture and its subsequent decay chain leads to the breeding of even neutron number plutonium isotopes. A slightly moderated target design is proposed for breeding plutonium in an axial blanket located above the active “fast reactor” driver fuel region. A parametric study on the core height and fuel pin diameter-to-pitch ratio is used to explore the reactor and fuel cycle aspects of this design. This study resulted in both non-flattened and flattened core geometries. Both of these designs demonstrated a high capacity for removing americium from the fuel cycle. A reactivity coefficient analysis revealed that this heterogeneous design will have comparable safety aspects to a homogeneous reactor of comparable size. A mass balance analysis revealed that the heterogeneous design may reduce the number of fast reactors needed to close the current once-through light water reactor fuel cycle.

  2. A repeating fast radio burst.

    PubMed

    Spitler, L G; Scholz, P; Hessels, J W T; Bogdanov, S; Brazier, A; Camilo, F; Chatterjee, S; Cordes, J M; Crawford, F; Deneva, J; Ferdman, R D; Freire, P C C; Kaspi, V M; Lazarus, P; Lynch, R; Madsen, E C; McLaughlin, M A; Patel, C; Ransom, S M; Seymour, A; Stairs, I H; Stappers, B W; van Leeuwen, J; Zhu, W W

    2016-03-10

    Fast radio bursts are millisecond-duration astronomical radio pulses of unknown physical origin that appear to come from extragalactic distances. Previous follow-up observations have failed to find additional bursts at the same dispersion measure (that is, the integrated column density of free electrons between source and telescope) and sky position as the original detections. The apparent non-repeating nature of these bursts has led to the suggestion that they originate in cataclysmic events. Here we report observations of ten additional bursts from the direction of the fast radio burst FRB 121102. These bursts have dispersion measures and sky positions consistent with the original burst. This unambiguously identifies FRB 121102 as repeating and demonstrates that its source survives the energetic events that cause the bursts. Additionally, the bursts from FRB 121102 show a wide range of spectral shapes that appear to be predominantly intrinsic to the source and which vary on timescales of minutes or less. Although there may be multiple physical origins for the population of fast radio bursts, these repeat bursts with high dispersion measure and variable spectra specifically seen from the direction of FRB 121102 support an origin in a young, highly magnetized, extragalactic neutron star.

  3. Fast superconducting magnetic field switch

    DOEpatents

    Goren, Yehuda; Mahale, Narayan K.

    1996-01-01

    The superconducting magnetic switch or fast kicker magnet is employed with electron stream or a bunch of electrons to rapidly change the direction of flow of the electron stream or bunch of electrons. The apparatus employs a beam tube which is coated with a film of superconducting material. The tube is cooled to a temperature below the superconducting transition temperature and is subjected to a constant magnetic field which is produced by an external dc magnet. The magnetic field produced by the dc magnet is less than the critical field for the superconducting material, thus, creating a Meissner Effect condition. A controllable fast electromagnet is used to provide a magnetic field which supplements that of the dc magnet so that when the fast magnet is energized the combined magnetic field is now greater that the critical field and the superconducting material returns to its normal state allowing the magnetic field to penetrate the tube. This produces an internal field which effects the direction of motion and of the electron stream or electron bunch. The switch can also operate as a switching mechanism for charged particles.

  4. Fast superconducting magnetic field switch

    DOEpatents

    Goren, Y.; Mahale, N.K.

    1996-08-06

    The superconducting magnetic switch or fast kicker magnet is employed with electron stream or a bunch of electrons to rapidly change the direction of flow of the electron stream or bunch of electrons. The apparatus employs a beam tube which is coated with a film of superconducting material. The tube is cooled to a temperature below the superconducting transition temperature and is subjected to a constant magnetic field which is produced by an external dc magnet. The magnetic field produced by the dc magnet is less than the critical field for the superconducting material, thus, creating a Meissner Effect condition. A controllable fast electromagnet is used to provide a magnetic field which supplements that of the dc magnet so that when the fast magnet is energized the combined magnetic field is now greater that the critical field and the superconducting material returns to its normal state allowing the magnetic field to penetrate the tube. This produces an internal field which effects the direction of motion and of the electron stream or electron bunch. The switch can also operate as a switching mechanism for charged particles. 6 figs.

