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Sample records for fast multipole boundary

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  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

    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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

    The interaction of the electromagnetic field with material boundaries has long been a subject of intense investigation. On the theoretical side are problems concerning the quantum-mechanical properties of the electromagnetic field near material boundaries. Such problems are of interest to physicists in the field of quantum optics near surfaces. On the practical side are problems concerning the numerical techniques used to solve the equations of classical electrodynamics in various practical situations involving boundaries. Such problems are of interest to engineers in the field of electromagnetic scattering. This thesis provides quantitative solutions to specific theoretical and practical problems in the subject of the interaction between the electromagnetic field and material boundaries. First, the lifetime of an excited atom near a lossy dielectric surface is calculated from an exact solution of a microscopic Hamiltonian model, which includes the effects of dispersion, local field correction and near -field Coulomb interaction. Results for the total decay rate are shown to be in excellent agreement with those based on classical electromagnetic theory and to yield the well-known result for the rate of nonradiative energy transfer in the limit of very small distance from the surface. Because our calculation is based on a fully canonical quantum theory, it provides the first fundamental demonstration of the validity of the classical electromagnetic theory of the rate of spontaneous emission near a lossy dielectric surface. Next, two new numerical techniques for three-dimensional electromagnetic scattering are proposed. The first technique is based on the physical-optics approximation and is suitable for piecewise-linear topography. The formalism of generalized Sommerfeld integrals is used to treat the effects of intra -surface multiple scattering in the physical-optics approximation. The technique of multipole acceleration is used to reduce the CPU cost of intra

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. 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).

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. Fast wave evanescence in filamentary boundary plasmas

    SciTech Connect

    Myra, J. R.

    2014-02-15

    Radio frequency waves for heating and current drive of plasmas in tokamaks and other magnetic confinement devices must first traverse the scrape-off-layer (SOL) before they can be put to their intended use. The SOL plasma is strongly turbulent and intermittent in space and time. These turbulent properties of the SOL, which are not routinely taken into account in wave propagation codes, can have an important effect on the coupling of waves through an evanescent SOL or edge plasma region. The effective scale length for fast wave (FW) evanescence in the presence of short-scale field-aligned filamentary plasma turbulence is addressed in this paper. It is shown that although the FW wavelength or evanescent scale length is long compared with the dimensions of the turbulence, the FW does not simply average over the turbulent density; rather, the average is over the exponentiation rate. Implications for practical situations are discussed.

  17. Fast Integration of One-Dimensional Boundary Value Problems

    NASA Astrophysics Data System (ADS)

    Campos, Rafael G.; Ruiz, Rafael García

    2013-11-01

    Two-point nonlinear boundary value problems (BVPs) in both unbounded and bounded domains are solved in this paper using fast numerical antiderivatives and derivatives of functions of L2(-∞, ∞). This differintegral scheme uses a new algorithm to compute the Fourier transform. As examples we solve a fourth-order two-point boundary value problem (BVP) and compute the shape of the soliton solutions of a one-dimensional generalized Korteweg-de Vries (KdV) equation.

  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

    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.

  19. 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.

  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. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Fast and accurate automated cell boundary determination for fluorescence microscopy

    NASA Astrophysics Data System (ADS)

    Arce, Stephen Hugo; Wu, Pei-Hsun; Tseng, Yiider

    2013-07-01

    Detailed measurement of cell phenotype information from digital fluorescence images has the potential to greatly advance biomedicine in various disciplines such as patient diagnostics or drug screening. Yet, the complexity of cell conformations presents a major barrier preventing effective determination of cell boundaries, and introduces measurement error that propagates throughout subsequent assessment of cellular parameters and statistical analysis. State-of-the-art image segmentation techniques that require user-interaction, prolonged computation time and specialized training cannot adequately provide the support for high content platforms, which often sacrifice resolution to foster the speedy collection of massive amounts of cellular data. This work introduces a strategy that allows us to rapidly obtain accurate cell boundaries from digital fluorescent images in an automated format. Hence, this new method has broad applicability to promote biotechnology.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. A Fast Spectral Galerkin Method for Hypersingular Boundary Integral Equations in Potential Theory

    SciTech Connect

    Nintcheu Fata, Sylvain; Gray, Leonard J

    2009-01-01

    This research is focused on the development of a fast spectral method to accelerate the solution of three-dimensional hypersingular boundary integral equations of potential theory. Based on a Galerkin approximation, the Fast Fourier Transform and local interpolation operators, the proposed method is a generalization of the Precorrected-FFT technique to deal with double-layer potential kernels, hypersingular kernels and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are included to illustrate the performance of the method.

  13. 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

  14. A fast region-based active contour model for boundary detection of echocardiographic images.

    PubMed

    Saini, Kalpana; Dewal, M L; Rohit, Manojkumar

    2012-04-01

    This paper presents the boundary detection of atrium and ventricle in echocardiographic images. In case of mitral regurgitation, atrium and ventricle may get dilated. To examine this, doctors draw the boundary manually. Here the aim of this paper is to evolve the automatic boundary detection for carrying out segmentation of echocardiography images. Active contour method is selected for this purpose. There is an enhancement of Chan-Vese paper on active contours without edges. Our algorithm is based on Chan-Vese paper active contours without edges, but it is much faster than Chan-Vese model. Here we have developed a method by which it is possible to detect much faster the echocardiographic boundaries. The method is based on the region information of an image. The region-based force provides a global segmentation with variational flow robust to noise. Implementation is based on level set theory so it easy to deal with topological changes. In this paper, Newton-Raphson method is used which makes possible the fast boundary detection.

  15. Fast video shot boundary detection based on SVD and pattern matching.

    PubMed

    Lu, Zhe-Ming; Shi, Yong

    2013-12-01

    Video shot boundary detection (SBD) is the first and essential step for content-based video management and structural analysis. Great efforts have been paid to develop SBD algorithms for years. However, the high computational cost in the SBD becomes a block for further applications such as video indexing, browsing, retrieval, and representation. Motivated by the requirement of the real-time interactive applications, a unified fast SBD scheme is proposed in this paper. We adopted a candidate segment selection and singular value decomposition (SVD) to speed up the SBD. Initially, the positions of the shot boundaries and lengths of gradual transitions are predicted using adaptive thresholds and most non-boundary frames are discarded at the same time. Only the candidate segments that may contain the shot boundaries are preserved for further detection. Then, for all frames in each candidate segment, their color histograms in the hue-saturation-value) space are extracted, forming a frame-feature matrix. The SVD is then performed on the frame-feature matrices of all candidate segments to reduce the feature dimension. The refined feature vector of each frame in the candidate segments is obtained as a new metric for boundary detection. Finally, cut and gradual transitions are identified using our pattern matching method based on a new similarity measurement. Experiments on TRECVID 2001 test data and other video materials show that the proposed scheme can achieve a high detection speed and excellent accuracy compared with recent SBD schemes.

  16. 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.

  17. 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

  18. 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

  19. Boundary-equilibrium bifurcations in piecewise-smooth slow-fast systems.

    PubMed

    Kowalczyk, P; Glendinning, P

    2011-06-01

    In this paper we study the qualitative dynamics of piecewise-smooth slow-fast systems (singularly perturbed systems) which are everywhere continuous. We consider phase space topology of systems with one-dimensional slow dynamics and one-dimensional fast dynamics. The slow manifold of the reduced system is formed by a piecewise-continuous curve, and the differentiability is lost across the switching surface. In the full system the slow manifold is no longer continuous, and there is an O(ɛ) discontinuity across the switching manifold, but the discontinuity cannot qualitatively alter system dynamics. Revealed phase space topology is used to unfold qualitative dynamics of planar slow-fast systems with an equilibrium point on the switching surface. In this case the local dynamics corresponds to so-called boundary-equilibrium bifurcations, and four qualitative phase portraits are uncovered. Our results are then used to investigate the dynamics of a box model of a thermohaline circulation, and the presence of a boundary-equilibrium bifurcation of a fold type is shown.

  20. Extensions of boundary layer modeling of photomask topography effects to fast-CAD using pattern matching

    NASA Astrophysics Data System (ADS)

    Miller, Marshal A.; Yamazoe, Kenji; Neureuther, Andrew R.

    2009-10-01

    In lithography for the 45nm node and beyond, phase errors introduced through electromagnetic field (EMF) effects at photomask openings are significant sources of error in calculating on-wafer images. These edge effects create distortion in both real and imaginary field transmission, which leads to a tilt in the process window, and must be addressed in mask design to avoid loss of process latitude. This study presents a new formulation for pattern matching, which allows EMF effects to be included via boundary layer modeling to facilitate extremely fast assessment of EMF impact on imaging. Boundary layers are first used to model these edge effects, by adding additional transmission features to a layout to represent the error transmissions caused by edges. Pattern matching is then used to determine susceptibly to various pre-existing perturbations, in the presence of defocus. This process can be extremely fast and hotspot detection can be run on an entire chip in hours, compared to days for aerial imaging. Correlation between pattern matching and full aerial imaging can be as high as 0.97 for coherent imaging, and ~ 0.75 for off-axis dipole illumination. This pattern matching framework is extremely flexible and can be used for fast assessment of any series of effects which can be described as a path difference in the pupil or as a transmission on the mask.

  1. An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries.

    PubMed

    Tyagi, Sandeep; Süzen, Mehmet; Sega, Marcello; Barbosa, Marcia; Kantorovich, Sofia S; Holm, Christian

    2010-04-21

    Simulating coarse-grained models of charged soft-condensed matter systems in presence of dielectric discontinuities between different media requires an efficient calculation of polarization effects. This is almost always the case if implicit solvent models are used near interfaces or large macromolecules. We present a fast and accurate method (ICC( small star, filled)) that allows to simulate the presence of an arbitrary number of interfaces of arbitrary shape, each characterized by a different dielectric permittivity in one-, two-, and three-dimensional periodic boundary conditions. The scaling behavior and accuracy of the underlying electrostatic algorithms allow to choose the most appropriate scheme for the system under investigation in terms of precision and computational speed. Due to these characteristics the method is particularly suited to include nonplanar dielectric boundaries in coarse-grained molecular dynamics simulations.

  2. Fast finite difference methods for space-fractional diffusion equations with fractional derivative boundary conditions

    NASA Astrophysics Data System (ADS)

    Jia, Jinhong; Wang, Hong

    2015-07-01

    Numerical methods for space-fractional diffusion equations often generate dense or even full stiffness matrices. Traditionally, these methods were solved via Gaussian type direct solvers, which requires O (N3) of computational work per time step and O (N2) of memory to store where N is the number of spatial grid points in the discretization. In this paper we develop a preconditioned fast Krylov subspace iterative method for the efficient and faithful solution of finite difference methods (both steady-state and time-dependent) space-fractional diffusion equations with fractional derivative boundary conditions in one space dimension. The method requires O (N) of memory and O (Nlog ⁡ N) of operations per iteration. Due to the application of effective preconditioners, significantly reduced numbers of iterations were achieved that further reduces the computational cost of the fast method. Numerical results are presented to show the utility of the method.

  3. 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.

  4. Analysis of fast boundary-integral approximations for modeling electrostatic contributions of molecular binding

    PubMed Central

    Kreienkamp, Amelia B.; Liu, Lucy Y.; Minkara, Mona S.; Knepley, Matthew G.; Bardhan, Jaydeep P.; Radhakrishnan, Mala L.

    2013-01-01

    We analyze and suggest improvements to a recently developed approximate continuum-electrostatic model for proteins. The model, called BIBEE/I (boundary-integral based electrostatics estimation with interpolation), was able to estimate electrostatic solvation free energies to within a mean unsigned error of 4% on a test set of more than 600 proteins—a significant improvement over previous BIBEE models. In this work, we tested the BIBEE/I model for its capability to predict residue-by-residue interactions in protein–protein binding, using the widely studied model system of trypsin and bovine pancreatic trypsin inhibitor (BPTI). Finding that the BIBEE/I model performs surprisingly less well in this task than simpler BIBEE models, we seek to explain this behavior in terms of the models’ differing spectral approximations of the exact boundary-integral operator. Calculations of analytically solvable systems (spheres and tri-axial ellipsoids) suggest two possibilities for improvement. The first is a modified BIBEE/I approach that captures the asymptotic eigenvalue limit correctly, and the second involves the dipole and quadrupole modes for ellipsoidal approximations of protein geometries. Our analysis suggests that fast, rigorous approximate models derived from reduced-basis approximation of boundary-integral equations might reach unprecedented accuracy, if the dipole and quadrupole modes can be captured quickly for general shapes. PMID:24466561

  5. A fast numerical solution of scattering by a cylinder: Spectral method for the boundary integral equations

    NASA Technical Reports Server (NTRS)

    Hu, Fang Q.

    1994-01-01

    It is known that the exact analytic solutions of wave scattering by a circular cylinder, when they exist, are not in a closed form but in infinite series which converges slowly for high frequency waves. In this paper, we present a fast number solution for the scattering problem in which the boundary integral equations, reformulated from the Helmholtz equation, are solved using a Fourier spectral method. It is shown that the special geometry considered here allows the implementation of the spectral method to be simple and very efficient. The present method differs from previous approaches in that the singularities of the integral kernels are removed and dealt with accurately. The proposed method preserves the spectral accuracy and is shown to have an exponential rate of convergence. Aspects of efficient implementation using FFT are discussed. Moreover, the boundary integral equations of combined single and double-layer representation are used in the present paper. This ensures the uniqueness of the numerical solution for the scattering problem at all frequencies. Although a strongly singular kernel is encountered for the Neumann boundary conditions, we show that the hypersingularity can be handled easily in the spectral method. Numerical examples that demonstrate the validity of the method are also presented.

  6. 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.