  5. A fast immersed boundary method for external incompressible viscous flows using lattice Green's functions

    NASA Astrophysics Data System (ADS)

    Liska, Sebastian; Colonius, Tim

    2017-02-01

    A new parallel, computationally efficient immersed boundary method for solving three-dimensional, viscous, incompressible flows on unbounded domains is presented. Immersed surfaces with prescribed motions are generated using the interpolation and regularization operators obtained from the discrete delta function approach of the original (Peskin's) immersed boundary method. Unlike Peskin's method, boundary forces are regarded as Lagrange multipliers that are used to satisfy the no-slip condition. The incompressible Navier-Stokes equations are discretized on an unbounded staggered Cartesian grid and are solved in a finite number of operations using lattice Green's function techniques. These techniques are used to automatically enforce the natural free-space boundary conditions and to implement a novel block-wise adaptive grid that significantly reduces the run-time cost of solutions by limiting operations to grid cells in the immediate vicinity and near-wake region of the immersed surface. These techniques also enable the construction of practical discrete viscous integrating factors that are used in combination with specialized half-explicit Runge-Kutta schemes to accurately and efficiently solve the differential algebraic equations describing the discrete momentum equation, incompressibility constraint, and no-slip constraint. Linear systems of equations resulting from the time integration scheme are efficiently solved using an approximation-free nested projection technique. The algebraic properties of the discrete operators are used to reduce projection steps to simple discrete elliptic problems, e.g. discrete Poisson problems, that are compatible with recent parallel fast multipole methods for difference equations. Numerical experiments on low-aspect-ratio flat plates and spheres at Reynolds numbers up to 3700 are used to verify the accuracy and physical fidelity of the formulation.

  6. A fast platform for simulating semi-flexible fiber suspensions applied to cell mechanics

    NASA Astrophysics Data System (ADS)

    Nazockdast, Ehssan; Rahimian, Abtin; Zorin, Denis; Shelley, Michael

    2017-01-01

    We present a novel platform for the large-scale simulation of three-dimensional fibrous structures immersed in a Stokesian fluid and evolving under confinement or in free-space in three dimensions. One of the main motivations for this work is to study the dynamics of fiber assemblies within biological cells. For this, we also incorporate the key biophysical elements that determine the dynamics of these assemblies, which include the polymerization and depolymerization kinetics of fibers, their interactions with molecular motors and other objects, their flexibility, and hydrodynamic coupling. This work, to our knowledge, is the first technique to include many-body hydrodynamic interactions (HIs), and the resulting fluid flows, in cellular assemblies of flexible fibers. We use non-local slender body theory to compute the fluid-structure interactions of the fibers and a second-kind boundary integral formulation for other rigid bodies and the confining boundary. A kernel-independent implementation of the fast multipole method is utilized for efficient evaluation of HIs. The deformation of the fibers is described by nonlinear Euler-Bernoulli beam theory and their polymerization is modeled by the reparametrization of the dynamic equations in the appropriate non-Lagrangian frame. We use a pseudo-spectral representation of fiber positions and implicit time-stepping to resolve large fiber deformations, and to allow time-steps not excessively constrained by temporal stiffness or fiber-fiber interactions. The entire computational scheme is parallelized, which enables simulating assemblies of thousands of fibers. We use our method to investigate two important questions in the mechanics of cell division: (i) the effect of confinement on the hydrodynamic mobility of microtubule asters; and (ii) the dynamics of the positioning of mitotic spindle in complex cell geometries. Finally to demonstrate the general applicability of the method, we simulate the sedimentation of a cloud of

  7. Quantum interference of fast atoms scattered off crystal surfaces

    NASA Astrophysics Data System (ADS)

    Gravielle, M. S.