  7. A Fast Poisson Solver with Periodic Boundary Conditions for GPU Clusters in Various Configurations

    NASA Astrophysics Data System (ADS)

    Rattermann, Dale Nicholas

    Fast Poisson solvers using the Fast Fourier Transform on uniform grids are especially suited for parallel implementation, making them appropriate for portability on graphical processing unit (GPU) devices. The goal of the following work was to implement, test, and evaluate a fast Poisson solver for periodic boundary conditions for use on a variety of GPU configurations. The solver used in this research was FLASH, an immersed-boundary-based method, which is well suited for complex, time-dependent geometries, has robust adaptive mesh refinement/de-refinement capabilities to capture evolving flow structures, and has been successfully implemented on conventional, parallel supercomputers. However, these solvers are still computationally costly to employ, and the total solver time is dominated by the solution of the pressure Poisson equation using state-of-the-art multigrid methods. FLASH improves the performance of its multigrid solvers by integrating a parallel FFT solver on a uniform grid during a coarse level. This hybrid solver could then be theoretically improved by replacing the highly-parallelizable FFT solver with one that utilizes GPUs, and, thus, was the motivation for my research. In the present work, the CPU-utilizing parallel FFT solver (PFFT) used in the base version of FLASH for solving the Poisson equation on uniform grids has been modified to enable parallel execution on CUDA-enabled GPU devices. New algorithms have been implemented to replace the Poisson solver that decompose the computational domain and send each new block to a GPU for parallel computation. One-dimensional (1-D) decomposition of the computational domain minimizes the amount of network traffic involved in this bandwidth-intensive computation by limiting the amount of all-to-all communication required between processes. Advanced techniques have been incorporated and implemented in a GPU-centric code design, while allowing end users the flexibility of parameter control at runtime in

  8. An exterior Poisson solver using fast direct methods and boundary integral equations with applications to nonlinear potential flow

    NASA Technical Reports Server (NTRS)

    Young, D. P.; Woo, A. C.; Bussoletti, J. E.; Johnson, F. T.

    1986-01-01

    A general method is developed combining fast direct methods and boundary integral equation methods to solve Poisson's equation on irregular exterior regions. The method requires O(N log N) operations where N is the number of grid points. Error estimates are given that hold for regions with corners and other boundary irregularities. Computational results are given in the context of computational aerodynamics for a two-dimensional lifting airfoil. Solutions of boundary integral equations for lifting and nonlifting aerodynamic configurations using preconditioned conjugate gradient are examined for varying degrees of thinness.

  9. 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.

  10. Fast calculation system specialized for head-related transfer function based on boundary element method.

    PubMed

    Otani, Makoto; Ise, Shiro

    2006-05-01

    Recently, development of a numerical calculation of the head-related transfer function (HRTF) has been conducted using a computer model of a human head and the boundary element method. The reciprocity theorem is incorporated into the computational process in order to shorten the computational time, which is otherwise very long. On the other hand, another fast HRTF calculation method for any source position, which is realized by calculating factors independent of the source position in advance, has been suggested by the authors. Using this algorithm, the HRTF for any source position can be obtained in a few seconds with a common PC. The resulting HRTFs are more precise and are calculated faster than those by using the reciprocity theorem. However, speeding the process up even further is required in order to respond to a head movement and rotation or to moving sources during binaural sound reproduction. In this paper, a faster calculation method by incorporating a time domain operation into the authors' previous algorithm is proposed. Additionally, the new formulation, which eliminates the extra computational time in the preprocess, is proposed. This method is shown to be faster than the previous ones, but there are some discrepancies at higher frequencies.

  11. 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)

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. A fast, uncoupled, compressible, two-dimensional, unsteady boundary layer algorithm with separation for engine inlets

    NASA Technical Reports Server (NTRS)

    Roach, Robert L.; Nelson, Chris; Sakowski, Barbara; Darling, Douglas; Vandewall, Allan G.

    1992-01-01

    A finite difference boundary layer algorithm was developed to model viscous effects when an inviscid core flow solution is given. This algorithm solved each boundary layer equation separately, then iterated to find a solution. Solving the boundary layer equations sequentially was 2.4 to 4.0 times faster than solving the boundary layer equations simultaneously. This algorithm used a modified Baldwin-Lomax turbulence model, a weighted average of forward and backward differencing of the pressure gradient, and a backward sweep of the pressure. With these modifications, the boundary layer algorithm was able to model flows with and without separation. The number of grid points used in the boundary layer algorithm affected the stability of the algorithm as well as the accuracy of the predictions of friction coefficients and momentum thicknesses. Results of this boundary layer algorithm compared well with experimental observations of friction coefficients and momentum thicknesses. In addition, when used interactively with an inviscid flow algorithm, this boundary layer algorithm corrected for viscous effects to give a good match with experimental observations for pressures in a supersonic inlet.

  17. Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions.

    PubMed

    Neelov, Alexey; Ghasemi, S Alireza; Goedecker, Stefan

    2007-07-14

    An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with the full O(N(2)) direct summation than the fast multipole method. The forces obtained by our algorithm are analytical derivatives of the energy which guarantees energy conservation during a molecular dynamics simulation. Our algorithm is very simple. A version of the code parallelized with the Message Passing Interface can be downloaded under the GNU General Public License from the website of our group.

  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. 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.

  20. 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.

  1. Mirror modes and fast magnetoacoustic waves near the magnetic pileup boundary of comet P/Halley

    NASA Technical Reports Server (NTRS)

    Glassmeier, Karl-Heintz; Motschmann, Uwe; Mazelle, C.; Neubauer, Fritz M.; Sauer, K.; Fuselier, S. A.; Acuna, M. H.

    1993-01-01

    Large-amplitude ultralow-frequency wave structure observed on both sides of the magnetic pileup boundary of comet P/Halley during the flyby of the Giotto spacecraft have been analyzed using suprathermal electron density and magnetic field observations. Upstream of the boundary, electron density and magnetic field magnitude variations are anticorrelated, while in the pileup region these quantities are clearly correlated. Both in front of and behind the pileup boundary the observed waves are quasi-perpendicular wave structures as a minimum variance analysis shows. A detailed comparison of our observations in the prepileup region with theoretical and numerical results shows that the mirror mode mode waves may have been generated by a mirror instability driven by the pressure anisotropy of the ring-type distributions of the heavy (water group) pickup cometary ions.

  2. 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

  3. Estimate of the boundary resonance effects in fast reactors with a steel or nickel reflector

    SciTech Connect

    Korobeinikov, V.V.

    1980-12-01

    The number of interfaces in the reactor is small but the size of the near-boundary region in which the resonance structure of the neutron spectrum is established is quite large by comparison with the size of the core, and the boundary resonance effect has an appreciable effect on the integral characteristics of the reactor. A calculation was performed for the ZPR-III/54 critical assembly, in which the subgroup approximation was used only for describing the propagation of the neutrons in the iron reflector, the core itself was calculated in group approximation. The value of k/sub eff/.0.981 determined in this case, is in all only (0.5/plus or minus/0.5)% lower than for the full subgroup calculation.

  4. Wavelet multiresolution analyses adapted for the fast solution of boundary value ordinary differential equations

    NASA Technical Reports Server (NTRS)

    Jawerth, Bjoern; Sweldens, Wim

    1993-01-01

    We present ideas on how to use wavelets in the solution of boundary value ordinary differential equations. Rather than using classical wavelets, we adapt their construction so that they become (bi)orthogonal with respect to the inner product defined by the operator. The stiffness matrix in a Galerkin method then becomes diagonal and can thus be trivially inverted. We show how one can construct an O(N) algorithm for various constant and variable coefficient operators.

  5. AC conductivity scaling behavior in grain and grain boundary response regime of fast lithium ionic conductors

    NASA Astrophysics Data System (ADS)

    Mariappan, C. R.

    2014-05-01

    AC conductivity spectra of Li-analogues NASICON-type Li1.5Al0.5Ge1.5P3O12 (LAGP), Li-Al-Ti-P-O (LATP) glass-ceramics and garnet-type Li7La2Ta2O13 (LLTO) ceramic are analyzed by universal power law and Summerfield scaling approaches. The activation energies and pre-exponential factors of total and grain conductivities are following the Meyer-Neldel (M-N) rule for NASICON-type materials. However, the garnet-type LLTO material deviates from the M-N rule line of NASICON-type materials. The frequency- and temperature-dependent conductivity spectra of LAGP and LLTO are superimposed by Summerfield scaling. The scaled conductivity curves of LATP are not superimposed at the grain boundary response region. The superimposed conductivity curves are observed at cross-over frequencies of grain boundary response region for LATP by incorporating the exp ( {{{ - (EAt - EAg )} {{{ - (EAt - EAg )} {kT}}} ) factor along with Summerfield scaling factors on the frequency axis, where EAt and EAg are the activation energies of total and grain conductivities, respectively.

  6. A fast multigrid-based electromagnetic eigensolver for curved metal boundaries on the Yee mesh

    SciTech Connect

    Bauer, Carl A.; Werner, Gregory R.; Cary, John R.

    2013-10-15

    For embedded boundary electromagnetics using the Dey–Mittra (Dey and Mittra, 1997) [1] algorithm, a special grad–div matrix constructed in this work allows use of multigrid methods for efficient inversion of Maxwell’s curl–curl matrix. Efficient curl–curl inversions are demonstrated within a shift-and-invert Krylov-subspace eigensolver (open-sourced at ([ofortt]https://github.com/bauerca/maxwell[cfortt])) on the spherical cavity and the 9-cell TESLA superconducting accelerator cavity. The accuracy of the Dey–Mittra algorithm is also examined: frequencies converge with second-order error, and surface fields are found to converge with nearly second-order error. In agreement with previous work (Nieter et al., 2009) [2], neglecting some boundary-cut cell faces (as is required in the time domain for numerical stability) reduces frequency convergence to first-order and surface-field convergence to zeroth-order (i.e. surface fields do not converge). Additionally and importantly, neglecting faces can reduce accuracy by an order of magnitude at low resolutions.

  7. Competing descriptions of diffusion profiles with two features: Surface space-charge layer versus fast grain-boundary diffusion

    NASA Astrophysics Data System (ADS)

    Schraknepper, H.; De Souza, R. A.

    2016-02-01

    Two different physical processes, (i) fast grain-boundary diffusion (FGBD) of oxygen and (ii) hindered oxygen diffusion in a surface space-charge layer, yield oxygen isotope diffusion profiles in a similar form. Two features are observed, with the short, sharp profile close to the surface being followed by a longer, shallower profile. In this study, we develop a procedure for deciding which of the two descriptions applies to experimentally measured profiles. Specifically, we solve Fick's second law, using finite-element simulations, to obtain oxygen isotope diffusion profiles for the two cases. Each set of profiles is then analysed in terms of the competing description. In this manner, we derive falsifiable conditions that allow physical processes to be assigned unambiguously to the two features of such isotope profiles. Applying these conditions to experimental profiles for SrTiO3 single crystals published in the literature, we find that FGBD is an invalid model for describing the diffusion processes.

  8. Precipitation of fast ion beams from the plasma sheet boundary layer

    NASA Technical Reports Server (NTRS)

    Ashour-Abdalla, M.; Zelenyi, L. M.; Bosqued, J. M.; Kovrazhkin, R. A.

    1992-01-01

    This paper presents a model of precipitated fluxes from the PSBL and CPS. Simulation results and data from Aureol-3 spacecraft indicate the presence of velocity dispersed precipitated ion structures (VDIS) at the poleward edge of the auroral oval. These structures are associated with fast ion beams in the PSBL region of the earth's magnetotail, confirming previous experimental results. The simulations also reveal possible substructuring of the VDIS. The bulk of the PSBL population which is not precipitated is very effectively thermalized and quasi-isotropized after multiple interactions with the magnetotail current layer. After each reflection cycle some part of the distribution is precipitated and forms multiple 'echoes' of VDIS. The CPS distributions occurring as a result of scattering, convection, multiple reflections and Fermi acceleration appear isotropic in the simulation model. This paper portrays the important role of the VDIS auroral region medium for complicated and energetically significant processes occurring in different regions of the distant magnetotail.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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)

  4. GRID3O: Computer program for fast generation of multilevel, three-dimensional boundary-conforming O-type computational grids

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1981-01-01

    A fast algorithm was developed for accurately generating boundary-conforming, three-dimensional, consecutively refined computational grids applicable to arbitrary wing-body and axial turbomachinery geometries. The method is based on using an analytic function to generate two-dimensional grids on a number of coaxial axisymmetric surfaces positioned between the centerbody and the outer radial boundary. These grids are of the O-type and are characterized by quasi-orthogonality, geometric periodicity, and an adequate resolution throughout the flow field. Because the built-in nonorthogonal coordinate stretching and shearing cause the grid lines leaving the blade or wing trailing edge to end at downstream infinity, the numerical treatment of the three-dimensional trailing vortex sheets is simplified.

  5. 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.

  6. The initiation of the poleward boundary intensification of auroral emission by fast polar cap flows: A new interpretation based on ionospheric polarization

    NASA Astrophysics Data System (ADS)

    Ohtani, S.; Yoshikawa, A.

    2016-11-01

    The auroral intensification at the poleward boundary of the auroral oval is often considered to be the ionospheric manifestation of the distant reconnection. In the present study, however, we propose that the poleward boundary intensifications (PBIs) are initiated by ionospheric polarization due to fast polar cap flows, which are known to be well correlated with PBIs. The current continuity at the ionosphere can be described in two different ways, that is, the reflection of an Alfvén wave and the closure of Pedersen and Hall currents with field-aligned currents (FACs). The required consistency between the two approaches sets a framework for modeling the ionospheric polarization, and we numerically test the aforementioned idea focusing on an induced upward FAC as indicative of PBIs. The results show that in case the polar cap flow channel approaches the auroral oval perpendicularly from poleward, (i) upward and downward FACs are induced at the poleward boundary to the west and east of the longitudinal center of the flow channel, respectively; (ii) those induced FACs extend much wider in longitude than the flow channel; (iii) the peak densities of those induced FACs are significantly larger than those of the incident FACs; (iv) those induced FACs are distributed almost symmetrically in longitude, indicating that the Pedersen polarization dominates the Hall polarization; and (v) if the polar cap flow inclined dawnward (duskward), an upward (downward) FAC is induced first. These results are consistent with the reported characteristics of PBIs, which are rather difficult to explain otherwise.

  7. 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.

  8. Fast and selective determination of total protein in milk powder via titration of moving reaction boundary electrophoresis.

    PubMed

    Guo, Cheng-ye; Wang, Hou-yu; Liu, Xiao-ping; Fan, Liu-yin; Zhang, Lei; Cao, Cheng-xi

    2013-05-01

    In this paper, moving reaction boundary titration (MRBT) was developed for rapid and accurate quantification of total protein in infant milk powder, from the concept of moving reaction boundary (MRB) electrophoresis. In the method, the MRB was formed by the hydroxide ions and the acidic residues of milk proteins immobilized via cross-linked polyacrylamide gel (PAG), an acid-base indicator was used to denote the boundary motion. As a proof of concept, we chose five brands of infant milk powders to study the feasibility of MRBT method. The calibration curve of MRB velocity versus logarithmic total protein content of infant milk powder sample was established based on the visual signal of MRB motion as a function of logarithmic milk protein content. Weak influence of nonprotein nitrogen (NPN) reagents (e.g., melamine and urea) on MRBT method was observed, due to the fact that MRB was formed with hydroxide ions and the acidic residues of captured milk proteins, rather than the alkaline residues or the NPN reagents added. The total protein contents in infant milk powder samples detected via the MRBT method were in good agreement with those achieved by the classic Kjeldahl method. In addition, the developed method had much faster measuring speed compared with the Kjeldahl method.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. A fast Galerkin-based method for eigenfrequencies in acoustics of small rooms with slanted boundary planes

    NASA Astrophysics Data System (ADS)

    Sumbatyan, Mezhlum A.; Lannie, Michael Yu.; Zampoli, Vittorio

    2016-04-01

    This paper proposes a Galerkin-type numerical algorithm for an efficient calculation of low eigenfrequencies for rectangular parallelepiped rooms with slanted boundary planes, in the frequency interval (0 , 200) Hz, with the volume V ≤ 200m3. The main idea of the algorithm is to apply a system of Galerkin's basis functions which are orthogonal, after a certain change of variables, in a unit cube. As a result, the problem is reduced to a classical problem of the computational algebra about eigenvalues of a symmetric matrix. If applied to any parallelepiped of non-splayed geometry, the algorithm automatically gives the known classical modes. For rooms with the splayed planes, the sought mode frequencies can precisely be calculated in real time on a personal computer, by taking from 11 to 13 basis functions along each coordinate axis. Some particular examples are considered, in order to demonstrate the capability of the proposed algorithm, as well as its precision with a change of basis functions. It is also seen from the discussed examples that splaying the boundary planes can indeed make more uniform distribution of the low natural frequencies.

  14. 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.

  15. 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.

  16. 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.

  17. Fast Transport from Southeast Asia Boundary Layer Sources to Northern Europe: Rapid Uplift in Typhoons and Eastward Eddy Shedding of the Asian Monsoon Anticyclone

    NASA Astrophysics Data System (ADS)

    Mueller, R.; Vogel, B.; Guenther, G.; Grooss, J. U.; Hoor, P. M.; Kraemer, M.; Mueller, S.; Zahn, A.; Riese, M.

    2014-12-01

    During the TACTS aircraft campaign enhanced tropospheric trace gases such as CO, CH4, and H2O and reduced stratospheric O3 were measured in situ in the lowermost stratosphere over Northern Europe on 26 September 2012. The measurements indicate that these air masses differ from the stratospheric background. The calculation of 40 day backward trajectories with the trajectory module of the CLaMS model shows that these air masses are affected by the Asian monsoon anticyclone. Some air masses originate from the boundary layer in Southeast Asia/West Pacific and are rapidly lifted (1-2 days) within a typhoon. Afterwards they are injected directly into the anticyclonic circulation of the Asian monsoon. The subsequent long-range transport (8-14 days) of enhanced water vapour and pollutants to the lowermost stratosphere in Northern Europe is driven by eastward transport of tropospheric air from the Asian monsoon anticyclone caused by an eddy shedding event. We find that the combination of rapid uplift by a typhoon and eastward eddy shedding from the Asian monsoon anticyclone is an additional fast transport pathway that, for the case studied here, carries boundary emissions from Southeast Asia/West Pacific within approximately 5 weeks to the lowermost stratosphere in Northern Europe.

  18. Fast transport from Southeast Asia boundary layer sources to northern Europe: rapid uplift in typhoons and eastward eddy shedding of the Asian monsoon anticyclone

    NASA Astrophysics Data System (ADS)

    Vogel, B.; Günther, G.; Müller, R.; Grooß, J.-U.; Hoor, P.; Krämer, M.; Müller, S.; Zahn, A.; Riese, M.

    2014-12-01

    Enhanced tropospheric trace gases such as CO, CH4 and H2O and reduced stratospheric O3 were measured in situ in the lowermost stratosphere over northern Europe on 26 September 2012 during the TACTS aircraft campaign. The measurements indicate that these air masses clearly differ from the stratospheric background. The calculation of 40-day backward trajectories with the trajectory module of the CLaMS model shows that these air masses are affected by the Asian monsoon anticyclone. Some air masses originate from the boundary layer in Southeast Asia/West Pacific and are rapidly lifted (1-2 days) within a typhoon up to the outer edge of the Asian monsoon anticyclone. Afterwards, the air parcels are entrained by the anticyclonic circulation of the Asian monsoon. The subsequent long-range transport (8-14 days) of enhanced water vapour and pollutants to the lowermost stratosphere in northern Europe is driven by eastward transport of tropospheric air from the Asian monsoon anticyclone caused by an eddy shedding event. We found that the combination of rapid uplift by a typhoon and eastward eddy shedding from the Asian monsoon anticyclone is a novel fast transport pathway that may carry boundary emissions from Southeast Asia/West Pacific within approximately 5 weeks to the lowermost stratosphere in northern Europe.

  19. Fast transport from Southeast Asia boundary layer sources to Northern Europe: rapid uplift in typhoons and eastward eddy shedding of the Asian monsoon anticyclone

    NASA Astrophysics Data System (ADS)

    Vogel, B.; Günther, G.; Müller, R.; Grooß, J.-U.; Hoor, P.; Krämer, M.; Müller, S.; Zahn, A.; Riese, M.

    2014-07-01

    During the TACTS aircraft campaign enhanced tropospheric trace gases such as CO, CH4, and H2O and reduced stratospheric O3 were measured in situ in the lowermost stratosphere over Northern Europe on 26 September 2012. The measurements indicate that these air masses differ from the stratospheric background. The calculation of 40 day backward trajectories with the trajectory module of the CLaMS model shows that these air masses are affected by the Asian monsoon anticyclone. Some air masses originate from the boundary layer in Southeast Asia/West Pacific and are rapidly lifted (1-2 days) within a typhoon. Afterwards they are injected directly into the anticyclonic circulation of the Asian monsoon. The subsequent long-range transport (8-14 days) of enhanced water vapour and pollutants to the lowermost stratosphere in Northern Europe is driven by eastward transport of tropospheric air from the Asian monsoon anticyclone caused by an eddy shedding event. We find that the combination of rapid uplift by a typhoon and eastward eddy shedding from the Asian monsoon anticyclone is an additional fast transport pathway that, in this study, carries boundary emissions from Southeast Asia/West Pacific within approximately 5 weeks to the lowermost stratosphere in Northern Europe.

  20. The China Clipper - Fast advective transport of radon-rich air from the Asian boundary layer to the upper troposphere near California

    NASA Technical Reports Server (NTRS)

    Kritz, Mark A.; Le Roulley, Jean-Claude; Danielsen, Edwin F.

    1990-01-01

    A series of upper tropospheric radon concentration measurements made over the eastern Pacific and west coast of the U.S. during the summers of 1983 and 1984 has revealed the occurrence of unexpectedly high radon concentrations for 9 of the 61 measurements. A frequency distribution plot of the set of 61 observations shows a distinct bimodal distribution, with approximately 2/5 of the observations falling close to 1 pCi/SCM, and 3/5 falling in a high concentration mode centered at about 11 pCi/SCM. Trajectory and synoptic analyses for two of the flights on which such high radon concentrations were observed indicate that this radon-rich air originated in the Asian boundary layer, ascended in cumulus updrafts, and was carried eastward in the fast moving air on the anticyclonic side of the upper tropospheric jet. The results suggest that the combination of rapid vertical transport from the surface boundary layer to the upper troposphere, followed by rapid horizontal transport eastward represents an efficient mode of long-transport for other, chemically reactive atmospheric trace constituents.

  1. Fast generation of three-dimensional computational boundary-conforming periodic grids of C-type. [for turbine blades and propellers

    NASA Technical Reports Server (NTRS)

    Dulikravich, D. S.

    1982-01-01

    A fast computer program, GRID3C, was developed to generate multilevel three dimensional, C type, periodic, boundary conforming grids for the calculation of realistic turbomachinery and propeller flow fields. The technique is based on two analytic functions that conformally map a cascade of semi-infinite slits to a cascade of doubly infinite strips on different Riemann sheets. Up to four consecutively refined three dimensional grids are automatically generated and permanently stored on four different computer tapes. Grid nonorthogonality is introduced by a separate coordinate shearing and stretching performed in each of three coordinate directions. The grids are easily clustered closer to the blade surface, the trailing and leading edges and the hub or shroud regions by changing appropriate input parameters. Hub and duct (or outer free boundary) have different axisymmetric shapes. A vortex sheet of arbitrary thickness emanating smoothly from the blade trailing edge is generated automatically by GRID3C. Blade cross sectional shape, chord length, twist angle, sweep angle, and dihedral angle can vary in an arbitrary smooth fashion in the spanwise direction.

  2. 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).

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. Paleomagnetic records of core samples of the plate-boundary thrust drilled during the IODP Japan Trench Fast Drilling Project (JFAST)

    NASA Astrophysics Data System (ADS)

    Mishima, T.; Yang, T.; Ujiie, K.; Kirkpatrick, J. D.; Chester, F. M.; Moore, J. C.; Rowe, C. D.; Regalla, C.; Remitti, F.; Kameda, J.; Wolfson-Schwehr, M.; Bose, S.; Ishikawa, T.; Toy, V. G.

    2013-12-01

    IODP Expedition 343, Japan Trench Fast Drilling Project (JFAST), drilled across the plate-boundary décollement zone near the Japan Trench where large slip occurred during the March 2011 Tohoku-oki earthquake. We conducted paleomagnetic measurements of the core sample retrieved from the highly-deformed sediments comprising the plate-boundary décollement zone. Whole-round samples for structural analyses from five depth intervals of the core (0-12 cm, 12-30 cm, 43-48 cm, 48-58 cm, and 87.5-105 cm), were trimmed into oriented slabs with typical dimensions of 3x3x5 cm that are now being used to make petrographic sections for microstructural and chemical study. The remainder of the core sample was split into working and archive halves. We measured remanent magnetization of 16 trimmed slabs and the archive half of the core sample. The slabs were subjected to natural remanent magnetization (NRM) measurements in 0.5-1 cm intervals and progressive alternating field demagnetization (AFD) up to 80 mT with a 2G755 pass-through superconducting rock magnetometer at Kochi University. The archive half of the core sample was subjected to NRM measurement and AFD up to 20 mT with a 2G760 superconducting rock magnetometer installed on R/V Chikyu. Typically, two or three paleomagnetic components were isolated during the AFD of slab samples up to 80 mT. One ';soft' component was demagnetized below 20-30 mT, and another ';hard' component was not demagnetized even with AFD in 80 mT. A third component may be separated during AFD at the intermediate demagnetizing field, and may overlap the soft and hard components. The multiple slab samples cut from an identical whole-round sample have generally consistent paleomagnetic direction of the hard component. Contrastingly, the direction of the soft component is less consistent between adjacent slabs, and even varies within a single slab. The direction variation of the soft component possibly reflects the cm-scale strain and rotation of the

  12. 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

  13. 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

  14. Particle-In-Cell Simulations of Particle Energization from Low Mach Number Fast Mode Shocks Using the Moving Wall Boundary Condition

    NASA Astrophysics Data System (ADS)

    Workman, Jared C.; Park, J.; Blackman, E.; Ren, C.; Siller, R.

    2012-05-01

    Astrophysical shocks are often studied in the high Mach number limit but weakly compressive fast shocks can occur in magnetic reconnection outflows and are considered to be a site of particle energization in solar flares. Here we study the microphysics of such perpendicular, low Mach number collisionless shocks using two-dimensional particle-in-cell (PIC) simulations with a reduced ion/electron mass ratio and employ a moving wall boundary method for initial generation the shock. This moving wall method allows for more control of the shock speed, smaller simulation box sizes, and longer simulation times than the commonly used fixed wall, reflection method of shock formation. Our results, which are independent of the shock formation method, reveal the prevalence shock drift acceleration (SDA) of both electron and ions in a purely perpendicular shock with Alfven Mach number MA = 6.8 and ratio of thermal to magnetic pressure β = 8. We determine the respective minimum energies required for electrons and ions to incur SDA. We derive an theoretical electron distribution via SDA that compares favorably to the simulation results. We also show that a modified two-stream instability due to the incoming and reflecting ions in the shock transition region acts as the mechanism to generate collisionless plasma turbulence that sustains the shock.

  15. 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.

  16. Measurements of diurnal variations and eddy covariance (EC) fluxes of glyoxal in the tropical marine boundary layer: description of the Fast LED-CE-DOAS instrument

    NASA Astrophysics Data System (ADS)

    Coburn, S.; Ortega, I.; Thalman, R.; Blomquist, B.; Fairall, C. W.; Volkamer, R.

    2014-10-01

    Here we present first eddy covariance (EC) measurements of fluxes of glyoxal, the smallest α-dicarbonyl product of hydrocarbon oxidation, and a precursor for secondary organic aerosol (SOA). The unique physical and chemical properties of glyoxal - i.e., high solubility in water (effective Henry's law constant, KH = 4.2 × 105 M atm-1) and short atmospheric lifetime (~2 h at solar noon) - make it a unique indicator species for organic carbon oxidation in the marine atmosphere. Previous reports of elevated glyoxal over oceans remain unexplained by atmospheric models. Here we describe a Fast Light-Emitting Diode Cavity-Enhanced Differential Optical Absorption Spectroscopy (Fast LED-CE-DOAS) instrument to measure diurnal variations and EC fluxes of glyoxal and inform about its unknown sources. The fast in situ sensor is described, and first results are presented from a cruise deployment over the eastern tropical Pacific Ocean (20° N to 10° S; 133 to 85° W) as part of the Tropical Ocean tRoposphere Exchange of Reactive halogens and Oxygenated VOCs (TORERO) field experiment (January to March 2012). The Fast LED-CE-DOAS is a multispectral sensor that selectively and simultaneously measures glyoxal (CHOCHO), nitrogen dioxide (NO2), oxygen dimers (O4), and water vapor (H2O) with ~2 Hz time resolution (Nyquist frequency ~1 Hz) and a precision of ~40 pptv Hz-0.5 for glyoxal. The instrument is demonstrated to be a "white-noise" sensor suitable for EC flux measurements. Fluxes of glyoxal are calculated, along with fluxes of NO2, H2O, and O4, which are used to aid the interpretation of the glyoxal fluxes. Further, highly sensitive and inherently calibrated glyoxal measurements are obtained from temporal averaging of data (e.g., detection limit smaller than 2.5 pptv in an hour). The campaign average mixing ratio in the Southern Hemisphere (SH) is found to be 43 ± 9 pptv glyoxal, which is higher than the Northern Hemisphere (NH) average of 32 ± 6 pptv (error reflects

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Fast Domain Partitioning Method for dynamic boundary integral equations applicable to non-planar faults dipping in 3-D elastic half-space

    NASA Astrophysics Data System (ADS)