    2015-01-01

    The striking observation of interference structures produced by grazing impact of fast atoms on crystal surfaces reported a few years ago [1,2] has given rise to the development of a powerful surface analysis technique. This article gives a brief account of the main features of the process, using the Surface Eikonal (SE) approximation as a theoretical tool to analyze the different mechanisms responsible for the quantum interference. The SE approach is a semiclassical method based on the use of the eikonal wave function, which takes into account the coherent superposition of transition amplitudes for different axially channeled trajectories. It has proved to provide a quite good description of experimental diffraction patterns for different collision systems.

  8. [Fast Implementation Method of Protein Spots Detection Based on CUDA].

    PubMed

    Xiong, Bangshu; Ye, Yijia; Ou, Qiaofeng; Zhang, Haodong

    2016-02-01

    In order to improve the efficiency of protein spots detection, a fast detection method based on CUDA was proposed. Firstly, the parallel algorithms of the three most time-consuming parts in the protein spots detection algorithm: image preprocessing, coarse protein point detection and overlapping point segmentation were studied. Then, according to single instruction multiple threads executive model of CUDA to adopted data space strategy of separating two-dimensional (2D) images into blocks, various optimizing measures such as shared memory and 2D texture memory are adopted in this study. The results show that the operative efficiency of this method is obviously improved compared to CPU calculation. As the image size increased, this method makes more improvement in efficiency, such as for the image with the size of 2,048 x 2,048, the method of CPU needs 52,641 ms, but the GPU needs only 4,384 ms.

  9. Global fast dynamic terminal sliding mode control for a quadrotor UAV.

    PubMed

    Xiong, Jing-Jing; Zhang, Guo-Bao

    2017-01-01

    A control method based on global fast dynamic terminal sliding mode control (TSMC) technique is proposed to design the flight controller for performing the finite-time position and attitude tracking control of a small quadrotor UAV. Firstly, the dynamic model of the quadrotor is divided into two subsystems, i.e., a fully actuated subsystem and an underactuated subsystem. Secondly, the dynamic flight controllers of the quadrotor are formulated based on global fast dynamic TSMC, which is able to guarantee that the position and velocity tracking errors of all system state variables converge to zero in finite-time. Moreover, the global fast dynamic TSMC is also able to eliminate the chattering phenomenon caused by the switching control action and realize the high precision performance. In addition, the stabilities of two subsystems are demonstrated by Lyapunov theory, respectively. Lastly, the simulation results are given to illustrate the effectiveness and robustness of the proposed control method in the presence of external disturbances.

  10. Stepwise method based on Wiener estimation for spectral reconstruction in spectroscopic Raman imaging.

    PubMed

    Chen, Shuo; Wang, Gang; Cui, Xiaoyu; Liu, Quan

    2017-01-23

    Raman spectroscopy has demonstrated great potential in biomedical applications. However, spectroscopic Raman imaging is limited in the investigation of fast changing phenomena because of slow data acquisition. Our previous studies have indicated that spectroscopic Raman imaging can be significantly sped up using the approach of narrow-band imaging followed by spectral reconstruction. A multi-channel system was built to demonstrate the feasibility of fast wide-field spectroscopic Raman imaging using the approach of simultaneous narrow-band image acquisition followed by spectral reconstruction based on Wiener estimation in phantoms. To further improve the accuracy of reconstructed Raman spectra, we propose a stepwise spectral reconstruction method in this study, which can be combined with the earlier developed sequential weighted Wiener estimation to improve spectral reconstruction accuracy. The stepwise spectral reconstruction method first reconstructs the fluorescence background spectrum from narrow-band measurements and then the pure Raman narrow-band measurements can be estimated by subtracting the estimated fluorescence background from the overall narrow-band measurements. Thereafter, the pure Raman spectrum can be reconstructed from the estimated pure Raman narrow-band measurements. The result indicates that the stepwise spectral reconstruction method can improve spectral reconstruction accuracy significantly when combined with sequential weighted Wiener estimation, compared with the traditional Wiener estimation. In addition, qualitatively accurate cell Raman spectra were successfully reconstructed using the stepwise spectral reconstruction method from the narrow-band measurements acquired by a four-channel wide-field Raman spectroscopic imaging system. This method can potentially facilitate the adoption of spectroscopic Raman imaging to the investigation of fast changing phenomena.