    Ando, Ryosuke

    2016-11-01

    The elastodynamic boundary integral equation method (BIEM) in real space and in the temporal domain is an accurate semi-analytical tool to investigate the earthquake rupture dynamics on non-planar faults. However, its heavy computational demand for a historic integral generally increases with a time complexity of O(MN3)for the number of time steps N and elements M due to volume integration in the causality cone. In this study, we introduce an efficient BIEM, termed the `Fast Domain Partitioning Method' (FDPM), which enables us to reduce the computation time to the order of the surface integral, O(MN2), without degrading the accuracy. The memory requirement is also reduced to O(M2) from O(M2N). FDPM uses the physical nature of Green's function for stress to partition the causality cone into the domains of the P and S wave fronts, the domain in-between the P and S wave fronts, and the domain of the static equilibrium, where the latter two domains exhibit simpler dependences on time and/or space. The scalability of this method is demonstrated on the large-scale parallel computing environments of distributed memory systems. It is also shown that FDPM enables an efficient use of memory storage, which makes it possible to reduce computation times to a previously unprecedented level. We thus present FDPM as a powerful tool to break through the current fundamental difficulties in running dynamic simulations of coseismic ruptures and earthquake cycles under realistic conditions of fault geometries.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. Towards a Coupled Vortex Particle and Acoustic Boundary Element Solver to Predict the Noise Production of Bio-Inspired Propulsion

    NASA Astrophysics Data System (ADS)

    Wagenhoffer, Nathan; Moored, Keith; Jaworski, Justin

    2016-11-01

    The design of quiet and efficient bio-inspired propulsive concepts requires a rapid, unified computational framework that integrates the coupled fluid dynamics with the noise generation. Such a framework is developed where the fluid motion is modeled with a two-dimensional unsteady boundary element method that includes a vortex-particle wake. The unsteady surface forces from the potential flow solver are then passed to an acoustic boundary element solver to predict the radiated sound in low-Mach-number flows. The use of the boundary element method for both the hydrodynamic and acoustic solvers permits dramatic computational acceleration by application of the fast multiple method. The reduced order of calculations due to the fast multipole method allows for greater spatial resolution of the vortical wake per unit of computational time. The coupled flow-acoustic solver is validated against canonical vortex-sound problems. The capability of the coupled solver is demonstrated by analyzing the performance and noise production of an isolated bio-inspired swimmer and of tandem swimmers.

  12. Traction reveals mechanisms of wall effects for microswimmers near boundaries

    NASA Astrophysics Data System (ADS)

    Shen, Xinhui; Marcos, Fu, Henry C.

    2017-03-01

    The influence of a plane boundary on low-Reynolds-number swimmers has frequently been studied using image systems for flow singularities. However, the boundary effect can also be expressed using a boundary integral representation over the traction on the boundary. We show that examining the traction pattern on the boundary caused by a swimmer can yield physical insights into determining when far-field multipole models are accurate. We investigate the swimming velocities and the traction of a three-sphere swimmer initially placed parallel to an infinite planar wall. In the far field, the instantaneous effect of the wall on the swimmer is well approximated by that of a multipole expansion consisting of a force dipole and a force quadrupole. On the other hand, the swimmer close to the wall must be described by a system of singularities reflecting its internal structure. We show that these limits and the transition between them can be independently identified by examining the traction pattern on the wall, either using a quantitative correlation coefficient or by visual inspection. Last, we find that for nonconstant propulsion, correlations between swimming stroke motions and internal positions are important and not captured by time-averaged traction on the wall, indicating that care must be taken when applying multipole expansions to study boundary effects in cases of nonconstant propulsion.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. Acoustic scattering on spheroidal shapes near boundaries

    NASA Astrophysics Data System (ADS)

    Miloh, Touvia

    2016-11-01

    A new expression for the Lamé product of prolate spheroidal wave functions is presented in terms of a distribution of multipoles along the axis of the spheroid between its foci (generalizing a corresponding theorem for spheroidal harmonics). Such an "ultimate" singularity system can be effectively used for solving various linear boundary-value problems governed by the Helmholtz equation involving prolate spheroidal bodies near planar or other boundaries. The general methodology is formally demonstrated for the axisymmetric acoustic scattering problem of a rigid (hard) spheroid placed near a hard/soft wall or inside a cylindrical duct under an axial incidence of a plane acoustic wave.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. The Slow and Fast Solar Wind Boundary, Corotating Interaction Regions, and Coronal Mass Ejection observations with Solar Probe Plus and Solar Orbiter (Invited)

    NASA Astrophysics Data System (ADS)

    Velli, M. M.

    2013-12-01

    The Solar Probe Plus and Solar Orbiter missions have as part of their goals to understand the source regions of the solar wind and of the heliospheric magnetic field. In the heliosphere, the solar wind is made up of interacting fast and slow solar wind streams as well as a clearly intermittent source of flow and field, arising from coronal mass ejections (CMEs). In this presentation a summary of the questions associated with the distibution of wind speeds and magnetic fields in the inner heliosphere and their origin on the sun will be summarized. Where and how does the sharp gradient in speeds develop close to the Sun? Is the wind source for fast and slow the same, and is there a steady component or is its origin always intermittent in nature? Where does the heliospheric current sheet form and how stable is it close to the Sun? What is the distribution of CME origins and is there a continuum from large CMEs to small blobs of plasma? We will describe our current knowledge and discuss how SPP and SO will contribute to a more comprehensive understanding of the sources of the solar wind and magnetic fields in the heliosphere.

  19. Fast and accurate metrology of multi-layered ceramic materials by an automated boundary detection algorithm developed for optical coherence tomography data

    PubMed Central

    Ekberg, Peter; Su, Rong; Chang, Ernest W.; Yun, Seok Hyun; Mattsson, Lars

    2014-01-01

    Optical coherence tomography (OCT) is useful for materials defect analysis and inspection with the additional possibility of quantitative dimensional metrology. Here, we present an automated image-processing algorithm for OCT analysis of roll-to-roll multilayers in 3D manufacturing of advanced ceramics. It has the advantage of avoiding filtering and preset modeling, and will, thus, introduce a simplification. The algorithm is validated for its capability of measuring the thickness of ceramic layers, extracting the boundaries of embedded features with irregular shapes, and detecting the geometric deformations. The accuracy of the algorithm is very high, and the reliability is better than 1 µm when evaluating with the OCT images using the same gauge block step height reference. The method may be suitable for industrial applications to the rapid inspection of manufactured samples with high accuracy and robustness. PMID:24562018

  20. Fast and accurate metrology of multi-layered ceramic materials by an automated boundary detection algorithm developed for optical coherence tomography data.

    PubMed

    Ekberg, Peter; Su, Rong; Chang, Ernest W; Yun, Seok Hyun; Mattsson, Lars

    2014-02-01

    Optical coherence tomography (OCT) is useful for materials defect analysis and inspection with the additional possibility of quantitative dimensional metrology. Here, we present an automated image-processing algorithm for OCT analysis of roll-to-roll multilayers in 3D manufacturing of advanced ceramics. It has the advantage of avoiding filtering and preset modeling, and will, thus, introduce a simplification. The algorithm is validated for its capability of measuring the thickness of ceramic layers, extracting the boundaries of embedded features with irregular shapes, and detecting the geometric deformations. The accuracy of the algorithm is very high, and the reliability is better than 1 μm when evaluating with the OCT images using the same gauge block step height reference. The method may be suitable for industrial applications to the rapid inspection of manufactured samples with high accuracy and robustness.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Measurements of diurnal variations and Eddy Covariance (EC) fluxes of glyoxal in the tropical marine boundary layer: description of the Fast LED-CE-DOAS instrument

    NASA Astrophysics Data System (ADS)

    Coburn, S.; Ortega, I.; Thalman, R.; Blomquist, B.; Fairall, C. W.; Volkamer, R.

    2014-06-01

    Here we present first Eddy Covariance (EC) measurements of fluxes of glyoxal, the smallest α-dicarbonyl product of hydrocarbon oxidation, and a precursor for secondary organic aerosol (SOA). The unique physical and chemical properties of glyoxal, i.e., high solubility in water (Henry's Law constant, KH = 4.2 × 105 M atm-1) and short atmospheric lifetime (~2 h at solar noon) make it a unique indicator species for organic carbon oxidation in the marine atmosphere. Previous reports of elevated glyoxal over oceans remain unexplained by atmospheric models. Here we describe a Fast Light Emitting Diode Cavity Enhanced Differential Optical Absorption Spectroscopy (Fast LED-CE-DOAS) instrument to measure diurnal variations and EC fluxes of glyoxal, and inform about its unknown sources. The fast in situ sensor is described, and first results are presented from a cruise deployment over the Eastern tropical Pacific Ocean (20° N to 10° S; 133° W to 85° W) as part of the Tropical Ocean Troposphere Exchange of Reactive Halogens and OVOC (TORERO) field experiment (January to March 2012). The Fast LED-CE-DOAS is a multispectral sensor that selectively and simultaneously measures glyoxal (CHOCHO), nitrogen dioxide (NO2), oxygen dimers (O4) and water vapor (H2O) with ~2 Hz time resolution, and a precision of ~40 pptv Hz-0.5 for glyoxal. The instrument is demonstrated to be a "white-noise" sensor suitable for EC flux measurements; further, highly sensitive and inherently calibrated glyoxal measurements are obtained from temporal averaging of data (~2 pptv detection limit over 1 h). The campaign averaged mixing ratio in the Southern Hemisphere (SH) is found to be 43 ± 9 pptv glyoxal, and is higher than in the Northern Hemisphere (NH: 32 ± 6 pptv; error reflects variability over multiple days). The diurnal variation of glyoxal in the MBL is measured for the first time, and mixing ratios vary by ~8 ppt (NH) and ~12 pptv (SH) over the course of 24 h. Consistently, maxima are

  7. PACER -- A fast running computer code for the calculation of short-term containment/confinement loads following coolant boundary failure. Volume 1: Code models and correlations

    SciTech Connect

    Sienicki, J.J.

    1997-06-01

    A fast running and simple computer code has been developed to calculate pressure loadings inside light water reactor containments/confinements under loss-of-coolant accident conditions. PACER was originally developed to calculate containment/confinement pressure and temperature time histories for loss-of-coolant accidents in Soviet-designed VVER reactors and is relevant to the activities of the US International Nuclear Safety Center. The code employs a multicompartment representation of the containment volume and is focused upon application to early time containment phenomena during and immediately following blowdown. Flashing from coolant release, condensation heat transfer, intercompartment transport, and engineered safety features are described using best estimate models and correlations often based upon experiment analyses. Two notable capabilities of PACER that differ from most other containment loads codes are the modeling of the rates of steam and water formation accompanying coolant release as well as the correlations for steam condensation upon structure.

  8. Boundary-corrected four-body continuum-intermediate-state method: Single-electron capture from heliumlike atomic systems by fast nuclei

    NASA Astrophysics Data System (ADS)

    Mančev, Ivan; Milojević, Nenad; Belkić, Dževad

    2015-06-01

    Single charge exchange in collisions between bare projectiles and heliumlike atomic systems at intermediate and high incident energies is examined by using the four-body formalism of the first- and second-order theories. The main purpose of the present study is to investigate the relative importance of the intermediate ionization continua of the captured electron compared to the usual direct path of the single electron transfer from a target to a projectile. In order to achieve this goal, comprehensive comparisons are made between the four-body boundary-corrected continuum-intermediate-states (BCIS-4B) method and the four-body boundary-corrected first Born (CB1-4B) method. The perturbation potential is the same in the CB1-4B and BCIS-4B methods. Both methods satisfy the correct boundary conditions in the entrance and exit channels. However, unlike the CB1-4B method, the second-order BCIS-4B method takes into account the electronic Coulomb continuum-intermediate states in either the entrance or the exit channel depending on whether the post or the prior version of the transition amplitude is used. Hence, by comparing the results from these two theories, the relative importance of the intermediate ionization electronic continua can be assessed within the four-body formalism of scattering theory. The BCIS-4B method predicts the usual second-order effect through double scattering of the captured electron on two nuclei as a quantum-mechanical counterpart of the Thomas classical two-step, billiard-type collision. The physical mechanism for this effect in the BCIS-4B method is also comprised of two steps such that ionization occurs first. This is followed by capture of the electron by the projectile with both processes taking place on the energy shell. Moreover, the role of the second, noncaptured electron in a heliumlike target is revisited. To this end, the BCIS-4B method describes the effect of capture of one electron by the interaction of the projectile nucleus with

  9. 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…

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. Advantages of using a fast urban boundary layer model as compared to a full mesoscale model to simulate the urban heat island of Barcelona

    NASA Astrophysics Data System (ADS)

    García-Díez, Markel; Lauwaet, Dirk; Hooyberghs, Hans; Ballester, Joan; De Ridder, Koen; Rodó, Xavier

    2016-12-01

    As most of the population lives in urban environments, the simulation of the urban climate has become a key problem in the framework of the climate change impact assessment. However, the high computational power required by high-resolution (sub-kilometre) fully coupled land-atmosphere simulations using urban canopy parameterisations is a severe limitation. Here we present a study on the performance of UrbClim, an urban boundary layer model designed to be several orders of magnitude faster than a full-fledged mesoscale model. The simulations are evaluated with station data and land surface temperature observations from satellites, focusing on the urban heat island (UHI). To explore the advantages of using a simple model like UrbClim, the results are compared with a simulation carried out with a state-of-the-art mesoscale model, the Weather Research and Forecasting Model, which includes an urban canopy model. This comparison is performed with driving data from ERA-Interim reanalysis (70 km). In addition, the effect of using driving data from a higher-resolution forecast model (15 km) is explored in the case of UrbClim. The results show that the performance of reproducing the average UHI in the simple model is generally comparable to the one in the mesoscale model when driven with reanalysis data (70 km). However, the simple model needs higher-resolution data from the forecast model (15 km) to correctly reproduce the variability of the UHI at a daily scale, which is related to the wind speed. This lack of accuracy in reproducing the wind speed, especially the sea-breeze daily cycle, which is strong in Barcelona, also causes a warm bias in the reanalysis driven UrbClim run. We conclude that medium-complexity models as UrbClim are a suitable tool to simulate the urban climate, but that they are sensitive to the ability of the input data to represent the local wind regime. UrbClim is a well suited model for impact and adaptation studies at city scale without high

  16. Development of a Transient Acoustic Boundary Element Method to Predict the Noise Signature of Swimming Fish

    NASA Astrophysics Data System (ADS)

    Wagenhoffer, Nathan; Moored, Keith; Jaworski, Justin

    2015-11-01

    Animals have evolved flexible wings and fins to efficiently and quietly propel themselves through the air and water. The design of quiet and efficient bio-inspired propulsive concepts requires a rapid, unified computational framework that integrates three essential features: the fluid mechanics, the elastic structural response, and the noise generation. This study focuses on the development, validation, and demonstration of a transient, two-dimensional acoustic boundary element solver accelerated by a fast multipole algorithm. The resulting acoustic solver is used to characterize the acoustic signature produced by a vortex street advecting over a NACA 0012 airfoil, which is representative of vortex-body interactions that occur in schools of swimming fish. Both 2S and 2P canonical vortex streets generated by fish are investigated over the range of Strouhal number 0 . 2 < St < 0 . 4 , and the acoustic signature of the airfoil is quantified. This study provides the first estimate of the noise signature of a school of swimming fish. Lehigh University CORE Grant.

  17. Development of a hybrid finite difference solution of the Westervelt equation using the fast nearfield method as a boundary condition for focused sources: or microbubble nuclei interaction with histotripsy shockwaves

    NASA Astrophysics Data System (ADS)

    Bader, Kenneth B.; Holland, Christy K.

    2015-10-01

    Theoretical models of therapeutic ultrasound expand the understanding of the mechanisms of treatment, and expedite the development of regulatory standards. For focused ultrasound therapies that rely on thermal mechanisms to generate lesions, only modeling of the incident sound field needs is sufficient. Modeling of microbubble clouds formed through shock scattering for histotripsy requires computation of both the incident and scattered fields. The objective of this study was to utilize a finite-difference time-domain (FDTD) method to compute both fields. A fine computation grid is required to resolve the shocked field at the focus. In the nearfield, where nonlinearity is negligible, a fine resolution computation is unnecessary and adds significant computational time. A hybrid method model was developed that employs an analytic solution to compute the nearfield, and the FDTD method to compute the field at the focus. The Fast Nearfield Method (FNM) was used to compute the nearfield solution using Gaussian quadrature integration. A FDTD method was used to solve the Westervelt equation at the focus, using the FNM solution as the source boundary condition. Computed fields agree with previously reported insonations when the FNM method calculation is set to half the focal distance. Thus, this hybrid technique allows reliable calculation of the focal pressure while reducing the FDTD computational domain by a factor of two. Implications of the model will be discussed, and the extension of the model to scattering of histotripsy pulses from spherical microbubbles will be presented.

  18. 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)

  19. Novel simulation model for many-body multipole dispersion interactions

    NASA Astrophysics Data System (ADS)

    van der Hoef Paul, Martin A.; Madden, A.

    We present a novel simulation technique, within the framework of a molecular dynamics simulation, which accounts for both two- and three-body dispersion interactions, up to the triple-quadrupole interaction. This technique involves a unification of molecular dynamics and quantum-mechanical variational methods, in the spirit of the Car-Parrinello method. The advantage of this new method compared to existing techniques for simulating three-body dispersion forces, is that it allows for a consistent treatment of both dispersion damping and periodic boundary conditions at the pair and three-body level. The latter means that it would be possible, for the first time, to include many-body dispersion effects in the simulation of bulk properties of materials, without making use of effective pair potentials.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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].

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Vibrations of a circular cylinder submerged in a fluid with a non-homogeneous upper boundary

    NASA Astrophysics Data System (ADS)

    Sturova, I. V.

    2014-05-01

    Results of solving a linear problem on steady vibrations of a horizontal cylinder submerged in a fluid, whose upper boundary is partially closed by a solid lid, whereas the rest of the surface is free, are presented. Multipole and eigenfunction expansion methods are used. Reciprocity relations are derived. Added-mass and damping coefficients and the wave amplitudes on the free surface of the fluid are calculated.

  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. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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%.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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

  6. 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)

  7. 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…

  8. 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

  9. Development of anisotropic contiguity during deformation and implications for the Lithosphere-Asthenosphere Boundary

    NASA Astrophysics Data System (ADS)

    Hier-Majumder, S.; Drombosky, T.

    2015-12-01

    The microstructure of partially molten rocks strongly influences the macroscopic physical properties. Contiguity, a geometric parameter, is a tensorial quantity that describes the area fraction of intergranular contact in a partially molten aggregate. It is also a key parameter that controls the effective elastic strength of the grain network. As the shape of the grains evolve during deformation, so does the contiguity of each grain. We present the first set of numerical simulations of evolution of grain-scale contiguity of an aggregate during matrix deformation using a Fast Multipole Boundary Elements Method (FMBEM) based model. Using the results of contiguity, we calculate the seismic anisotropy resulting from melt redistribution during pure and simple shear deformation. Deformation strongly modifies the geometry of melts initially occupying three grain junctions. 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 axis of maximum compressive stress decreases. In pure shear deformation, the principal contiguity directions remain stationary while they rotate during simple shear. The ratio between the principal components of the contiguity tensor decrease from 1 in an undeformed aggregate to 0.1 after 45% shortening in pure shear and to 0.3 after a shear strain of 0.75 in simple shear. In both pure and simple shear experiments anisotropy in the shear wave velocity increases with the strain in a strongly nonlinear fashion. In pure shear deformation, the steady-state microstructure produces nearly 4% anisotropy between shear waves vibrating perpendicular and parallel to the planes of melt films.

  10. Boundary integral equation method for electromagnetic and elastic waves

    NASA Astrophysics Data System (ADS)

    Chen, Kun

    In this thesis, the boundary integral equation method (BIEM) is studied and applied to electromagnetic and elastic wave problems. First of all, a spectral domain BIEM called the spectral domain approach is employed for full wave analysis of metal strip grating on grounded dielectric slab (MSG-GDS) and microstrips shielded with either perfect electric conductor (PEC) or perfect magnetic conductor (PMC) walls. The modal relations between these structures are revealed by exploring their symmetries. It is derived analytically and validated numerically that all the even and odd modes of the latter two (when they are mirror symmetric) find their correspondence in the modes of metal strip grating on grounded dielectric slab when the phase shift between adjacent two unit cells is 0 or pi. Extension to non-symmetric case is also made. Several factors, including frequency, grating period, slab thickness and strip width, are further investigated for their impacts on the effective permittivity of the dominant mode of PEC/PMC shielded microstrips. It is found that the PMC shielded microstrip generally has a larger wave number than the PEC shielded microstrip. Secondly, computational aspects of the layered medim doubly periodic Green's function (LMDPGF) in matrix-friendly formulation (MFF) are investigated. The MFF for doubly periodic structures in layered medium is derived, and the singularity of the periodic Green's function when the transverse wave number equals zero in this formulation is analytically extracted. A novel approach is proposed to calculate the LMDPGF, which makes delicate use of several techniques including factorization of the Green's function, generalized pencil of function (GPOF) method and high order Taylor expansion to derive the high order asymptotic expressions, which are then evaluated by newly derived fast convergent series. This approach exhibits robustness, high accuracy and fast and high order convergence; it also allows fast frequency sweep for

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. Boundary issues

    NASA Astrophysics Data System (ADS)

    Townsend, Alan R.; Porder, Stephen

    2011-03-01

    What is our point of no return? Caesar proclaimed 'the die is cast' while crossing the Rubicon, but rarely does modern society find so visible a threshold in our continued degradation of ecosystems and the services they provide. Humans have always used their surroundings to make a living— sometimes successfully, sometimes not (Diamond 2005)—and we intuitively know that there are boundaries to our exploitation. But defining these boundaries has been a challenge since Malthus first prophesied that nature would limit the human population (Malthus 1798). In 2009, Rockström and colleagues tried to quantify what the 6.8 billion (and counting) of us could continue to get away with, and what we couldn't (Rockström et al 2009). In selecting ten 'planetary boundaries', the authors contend that a sustainable human enterprise requires treating a number of environmental thresholds as points of no return. They suggest we breach these Rubicons at our own peril, and that we've already crossed three: biodiversity loss, atmospheric CO2, and disruption of the global nitrogen (N) cycle. As they clearly hoped, the very act of setting targets has provoked scientific inquiry about their accuracy, and about the value of hard targets in the first place (Schlesinger 2009). Such debate is a good thing. Despite recent emphasis on the science of human-ecosystem interactions, understanding of our planetary boundaries is still in its infancy, and controversy can speed scientific progress (Engelhardt and Caplan 1987). A few weeks ago in this journal, Carpenter and Bennett (2011) took aim at one of the more controversial boundaries in the Rockström analysis: that for human alteration of the global phosphorus (P) cycle. Rockström's group chose riverine P export as the key indicator, suggesting that humans should not exceed a value that could trigger widespread marine anoxic events—and asserting that we have not yet crossed this threshold. There are defensible reasons for a marine

  8. Anisotropy across Superplume Boundaries

    NASA Astrophysics Data System (ADS)

    Cottaar, S.; Romanowicz, B. A.

    2011-12-01

    Sdiff data sets are presented for paths that run parallel to the African and the Pacific superplume boundaries. Objective clustering of waveforms illustrates sharp changes across these boundaries. The African plume shows a sharp offset in travel times in the SHdiff phase, while a more gradual offset towards slower arrivals is seen in the case of the Pacific superplume. Additionally, Pdiff phases display no offset around the African plume and a weak one around the Pacific plume. Here we focus mainly on another striking feature observed in both cases: outside of the superplume the Sdiff particle motion is strongly elliptical, but becomes linear within the superplume (first noticed by To et al. 2005 in the African superplume case). For the African plume we argue that these observations of delayed SV at large distances (~120 degrees) are indicative of the occurrence of azimuthal anisotropy. The SV arrivals have similar polarity as SH, opposite from what their radiation pattern predicts. Azimuthal anisotropy causes SH energy to be converted to SV (Maupin, 1994), explaining the travel time, polarity and amplitude. Forward modeling through different isotropic and anisotropic models supports this statement, although there are trade-offs between direction and magnitude of azimuthal anisotropy. The strong elliptical particle motions are also observed outside the Pacific plume, but at shorter distances (95-105 degrees). Elliptical motions can occur in the absence of anisotropy when strong velocity deviations or layering occurs close to the CMB, which, based on velocity profiles with depth in global tomographic models would be more likely within the superplume rather than on the fast side. The elliptical particle motions here can be modelled with a simple transverse isotropic model with VSH>VSV, but azimuthal anisotropy cannot be ruled out. The complexities within the Pacific superplume, including strong amplitude drop and existence of a post-cursor, are likely caused by an

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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…

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. 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.

  14. Crossing boundaries

    PubMed Central

    Miedema, Baukje; Easley, Julie; Fortin, Pierrette; Hamilton, Ryan; Tatemichi, Sue

    2009-01-01

    ABSTRACT OBJECTIVE To explore the tensions between professional and personal boundaries and how they affect the work and private lives of family physicians. DESIGN Qualitative case study using semistructured interviews. SETTING Province of New Brunswick. PARTICIPANTS Forty-eight family physicians from across the province. METHODS A collective case-study approach was developed, with 24 cases of 2 individuals per case. Cases were selected based on sex, location (urban or rural), language (French or English), and number of years since medical school graduation (< 10 years, 10 to 20 years, or > 20 years). Physicians were interviewed in either French or English. Participants were recruited using the College of Physicians and Surgeons of New Brunswick’s physician directory. Based on the rates of response and participation, some cases were overrepresented, while others were not completed. All interviews were audiotaped, transcribed verbatim, and analyzed thematically using a categorical aggregation approach. A coding scheme for the thematic analysis was developed by the research team before the interviews were transcribed. MAIN FINDINGS Almost all of the family physicians interviewed discussed how their profession negatively affected their personal lives. Many struggled with issues such as heavy workloads, the adverse effects of their profession on their family lives, and the trespassing of patients onto their personal lives in small towns and rural communities. Some physicians had developed strategies to balance their personal lives with their professional demands; however, this often meant reducing work hours or terminating certain shifts, such as those in the emergency department or after-hours clinics. CONCLUSION Family physicians struggle to keep their profession from intruding too much into their private lives. These struggles are important to acknowledge and address in order to avoid physician burnout and premature retirement from clinical practice. PMID:19282540

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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

  9. 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.

  10. 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

  11. 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.

  12. Study of Boundary Structures.

    DTIC Science & Technology

    1982-09-01

    THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE .......... 11 - 4 TRANSITIONS AND PHASE EQUILIBRIA AMONG GRAIN BOUNDARY STRUCTURES...19 B THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE .......... 37 C TRANSITIONS AND PHASE EQUILIBRIA AMONG GRAIN BOUNDARY...layer structure. 10 SECTION 3 THEORY OF ABC-CBA STACKING BOUNDARY IN fcc STRUCTURE The (111) planes of the fcc structure is stacked as ABCABC... as

  13. Shear accommodation in dirty grain boundaries

    NASA Astrophysics Data System (ADS)

    Wang, C.; Upmanyu, M.

    2014-04-01

    The effect of solutes (dirt) on the mechanics of crystalline interfaces remains unexplored. Here, we perform atomic-scale simulations to study the effect of carbon segregation on the shear accommodation at select grain boundaries in the classical α-Fe/C system. For shear velocities larger than the solute diffusion rate, we observe a transition from coupled motion to sliding. Below a critical solute excess, the boundaries break away from the solute cloud and exhibit in a coupled motion. At smaller shear velocities, the extrinsic coupled motion is jerky, occurs at relatively small shear stresses, and is aided by fast convective solute diffusion along the boundary. Our studies underscore the combined effect of energetics and kinetics of solutes in modifying the bicrystallography, temperature and rate dependence of shear accommodation at grain boundaries.

  14. 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

  15. 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

  16. 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.

  17. 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"

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. Numerical Boundary Condition Procedures

    NASA Technical Reports Server (NTRS)

    1981-01-01

    Topics include numerical procedures for treating inflow and outflow boundaries, steady and unsteady discontinuous surfaces, far field boundaries, and multiblock grids. In addition, the effects of numerical boundary approximations on stability, accuracy, and convergence rate of the numerical solution are discussed.

  4. On boundary superalgebras

    SciTech Connect

    Doikou, Anastasia

    2010-04-15

    We examine the symmetry breaking of superalgebras due to the presence of appropriate integrable boundary conditions. We investigate the boundary breaking symmetry associated with both reflection algebras and twisted super-Yangians. We extract the generators of the resulting boundary symmetry as well as we provide explicit expressions of the associated Casimir operators.

  5. 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.

  6. Free-boundary high-beta tokamaks. I. Free-boundary equilibrium

    SciTech Connect

    Goedbloed, J.P.