  11. Fast neutron imaging device and method

    SciTech Connect

    Popov, Vladimir; Degtiarenko, Pavel; Musatov, Igor V.

    2014-02-11

    A fast neutron imaging apparatus and method of constructing fast neutron radiography images, the apparatus including a neutron source and a detector that provides event-by-event acquisition of position and energy deposition, and optionally timing and pulse shape for each individual neutron event detected by the detector. The method for constructing fast neutron radiography images utilizes the apparatus of the invention.

  12. Fast Foods, Organic Foods, Fad Diets

    Technology Transfer Automated Retrieval System (TEKTRAN)

    There is no standard definition of fast food. Generally, fast food is eaten without cutlery, and fast-food restaurants have no wait staff. Failure to have a standardized definition makes it difficult to compare studies. Foods available outside the home tend to be high in energy and fat compared w...

  13. Research on B Cell Algorithm for Learning to Rank Method Based on Parallel Strategy

    PubMed Central

    Tian, Yuling; Zhang, Hongxian

    2016-01-01

    For the purposes of information retrieval, users must find highly relevant documents from within a system (and often a quite large one comprised of many individual documents) based on input query. Ranking the documents according to their relevance within the system to meet user needs is a challenging endeavor, and a hot research topic–there already exist several rank-learning methods based on machine learning techniques which can generate ranking functions automatically. This paper proposes a parallel B cell algorithm, RankBCA, for rank learning which utilizes a clonal selection mechanism based on biological immunity. The novel algorithm is compared with traditional rank-learning algorithms through experimentation and shown to outperform the others in respect to accuracy, learning time, and convergence rate; taken together, the experimental results show that the proposed algorithm indeed effectively and rapidly identifies optimal ranking functions. PMID:27487242

  14. An interactive method based on the live wire for segmentation of the breast in mammography images.

    PubMed

    Zewei, Zhang; Tianyue, Wang; Li, Guo; Tingting, Wang; Lu, Xu

    2014-01-01

    In order to improve accuracy of computer-aided diagnosis of breast lumps, the authors introduce an improved interactive segmentation method based on Live Wire. This paper presents the Gabor filters and FCM clustering algorithm is introduced to the Live Wire cost function definition. According to the image FCM analysis for image edge enhancement, we eliminate the interference of weak edge and access external features clear segmentation results of breast lumps through improving Live Wire on two cases of breast segmentation data. Compared with the traditional method of image segmentation, experimental results show that the method achieves more accurate segmentation of breast lumps and provides more accurate objective basis on quantitative and qualitative analysis of breast lumps.

  15. A design method based on photonic crystal theory for Bragg concave diffraction grating

    NASA Astrophysics Data System (ADS)

    Du, Bingzheng; Zhu, Jingping; Mao, Yuzheng; Li, Bao; Zhang, Yunyao; Hou, Xun

    2017-02-01

    A design method based on one-dimensional photonic crystal theory (1-D PC theory) is presented to design Bragg concave diffraction grating (Bragg-CDG) for the demultiplexer. With this design method, the reflection condition calculated by the 1-D PC theory can be matched perfectly with the diffraction condition. As a result, the shift of central wavelength of diffraction spectra can be improved, while keeping high diffraction efficiency. Performances of Bragg-CDG for TE and TM-mode are investigated, and the simulation results are consistent with the 1-D PC theory. This design method is expected to be applied to improve the accuracy and efficiency of Bragg-CDG after further research.