    1982-05-01

    The free-boundary problem of a sharp-boundary high-..beta.. tokamak plasma inside a conducting shell is solved. This problem is reduced to solving Laplace's equation on a domain with an unknown inner boundary. Centering this boundary with respect to the center of the shell is effected by means of a Moebius transformation which facilitates the use of the fast Fourier transformation. The method exploits Green's theorem for the linear part of the problem which is the solution of Laplace's equation with given boundaries. The nonlinear part consists of moving the plasma boundary until pressure balance is obtained. Fast convergence to accurate results is obtained through the use of a judiciously chosen damping factor determining the response of the plasma shape to changes in the poloidal field pressure. This allows for a complete scan of the two-dimensional parameter space characterized by the plasma shift ..delta.. and the plasma thickness a. Expressions are derived for the maximum permissible value of the poloidal beta.

  7. Boundary lubrication: Revisited

    NASA Technical Reports Server (NTRS)

    Jones, W. R., Jr.

    1982-01-01

    A review of the various lubrication regimes, with particular, emphasis on boundary lubrication, is presented. The types of wear debris and extent of surface damage is illustrated for each regime. The role of boundary surface films along with their modes of formation and important physical properties are discussed. In addition, the effects of various operating parameters on friction and wear in the boundary lubrication regime are considered.

  8. 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

  9. 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.

  10. The Atmospheric Boundary Layer

    ERIC Educational Resources Information Center

    Tennekes, Hendrik

    1974-01-01

    Discusses some important parameters of the boundary layer and effects of turbulence on the circulation and energy dissipation of the atmosphere. Indicates that boundary-layer research plays an important role in long-term forecasting and the study of air-pollution meteorology. (CC)

  11. 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 ...

  12. Boundary and intimacy.

    PubMed

    Paris, J

    1985-10-01

    Personal boundaries are essential for psychological stability. In psychopathology, they may be too porous, as in the case of borderline personalities, or too rigid, as in the case of narcissistic and paranoid personalities. A developmental model which could explain abnormal boundaries would postulate neglect producing porous boundaries, and intrusiveness producing rigid boundaries. Case material is presented in which patients with narcissistic personality traits had grown up with an intrusive, controlling mother, and without a father to provide a buffer. This led to an inability to tolerate intimacy in adult relationships. The transference of both patients reflected their extreme sensitivity to impingement on their boundaries. Such patients suffer from inner emptiness because of their inability to incorporate positive experiences.

  13. Ocean floor boundaries.

    PubMed

    Hedberg, H D

    1979-04-13

    The base of the continental slope, combined with the concepts of a boudary zone, a technical advisory boundary commission, and special treatment for restricted seas, offers a readily attainable, natural, practicable, and equitable boundary between national and international jurisdiction over the ocean floor. There is no point in bringing into the boundary formula the unnecessary added complication of thickness of sediments, as recently proposed. Review of the U.S. offshore brings out the critical importance with respect to energy resources of proper choice of boundary principles and proper determination of the base-of-continent line about our shores. The advice of the pertinent science and technology community should urgently be sought and contributed to decisions on offshore boundaries.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Obliquity along plate boundaries

    NASA Astrophysics Data System (ADS)

    Philippon, Mélody; Corti, Giacomo

    2016-12-01

    Most of the plate boundaries are activated obliquely with respect to the direction of far field stresses, as roughly only 8% of the plate boundaries total length shows a very low obliquity (ranging from 0 to 10°, sub-orthogonal to the plate displacement). The obliquity along plate boundaries is controlled by (i) lateral rheological variations within the lithosphere and (ii) consistency with the global plate circuit. Indeed, plate tectonics and magmatism drive rheological changes within the lithosphere and consequently influence strain localization. Geodynamical evolution controls large-scale mantle convection and plate formation, consumption, and re-organization, thus triggering plate kinematics variations, and the adjustment and re-orientation of far field stresses. These geological processes may thus result in plate boundaries that are not perpendicular but oblique to the direction of far field stresses. This paper reviews the global patterns of obliquity along plate boundaries. Using GPlate, we provide a statistical analysis of present-day obliquity along plate boundaries. Within this framework, by comparing natural examples and geological models, we discuss deformation patterns and kinematics recorded along oblique plate boundaries.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. Boundary layer simulator improvement

    NASA Technical Reports Server (NTRS)

    Praharaj, Sarat C.; Schmitz, Craig P.; Nouri, Joseph A.

    1989-01-01

    Boundary Layer Integral Matrix Procedure (BLIMPJ) has been identified by the propulsion community as the rigorous boundary layer program in connection with the existing JANNAF reference programs. The improvements made to BLIMPJ and described herein have potential applications in the design of the future Orbit Transfer Vehicle engines. The turbulence model is validated to include the effects of wall roughness and a way is devised to treat multiple smooth-rough surfaces. A prediction of relaminarization regions is examined as is the combined effects of wall cooling and surface roughness on relaminarization. A turbulence model to represent the effects of constant condensed phase loading is given. A procedure is described for thrust decrement calculation in thick boundary layers by coupling the T-D Kinetics Program and BLIMPJ and a way is provided for thrust loss optimization. Potential experimental studies in rocket nozzles are identified along with the required instrumentation to provide accurate measurements in support of the presented new analytical models.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. Segmentation of hand radiographs using fast marching methods

    NASA Astrophysics Data System (ADS)

    Chen, Hong; Novak, Carol L.

    2006-03-01

    Rheumatoid Arthritis is one of the most common chronic diseases. Joint space width in hand radiographs is evaluated to assess joint damage in order to monitor progression of disease and response to treatment. Manual measurement of joint space width is time-consuming and highly prone to inter- and intra-observer variation. We propose a method for automatic extraction of finger bone boundaries using fast marching methods for quantitative evaluation of joint space width. The proposed algorithm includes two stages: location of hand joints followed by extraction of bone boundaries. By setting the propagation speed of the wave front as a function of image intensity values, the fast marching algorithm extracts the skeleton of the hands, in which each branch corresponds to a finger. The finger joint locations are then determined by using the image gradients along the skeletal branches. In order to extract bone boundaries at joints, the gradient magnitudes are utilized for setting the propagation speed, and the gradient phases are used for discriminating the boundaries of adjacent bones. The bone boundaries are detected by searching for the fastest paths from one side of each joint to the other side. Finally, joint space width is computed based on the extracted upper and lower bone boundaries. The algorithm was evaluated on a test set of 8 two-hand radiographs, including images from healthy patients and from patients suffering from arthritis, gout and psoriasis. Using our method, 97% of 208 joints were accurately located and 89% of 416 bone boundaries were correctly extracted.

  16. Computational Studies and Designs for Fast Ignition

    NASA Astrophysics Data System (ADS)

    Nagatomo, H.; Johzaki, T.; Nakamura, T.; Sakagami, H.; Mima, K.

    2006-12-01

    The fast ignition scheme is one of the most fascinating and feasible ignition schemes for the inertial fusion energy. At ILE Osaka University, FIREX (Fast Ignition Realization Experiment) project is in progress. Implosion experiments of the cryogenic target are scheduled in near future. There are two key issues for the fast ignition. One is controlling the implosion dynamics to form high density core plasma in non-spherical implosion, and the other is heating the core plasma efficiently by the short pulse high intense laser. The time and space scale in the fast ignition scheme vary widely from initial laser irradiation to solid target, to relativistic laser plasma interaction and final fusion burning. The numerical simulation plays an important role in demonstrating the performance of the fast ignition, designing the targets, and optimizing laser pulse shapes for the scheme. These all the physics are desired to be self-consistently described. In order to study these physics of FI, we have developed "Fast Ignition Integrated Interconnecting code" (FI3), which consists of collective Particle-in-Cell (PIC) code (FISCOF1D/2D), Relativistic Fokker-Planck with hydro code (FIBMET), and 2-dimensional Arbitrary-Lagrangian-Eulerian (ALE) radiation hydrodynamics code (PINOCO). Those codes are sophisticated in each suitable plasma parameters, and boundaries conditions and initial conditions for them are imported/exported to each other by way of DCCP, a simple and compact communication tool which enable these codes to communicate each others under executing different machines. We show the feature of the FI3 code, and numerical results of whole process of fast ignition. Individual important physics behind the FI are explained with the numerical results also.

  17. On the asymptotic limit of the Navier-Stokes system on domains with rough boundaries

    NASA Astrophysics Data System (ADS)

    Bucur, Dorin; Feireisl, Eduard; Nečasová, Šárka; Wolf, Joerg

    We study the asymptotic behavior of solutions to the incompressible Navier-Stokes system considered on a sequence of spatial domains, whose boundaries exhibit fast oscillations with amplitude and characteristic wave length proportional to a small parameter. Imposing the complete slip boundary conditions we show that in the asymptotic limit the fluid sticks completely to the boundary provided the oscillations are non-degenerate, meaning not oriented in a single direction.

  18. Microstructure design for fast oxygen conduction

    DOE PAGES

    Aidhy, Dilpuneet S.; Weber, William J.

    2015-11-11

    Research from the last decade has shown that in designing fast oxygen conducting materials for electrochemical applications has largely shifted to microstructural features, in contrast to material-bulk. In particular, understanding oxygen energetics in heterointerface materials is currently at the forefront, where interfacial tensile strain is being considered as the key parameter in lowering oxygen migration barriers. Nanocrystalline materials with high densities of grain boundaries have also gathered interest that could possibly allow leverage over excess volume at grain boundaries, providing fast oxygen diffusion channels similar to those previously observed in metals. In addition, near-interface phase transformations and misfit dislocations aremore » other microstructural phenomenon/features that are being explored to provide faster diffusion. In this review, the current understanding on oxygen energetics, i.e., thermodynamics and kinetics, originating from these microstructural features is discussed. Moreover, our experimental observations, theoretical predictions and novel atomistic mechanisms relevant to oxygen transport are highlighted. In addition, the interaction of dopants with oxygen vacancies in the presence of these new microstructural features, and their future role in the design of future fast-ion conductors, is outlined.« less

  19. Microstructure design for fast oxygen conduction

    SciTech Connect

    Aidhy, Dilpuneet S.; Weber, William J.

    2015-11-11

    Research from the last decade has shown that in designing fast oxygen conducting materials for electrochemical applications has largely shifted to microstructural features, in contrast to material-bulk. In particular, understanding oxygen energetics in heterointerface materials is currently at the forefront, where interfacial tensile strain is being considered as the key parameter in lowering oxygen migration barriers. Nanocrystalline materials with high densities of grain boundaries have also gathered interest that could possibly allow leverage over excess volume at grain boundaries, providing fast oxygen diffusion channels similar to those previously observed in metals. In addition, near-interface phase transformations and misfit dislocations are other microstructural phenomenon/features that are being explored to provide faster diffusion. In this review, the current understanding on oxygen energetics, i.e., thermodynamics and kinetics, originating from these microstructural features is discussed. Moreover, our experimental observations, theoretical predictions and novel atomistic mechanisms relevant to oxygen transport are highlighted. In addition, the interaction of dopants with oxygen vacancies in the presence of these new microstructural features, and their future role in the design of future fast-ion conductors, is outlined.

  20. Boundary Changing without Acrimony

    ERIC Educational Resources Information Center

    Gunnell, Thomas J.

    2011-01-01

    In December 2009, a rapid-growth school district on the Texas Gulf Coast shifted its paradigm of rezoning. Even though half of the Katy Independent School District (Katy ISD) was affected, it achieved a genuine ownership for boundary changes that would affect more than 11,500 students at five schools. Katy ISD accomplished this by seeking…

  1. The atmospheric boundary layer

    SciTech Connect

    Garratt, J.R.

    1992-01-01

    This book is aimed at researchers in the atmospheric and associated sciences who require a moderately advanced text on the Atmospheric Boundary Layer (ABL) in which the many links between turbulence, air-surface transfer, boundary-layer structure and dynamics, and numerical modeling are discussed and elaborated upon. Chapter 1 serves as an introduction, with Chapters 2 and 3 dealing with the development of mean and turbulence equations, and the many scaling laws and theories that are the cornerstone of any serious ABL treatment. Modelling of the ABL is crucially dependent for its realism on the surface boundary conditions, and Chapters 4 and 5 deal with aerodynamic and energy considerations, with attention to both dry and wet land surfaces and the sea. The structure of the clear-sky, thermally stratified ABL is treated in Chapter 6, including the convective and stable cases over homogeneous land, the marine ABL and the internal boundary layer at the coastline. Chapter 7 then extends the discussion to the cloudy ABL. This is seen as particularly relevant since the extensive stratocumulus regions over the sub-tropical oceans and stratus regions over the Arctic are now identified as key players in the climate system. Finally, Chapters 8 and 9 bring much of the book's material together in a discussion of appropriate ABL and surface parameterization schemes for the general circulation models of the atmosphere that are being used for climate simulation.

  2. 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

  3. 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

  4. A Kernel-free Boundary Integral Method for Elliptic Boundary Value Problems ⋆

    PubMed Central

    Ying, Wenjun; Henriquez, Craig S.

    2013-01-01

    This paper presents a class of kernel-free boundary integral (KFBI) methods for general elliptic boundary value problems (BVPs). The boundary integral equations reformulated from the BVPs are solved iteratively with the GMRES method. During the iteration, the boundary and volume integrals involving Green's functions are approximated by structured grid-based numerical solutions, which avoids the need to know the analytical expressions of Green's functions. The KFBI method assumes that the larger regular domain, which embeds the original complex domain, can be easily partitioned into a hierarchy of structured grids so that fast elliptic solvers such as the fast Fourier transform (FFT) based Poisson/Helmholtz solvers or those based on geometric multigrid iterations are applicable. The structured grid-based solutions are obtained with standard finite difference method (FDM) or finite element method (FEM), where the right hand side of the resulting linear system is appropriately modified at irregular grid nodes to recover the formal accuracy of the underlying numerical scheme. Numerical results demonstrating the efficiency and accuracy of the KFBI methods are presented. It is observed that the number of GM-RES iterations used by the method for solving isotropic and moderately anisotropic BVPs is independent of the sizes of the grids that are employed to approximate the boundary and volume integrals. With the standard second-order FEMs and FDMs, the KFBI method shows a second-order convergence rate in accuracy for all of the tested Dirichlet/Neumann BVPs when the anisotropy of the diffusion tensor is not too strong. PMID:23519600

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. A compressible boundary layer algorithm for use with SINDA '85

    NASA Technical Reports Server (NTRS)

    Sakowski, Barbara; Darling, Douglas; Vandewall, Allan

    1992-01-01

    It is useful to interface a high-speed-flow solution and SINDA to analyze the thermal behavior of systems that include both conduction and high speed flows. When interfacing a high-speed-flow solution to SINDA, it may be necessary to include the viscous effects in the energy equations. Boundary layer effects of interest include heat transfer coefficients (including convection and viscous dissipation) and friction coefficients. To meet this need, a fast, uncoupled, compressible, two-dimensional, boundary layer algorithm was developed that can model flows with and without separation. This algorithm was used as a subroutine with SINDA. Given the core flow properties and the wall heat flux from SINDA, the boundary layer algorithm returns a wall temperature to SINDA and boundary layer algorithm are iterated until they predict the same wall temperature.

  13. 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.

  14. 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 ...

  15. 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 ...

  16. 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.

  17. Receptivity of Supersonic Boundary Layers to Acoustic Disturbances

    NASA Technical Reports Server (NTRS)

    Malik, Mujeeb R.; Balakumar, P.

    2005-01-01

    Boundary layer receptivity to two-dimensional slow and fast acoustic waves is investigated by solving Navier-Stokes equations for Mach 4.5 flow over a flat plate with a finite-thickness leading edge. Higher order spatial and temporal schemes are employed to obtain the solution whereby the flat-plate leading edge region is resolved by providing a sufficiently refined grid. The results show that the instability waves are generated in the leading edge region and that the boundary-layer is much more receptive to slow acoustic waves (by almost a factor of 20) as compared to the fast waves. Hence, this leading-edge receptivity mechanism is expected to be more relevant in the transition process for high Mach number flows. The effect of acoustic wave incidence angle is also studied and it is found that the receptivity of the boundary layer on the windward side (with respect to the acoustic forcing) decreases by more than a factor of 4 when the incidence angle is increased from 0 to 45 deg. However, the receptivity coefficient for the leeward side is found to vary relatively weakly with the incidence angle. The effect of leading-edge thickness is also studied and bluntness is found to stabilize the boundary layer. The relative significance of fast acoustic waves is enhanced in the presence of bluntness.

  18. Boundary transfer matrices and boundary quantum KZ equations

    SciTech Connect

    Vlaar, Bart

    2015-07-15

    A simple relation between inhomogeneous transfer matrices and boundary quantum Knizhnik-Zamolodchikov (KZ) equations is exhibited for quantum integrable systems with reflecting boundary conditions, analogous to an observation by Gaudin for periodic systems. Thus, the boundary quantum KZ equations receive a new motivation. We also derive the commutativity of Sklyanin’s boundary transfer matrices by merely imposing appropriate reflection equations, in particular without using the conditions of crossing symmetry and unitarity of the R-matrix.

  19. Phenomenology of Abnormal Grain Growth in Systems with Nonuniform Grain Boundary Mobility

    NASA Astrophysics Data System (ADS)

    DeCost, Brian L.; Holm, Elizabeth A.

    2016-07-01

    We have investigated the potential for nonuniform grain boundary mobility to act as a persistence mechanism for abnormal grain growth (AGG) using Monte Carlo Potts model simulations. The model system consists of a single initially large candidate grain embedded in a matrix of equiaxed grains, corresponding to the abnormal growth regime before impingement occurs. We assign a mobility advantage to grain boundaries between the candidate grain and a randomly selected subset of the matrix grains. We observe AGG in systems with physically reasonable fractions of fast boundaries; the probability of abnormal growth increases as the density of fast boundaries increases. This abnormal growth occurs by a series of fast, localized growth events that counteract the tendency of abnormally large grains to grow more slowly than the surrounding matrix grains. Resulting abnormal grains are morphologically similar to experimentally observed abnormal grains.

  20. Boundary layer simulator improvement

    NASA Technical Reports Server (NTRS)

    Praharaj, S. C.; Schmitz, C.; Frost, C.; Engel, C. D.; Fuller, C. E.; Bender, R. L.; Pond, J.

    1984-01-01

    High chamber pressure expander cycles proposed for orbit transfer vehicles depend primarily on the heat energy transmitted from the combustion products through the thrust wall chamber wall. The heat transfer to the nozzle wall is affected by such variables as wall roughness, relamarization, and the presence of particles in the flow. Motor performance loss for these nozzles with thick boundary layers is inaccurate using the existing procedure coded BLIMPJ. Modifications and innovations to the code are examined. Updated routines are listed.

  1. Autocatalytic sets and boundaries.

    PubMed

    Hordijk, Wim; Steel, Mike

    Autopoietic systems, chemotons, and autogens are models that aim to explain (the emergence of) life as a functionally closed and self-sustaining system. An essential element in these models is the notion of a boundary containing, maintaining, and being generated by an internal reaction network. The more general concept of collectively autocatalytic sets, formalized as RAF theory, does not explicitly include this notion of a boundary. Here, we argue that (1) the notion of a boundary can also be incorporated in the formal RAF framework, (2) this provides a mechanism for the emergence of higher-level autocatalytic sets, (3) this satisfies a necessary condition for the evolvability of autocatalytic sets, and (4) this enables the RAF framework to formally represent and analyze (at least in part) the other models. We suggest that RAF theory might thus provide a basis for a unifying formal framework for the further development and study of such models. Graphical abstractThe emergence of an autocatalytic (super)set of autocatalytic (sub)sets.

  2. Cell boundary fault detection system

    DOEpatents

    Archer, Charles Jens; Pinnow, Kurt Walter; Ratterman, Joseph D.; Smith, Brian Edward

    2009-05-05

    A method determines a nodal fault along the boundary, or face, of a computing cell. Nodes on adjacent cell boundaries communicate with each other, and the communications are analyzed to determine if a node or connection is faulty.

  3. Paint and Click: Unified Interactions for Image Boundaries

    SciTech Connect

    Summa, B.; Gooch, A. A.; Scorzelli, G.; Pascucci, V.

    2015-06-22

    Image boundaries are a fundamental component of many interactive digital photography techniques, enabling applications such as segmentation, panoramas, and seamless image composition. Interactions for image boundaries often rely on two complementary but separate approaches: editing via painting or clicking constraints. In this work, we provide a novel, unified approach for interactive editing of pairwise image boundaries that combines the ease of painting with the direct control of constraints. Rather than a sequential coupling, this new formulation allows full use of both interactions simultaneously, giving users unprecedented flexibility for fast boundary editing. To enable this new approach, we provide technical advancements. In particular, we detail a reformulation of image boundaries as a problem of finding cycles, expanding and correcting limitations of the previous work. Our new formulation provides boundary solutions for painted regions with performance on par with state-of-the-art specialized, paint-only techniques. In addition, we provide instantaneous exploration of the boundary solution space with user constraints. Finally, we provide examples of common graphics applications impacted by our new approach.

  4. Permeable Boundaries in Organizational Learning

    NASA Astrophysics Data System (ADS)

    Hazy, James K.; Tivnan, Brian F.; Schwandt, David R.

    The nature of the organizational boundary is investigated in the context of organizational learning. Boundary permeability is defined and hypotheses relating it to performance are tested computationally using data from 5,500 artificial organizations. We find that matching boundary permeability to the environment predicts both agent and organization survival.

  5. The influence of boundary layers on supersonic inlet flow unstart induced by mass injection

    NASA Astrophysics Data System (ADS)

    Do, Hyungrok; Im, Seong-Kyun; Mungal, M. Godfrey; Cappelli, Mark A.

    2011-09-01

    A transverse jet is injected into a supersonic model inlet flow to induce unstart. Planar laser Rayleigh scattering from condensed CO2 particles is used to visualize flow dynamics during the unstart process, while in some cases, wall pressure traces are simultaneously recorded. Studies conducted over a range of inlet configurations reveal that the presence of turbulent wall boundary layers strongly affect the unstart dynamics. It is found that relatively thick turbulent boundary layers in asymmetric wall boundary layer conditions prompt the formation of unstart shocks; in symmetric boundary conditions lead to the propagation of pseudo-shocks; and in both cases facilitate fast inlet unstart, when compared with thin, laminar boundary layers. Incident shockwaves and associated reflections are found to affect the speed of pressure disturbances. These disturbances, which induce boundary layer separation, are found to precede the formation of unstart shocks. The results confirm the importance of and need to better understand shock-boundary layer interactions in inlet unstart dynamics.

  6. 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.

  7. 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.

  8. Boundaries and Boundary Marks - Substantive Cultural Heritage of Extensive Importance

    NASA Astrophysics Data System (ADS)

    Waldhaeusl, P.; Koenig, H.; Mansberger, R.

    2015-08-01

    The Austrian Society for surveying and Geoinformation (ASG) has proposed to submit "Boundaries and Boundary Marks" for the UNESCO World Heritage title. It was time that boundaries, borders and limits of all types as well as ownership rights would find the proper attention in the global public. Landmarks symbolize the real property and the associated rights and obligations, in a figurative sense, the property generally and all legal limits. A democratic state of law is impossible at today's population density without a functioning land administration system with surveying and jurisdiction. As monumental World Heritage representatives of the geodetic artwork "Boundaries and Boundary Marks" are specifically proposed: remaining monuments of the original cadastral geodetic network, the first pan-Austrian surveying headquarters in Vienna, and a specific selection of outstanding boundary monuments. Landmarks are monuments to the boundaries which separate rights and obligations, but also connect the neighbors peacefully after written agreement. "And cursed be he who does not respect the boundaries" you wrote already 3000 years ago. Boundaries and Boundary Marks are a real thing; they all belong to the tangible or material heritage of human history. In this context also the intangible heritage is discussed. This refers to oral tradition and expressions, performing arts; social practices, rituals and festive events; as well as to knowledge and practices handling nature and the universe. "Boundaries and Boundary Marks" do not belong to it, but clearly to the material cultural world heritage. "Boundary and Boundary Marks" is proposed to be listed according to the criteria (ii),(iv),(vi).

  9. Space Boundary Tool (SBT)

    SciTech Connect

    Rose, Cody

    2012-07-01

    SBT is an application that automatically calculates thermal zone boundaries suitable for input to the EnergyPlus simulation engine from building element and space geometry defined in IFC. SBT has multiple components. There is a general computational core, a DLL for reading and writing IFC files, and a GUI front end. The GUI also has the capability to create ready-to-simulate IDF files for EnergyPlus. Hardware req: PC; Operating Syst/Version: MSVC++2010; Type of files: source code; Documentation: User Manual (Electronic).

  10. TIGER 2010 Boundaries

    EPA Pesticide Factsheets

    This EnviroAtlas web service supports research and online mapping activities related to EnviroAtlas (https://www.epa.gov/enviroatlas). This web service includes the State and County boundaries from the TIGER shapefiles compiled into a single national coverage for each layer. The TIGER/Line Files are shapefiles and related database files (.dbf) that are an extract of selected geographic and cartographic information from the U.S. Census Bureau's Master Address File / Topologically Integrated Geographic Encoding and Referencing (MAF/TIGER) Database (MTDB).

  11. A classification of ecological boundaries

    USGS Publications Warehouse

    Strayer, D.L.; Power, M.E.; Fagan, W.F.; Pickett, S.T.A.; Belnap, J.

    2003-01-01

    Ecologists use the term boundary to refer to a wide range of real and conceptual structures. Because imprecise terminology may impede the search for general patterns and theories about ecological boundaries, we present a classification of the attributes of ecological boundaries to aid in communication and theory development. Ecological boundaries may differ in their origin and maintenance, their spatial structure, their function, and their temporal dynamics. A classification system based on these attributes should help ecologists determine whether boundaries are truly comparable. This system can be applied when comparing empirical studies, comparing theories, and testing theoretical predictions against empirical results.

  12. Computation of the shock-wave boundary layer interaction with flow separation

    NASA Technical Reports Server (NTRS)

    Ardonceau, P.; Alziary, T.; Aymer, D.

    1980-01-01

    The boundary layer concept is used to describe the flow near the wall. The external flow is approximated by a pressure displacement relationship (tangent wedge in linearized supersonic flow). The boundary layer equations are solved in finite difference form and the question of the presence and unicity of the solution is considered for the direct problem (assumed pressure) or converse problem (assumed displacement thickness, friction ratio). The coupling algorithm presented implicitly processes the downstream boundary condition necessary to correctly define the interacting boundary layer problem. The algorithm uses a Newton linearization technique to provide a fast convergence.

  13. Grain Boundary Energies in Copper.

    NASA Astrophysics Data System (ADS)

    Omar, Ramli

    Available from UMI in association with The British Library. Requires signed TDF. The dependence of grain boundary energy on boundary orientation was studied in copper annealed at 1000 ^circC. Grain boundary orientations and the disorientations across the boundaries were measured. A rotation matrix notation is used to interpret selected area electron channelling patterns observed in a scanning electron microscope. The Herring and Shewmon torque terms were investigated using wire specimens having a "bamboo" structure. The Herring torque terms were determined using the Hess relation. The (110) section of the Sigma 11 gamma-plot (i.e. the variation of grain boundary energy with boundary orientation) was evaluated. In this plot, minima in energies were found at the (311) and (332) mirror planes. Sigma 3 and Sigma9 boundaries were investigated in sheet specimens. The (110) and (111) sections of the Sigma3 gamma -plot were evaluated. In addition to the sharp cusps occurring at the Sigma3 {111} planes, the further shallower cusps occur at the incoherent Sigma 3 boundaries with the interfacial planes approximately parallel to {322} in one crystal and {11.44} in the other crystal. Flat and curved Sigma9 boundaries were investigated. The break up of Sigma9 boundaries into two Sigma3 boundaries and the relation between the Sigma3 and Sigma 9 gamma-plots was also examined. The (110) section of the Sigma9 gamma-plot was constructed.

  14. 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.

  15. Turbulent boundary layer heat

    NASA Astrophysics Data System (ADS)

    Finson, M. L.; Clarke, A. S.; Wu, P. K. S.

    1981-01-01

    A Reynolds stress model for turbulent boundary layers is used to study surface roughness effects on skin friction and heat transfer. The issues of primary interest are the influence of roughness character (element shape and spacing) and the nature of roughness effects at high Mach numbers. Computations based on the model compare satisfactorily with measurements from experiments involving variations in roughness character, in low speed and modestly supersonic conditions. The more limited data base at hypersonic Mach numbers is also examined with reasonable success, although no quantitative explanation is offered for the reduction of heat transfer with increasing roughness observed by Holden at Me -9.4. The present calculations indicate that the mean velocity is approximately uniform over much of the height range below the tops of the elements, y less than or equal to k. With this constant (roughness velocity,) it is simple to estimate the form drag on the elements. This roughness velocity has been investigated by systematically exercising the present model over ranges of potential parameters. The roughness velocity is found to be primarily a function of the projected element frontal area per unit surface area, thus providing a new and simple method for predicting roughness character effects. The model further suggests that increased boundary layer temperatures should be generated by roughness at high edge Mach numbers, which would tend to reduce skin friction and heat transfer, perhaps below smooth wall levels.