  16. A hybrid method based upon nonlinear Lamb wave response for locating a delamination in composite laminates.

    PubMed

    Yelve, Nitesh P; Mitra, Mira; Mujumdar, P M; Ramadas, C

    2016-08-01

    A new hybrid method based upon nonlinear Lamb wave response in time and frequency domains is introduced to locate a delamination in composite laminates. In Lamb wave based nonlinear method, the presence of damage is shown by the appearance of higher harmonics in the Lamb wave response. The proposed method not only uses this spectral information but also the corresponding temporal response data, for locating the delamination. Thus, the method is termed as a hybrid method. The paper includes formulation of the method and its application to locate a Barely Visible Impact Damage (BVID) induced delamination in a Carbon Fiber Reinforced Polymer (CFRP) laminate. The method gives the damage location fairly well. It is a baseline free method, as it does not need data from the pristine specimen.

  17. Magnetic interface forward and inversion method based on Padé approximation

    NASA Astrophysics Data System (ADS)

    Zhang, Chong; Huang, Da-Nian; Zhang, Kai; Pu, Yi-Tao; Yu, Ping

    2016-12-01

    The magnetic interface forward and inversion method is realized using the Taylor series expansion to linearize the Fourier transform of the exponential function. With a large expansion step and unbounded neighborhood, the Taylor series is not convergent, and therefore, this paper presents the magnetic interface forward and inversion method based on Padé approximation instead of the Taylor series expansion. Compared with the Taylor series, Padé's expansion's convergence is more stable and its approximation more accurate. Model tests show the validity of the magnetic forward modeling and inversion of Padé approximation proposed in the paper, and when this inversion method is applied to the measured data of the Matagami area in Canada, a stable and reasonable distribution of underground interface is obtained.

  18. Missing texture reconstruction method based on error reduction algorithm using Fourier transform magnitude estimation scheme.

    PubMed

    Ogawa, Takahiro; Haseyama, Miki

    2013-03-01

    A missing texture reconstruction method based on an error reduction (ER) algorithm, including a novel estimation scheme of Fourier transform magnitudes is presented in this brief. In our method, Fourier transform magnitude is estimated for a target patch including missing areas, and the missing intensities are estimated by retrieving its phase based on the ER algorithm. Specifically, by monitoring errors converged in the ER algorithm, known patches whose Fourier transform magnitudes are similar to that of the target patch are selected from the target image. In the second approach, the Fourier transform magnitude of the target patch is estimated from those of the selected known patches and their corresponding errors. Consequently, by using the ER algorithm, we can estimate both the Fourier transform magnitudes and phases to reconstruct the missing areas.

  19. Novel lattice Boltzmann method based on integrated edge and region information for medical image segmentation.

    PubMed

    Wen, Junling; Yan, Zhuangzhi; Jiang, Jiehui

    2014-01-01

    The lattice Boltzmann (LB) method is a mesoscopic method based on kinetic theory and statistical mechanics. The main advantage of the LB method is parallel computation, which increases the speed of calculation. In the past decade, LB methods have gradually been introduced for image processing, e.g., image segmentation. However, a major shortcoming of existing LB methods is that they can only be applied to the processing of medical images with intensity homogeneity. In practice, however, many medical images possess intensity inhomogeneity. In this study, we developed a novel LB method to integrate edge and region information for medical image segmentation. In contrast to other segmentation methods, we added edge information as a relaxing factor and used region information as a source term. The proposed method facilitates the segmentation of medical images with intensity inhomogeneity and it still allows parallel computation. Preliminary tests of the proposed method are presented in this paper.

  20. Business Process Design Method Based on Business Event Model for Enterprise Information System Integration

    NASA Astrophysics Data System (ADS)

    Kobayashi, Takashi; Komoda, Norihisa

    The traditional business process design methods, in which the usecase is the most typical, have no useful framework to design the activity sequence with. Therefore, the design efficiency and quality vary widely according to the designer’s experience and skill. In this paper, to solve this problem, we propose the business events and their state transition model (a basic business event model) based on the language/action perspective, which is the result in the cognitive science domain. In the business process design, using this model, we decide event occurrence conditions so that every event synchronizes with each other. We also propose the design pattern to decide the event occurrence condition (a business event improvement strategy). Lastly, we apply the business process design method based on the business event model and the business event improvement strategy to the credit card issue process and estimate its effect.