  16. 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.

  17. 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.

  18. 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…

  19. 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.

  20. 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.

  1. Boundary layer elasto-optic switching in ferroelectric liquid crystals

    NASA Technical Reports Server (NTRS)

    Parmar, D. S.

    1992-01-01

    The first experimental observation of a change in the director azimuthal angle due to applied shear stress is reported in a sample configuration involving a liquid-crystal-coated top surface exposed directly to gas flow. The electrooptic response caused by the shear stress is large, fast, and reversible. These findings are relevant to the use of liquid crystals in boundary layer investigations on wind tunnel models.

  2. On the Boundary Condition Between Two Multiplying Media

    DOE R&D Accomplishments Database

    Friedman, F. L.; Wigner, E. P.

    1944-04-19

    The transition region between two parts of a pile which have different compositions is investigated. In the case where the moderator is the same in both parts of the pile, it is found that the diffusion constant times thermal neutron density plus diffusion constant times fast neutron density satisfies the usual pile equations everywhere, right to the boundary. More complicated formulae apply in a more general case.

  3. 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.

  4. Boundary layer transition studies

    NASA Technical Reports Server (NTRS)

    Watmuff, Jonathan H.

    1995-01-01

    A small-scale wind tunnel previously used for turbulent boundary layer experiments was modified for two sets of boundary layer transition studies. The first study concerns a laminar separation/turbulent reattachment. The pressure gradient and unit Reynolds number are the same as the fully turbulent flow of Spalart and Watmuff. Without the trip wire, a laminar layer asymptotes to a Falkner & Skan similarity solution in the FPG. Application of the APG causes the layer to separate and a highly turbulent and approximately 2D mean flow reattachment occurs downstream. In an effort to gain some physical insight into the flow processes a small impulsive disturbance was introduced at the C(sub p) minimum. The facility is totally automated and phase-averaged data are measured on a point-by-point basis using unprecedently large grids. The evolution of the disturbance has been tracked all the way into the reattachment region and beyond into the fully turbulent boundary layer. At first, the amplitude decays exponentially with streamwise distance in the APG region, where the layer remains attached, i.e. the layer is viscously stable. After separation, the rate of decay slows, and a point of minimum amplitude is reached where the contours of the wave packet exhibit dispersive characteristics. From this point, exponential growth of the amplitude of the disturbance is observed in the detached shear layer, i.e. the dominant instability mechanism is inviscid. A group of large-scale 3D vortex loops emerges in the vicinity of the reattachment. Remarkably, the second loop retains its identify far downstream in the turbulent boundary layer. The results provide a level of detail usually associated with CFD. Substantial modifications were made to the facility for the second study concerning disturbances generated by Suction Holes for laminar flow Control (LFC). The test section incorporates suction through interchangeable porous test surfaces. Detailed studies have been made using isolated

  5. Boundary layer transition studies

    NASA Astrophysics Data System (ADS)

    Watmuff, Jonathan H.

    1995-02-01

    A small-scale wind tunnel previously used for turbulent boundary layer experiments was modified for two sets of boundary layer transition studies. The first study concerns a laminar separation/turbulent reattachment. The pressure gradient and unit Reynolds number are the same as the fully turbulent flow of Spalart and Watmuff. Without the trip wire, a laminar layer asymptotes to a Falkner & Skan similarity solution in the FPG. Application of the APG causes the layer to separate and a highly turbulent and approximately 2D mean flow reattachment occurs downstream. In an effort to gain some physical insight into the flow processes a small impulsive disturbance was introduced at the C(sub p) minimum. The facility is totally automated and phase-averaged data are measured on a point-by-point basis using unprecedently large grids. The evolution of the disturbance has been tracked all the way into the reattachment region and beyond into the fully turbulent boundary layer. At first, the amplitude decays exponentially with streamwise distance in the APG region, where the layer remains attached, i.e. the layer is viscously stable. After separation, the rate of decay slows, and a point of minimum amplitude is reached where the contours of the wave packet exhibit dispersive characteristics. From this point, exponential growth of the amplitude of the disturbance is observed in the detached shear layer, i.e. the dominant instability mechanism is inviscid. A group of large-scale 3D vortex loops emerges in the vicinity of the reattachment. Remarkably, the second loop retains its identify far downstream in the turbulent boundary layer. The results provide a level of detail usually associated with CFD. Substantial modifications were made to the facility for the second study concerning disturbances generated by Suction Holes for laminar flow Control (LFC). The test section incorporates suction through interchangeable porous test surfaces. Detailed studies have been made using isolated

  6. Seamless elastic boundaries for atomistic calculations

    NASA Astrophysics Data System (ADS)

    Pastewka, Lars; Sharp, Tristan A.; Robbins, Mark O.

    2012-08-01

    Modeling interfacial phenomena often requires both a detailed atomistic description of surface interactions and accurate calculations of long-range deformations in the substrate. The latter can be efficiently obtained using an elastic Green's function if substrate deformations are small. We present a general formulation for rapidly computing the Green's function for a planar surface given the interatomic interactions, and then coupling the Green's function to explicit atoms. The approach is fast, avoids ghost forces, and is not limited to nearest-neighbor interactions. The full system comprising explicit interfacial atoms and an elastic substrate is described by a single Hamiltonian and interactions in the substrate are treated exactly up to harmonic order. This concurrent multiscale coupling provides simple, seamless elastic boundary conditions for atomistic simulations where near-surface deformations occur, such as nanoindentation, contact, friction, or fracture. Applications to surface relaxation and contact are used to test and illustrate the approach.

  7. 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.

  8. Modeling the urban boundary layer

    NASA Technical Reports Server (NTRS)

    Bergstrom, R. W., Jr.

    1976-01-01

    A summary and evaluation is given of the Workshop on Modeling the Urban Boundary Layer; held in Las Vegas on May 5, 1975. Edited summaries from each of the session chairpersons are also given. The sessions were: (1) formulation and solution techniques, (2) K-theory versus higher order closure, (3) surface heat and moisture balance, (4) initialization and boundary problems, (5) nocturnal boundary layer, and (6) verification of models.

  9. Fast Galerkin BEM for 3D Potential Theory

    SciTech Connect

    Nintcheu Fata, Sylvain

    2008-01-01

    This paper is concerned with the development of a fast spectral method for solving direct and indirect boundary integral equations in 3D-potential theory. Based on a Galerkin approximation and the Fast Fourier Transform, the proposed method is a generalization of the precorrected-FFT technique to handle not only single-layer potentials but also double-layer potentials and higher-order basis functions. Numerical examples utilizing piecewise linear shape functions are presented to illustrate the performance of the method.

  10. 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.

  11. Symbolic Boundary Work in Schools: Demarcating and Denying Ethnic Boundaries

    ERIC Educational Resources Information Center

    Tabib-Calif, Yosepha; Lomsky-Feder, Edna

    2014-01-01

    This article examines the symbolic boundary work that is carried out at a school whose student population is heterogeneous in terms of ethnicity and class. Based on ethnography, the article demonstrates how the school's staff seeks to neutralize ethnic boundaries and their accompanying discourse, while the pupils try to bring ethnic…

  12. "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…

  13. 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.

  14. 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.

  15. 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.

  16. 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?

  17. 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.

  18. 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.

  19. Boundary-Layer & health

    NASA Astrophysics Data System (ADS)

    Costigliola, V.

    2010-09-01

    It has long been known that specific atmospheric processes, such as weather and longer-term climatic fluctuations, affect human health. The biometeorological literature refers to this relationship as meteorotropism, defined as a change in an organism that is correlated with a change in atmospheric conditions. Plenty of (patho)physiological functions are affected by those conditions - like the respiratory diseases - and currently it is difficult to put any limits for pathologies developed in reply. Nowadays the importance of atmospheric boundary layer and health is increasingly recognised. A number of epidemiologic studies have reported associations between ambient concentrations of air pollution, specifically particulate pollution, and adverse health effects, even at the relatively low concentrations of pollution found. Since 1995 there have been over twenty-one studies from four continents that have explicitly examined the association between ambient air pollutant mixes and daily mortality. Statistically significant and positive associations have been reported in data from various locations around the world, all with varying air pollutant concentrations, weather conditions, population characteristics and public health policies. Particular role has been given to atmospheric boundary layer processes, the impact of which for specific patient-cohort is, however, not well understood till now. Assessing and monitoring air quality are thus fundamental to improve Europe's welfare. One of current projects run by the "European Medical Association" - PASODOBLE will develop and demonstrate user-driven downstream information services for the regional and local air quality sectors by combining space-based and in-situ data with models in 4 thematic service lines: - Health community support for hospitals, pharmacies, doctors and people at risk - Public information for regions, cities, tourist industry and sporting event organizers - Compliance monitoring support on particulate

  20. Eddies along western boundaries

    NASA Astrophysics Data System (ADS)

    Arruda, Wilton Zumpichiatti

    The Ulleung eddy owes its existence to beta and nonlinearities . A nonlinear theory for the Ulleung Warm Eddy (UWE) in the Japan/East Sea is proposed. Using the nonlinear reduced gravity (shallow water) equations, it is shown analytically and numerically that the eddy is established in order to balance the northward momentum flux exerted by the separating western boundary current (WBC). In this scenario the presence of beta produces a southward (eddy) force balancing the northward momentum flux of the separating East Korea Warm Current. In contrast to the familiar idea attributing the formation of eddies to instabilities (i.e., the breakdown of a known steady solution), the UWE is an integral part of the steady stable solution. On an f-plane no eddy is produced. To balance the northward momentum force imparted by the nonlinear WBC the f-plane system moves offshore producing a southward Coriolis force. We also found that the observed UWE scale agrees with the analytical and numerical estimates. The Mindanao and Halmahera eddies are due to the bending of their parent currents, nonlinearities and beta. Starting with the simple case of a northward (southward) WBC flowing along a concave solid boundary with a sharp corner on an beta-plane, it is shown that an anticyclonic (cyclonic) eddy is established to balance the upstream momentum flux. (On an f-plane no eddy is established because a pressure force which balances the WBC momentum flux is generated.) With the aid of the above analysis we then examine the collision of two opposing WBCs on a beta-plane. It is shown that this problem can be conceptually reduced to the above problem of two WBCs turning in a solid corner on a beta-plane where the streamline separating the two colliding currents acts like a "zonal wall." We show that an eddy is established (to balance the momentum flux of the respective WBC) on each side of the dividing streamline. Based on the collision problem, an explanation for the Mindanao and

  1. Boundary effects in entanglement entropy

    NASA Astrophysics Data System (ADS)

    Berthiere, Clément; Solodukhin, Sergey N.

    2016-09-01

    We present a number of explicit calculations of Renyi and entanglement entropies in situations where the entangling surface intersects the boundary of d-dimensional Minkowski spacetime. When the boundary is a single plane we compute the contribution to the entropy due to this intersection, first in the case of the Neumann and Dirichlet boundary conditions, and then in the case of a generic Robin type boundary condition. The flow in the boundary coupling between the Neumann and Dirichlet phases is analyzed in arbitrary dimension d and is shown to be monotonic, the peculiarity of d = 3 case is noted. We argue that the translational symmetry along the entangling surface is broken due the presence of the boundary which reveals that the entanglement is not homogeneous. In order to characterize this quantitatively, we introduce a density of entanglement entropy and compute it explicitly. This quantity clearly indicates that the entanglement is maximal near the boundary. We then consider the situation where the boundary is composed of two parallel planes at a finite separation and compute the entanglement entropy as well as its density in this case. The complete contribution to entanglement entropy due to the boundaries is shown not to depend on the distance between the planes and is simply twice the entropy in the case of single plane boundary. Additionally, we find how the area law, the part in the entropy proportional to the area of entire entangling surface, depends on the size of the separation between the two boundaries. The latter is shown to appear in the UV finite part of the entropy.

  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. Switching moving boundary models for two-phase flow evaporators and condensers

    NASA Astrophysics Data System (ADS)

    Bonilla, Javier; Dormido, Sebastián; Cellier, François E.

    2015-03-01

    The moving boundary method is an appealing approach for the design, testing and validation of advanced control schemes for evaporators and condensers. When it comes to advanced control strategies, not only accurate but fast dynamic models are required. Moving boundary models are fast low-order dynamic models, and they can describe the dynamic behavior with high accuracy. This paper presents a mathematical formulation based on physical principles for two-phase flow moving boundary evaporator and condenser models which support dynamic switching between all possible flow configurations. The models were implemented in a library using the equation-based object-oriented Modelica language. Several integrity tests in steady-state and transient predictions together with stability tests verified the models. Experimental data from a direct steam generation parabolic-trough solar thermal power plant is used to validate and compare the developed moving boundary models against finite volume models.

  5. Expansive Learning across Workplace Boundaries

    ERIC Educational Resources Information Center

    Kerosuo, Hannele; Toiviainen, Hanna

    2011-01-01

    The article analyses a collaborative effort of learning across workplace boundaries in a regional learning network of South Savo, Finland. The focus is on the "Forum of In-house Development" in the network. Our objective is to highlight a dialectical approach to boundaries that draws from the ideas of cultural-historical activity theory.…

  6. Cell boundary fault detection system

    DOEpatents

    Archer, Charles Jens; Pinnow, Kurt Walter; Ratterman, Joseph D.; Smith, Brian Edward

    2011-04-19

    An apparatus and program product determine a nodal fault along the boundary, or face, of a computing cell. Nodes on adjacent cell boundaries communicate with each other, and the communications are analyzed to determine if a node or connection is faulty.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. The biomechanics of fast bowling in men's cricket: a review.

    PubMed

    Bartlett, R M; Stockill, N P; Elliott, B C; Burnett, A F

    1996-10-01

    This review concentrates on synthesizing and analysing the biomechanical research which has been carried out on fast bowling in men's cricket. Specifically, it relates to those elements of the bowling technique which contribute towards a fast ball release, the aerodynamics and technique of swing bowling, and the association between fast bowling and lower back injury. With regard to bowling technique, no firm conclusions are drawn on the relationships between elements of the fast bowling technique and ball release speed. Recommendations for future research in this area include intra-player studies to establish the bowler-specific factors which contribute to fast ball release and features of body segment dynamics. There is general agreement that the phenomenon of differential boundary layer separation is the reason for normal and reverse cricket ball swing. Systematic research to establish the essential aspects of the bowling technique which contribute to successful swing bowling is recommended, along with studies of the behaviour of the ball in games to ascertain the effects of ball asymmetries on ball swing. There is sufficient evidence in the literature to establish a strong link between injury to the lower back and the use of the mixed technique. Recommendations are made for screening and intervention to reduce the use of the mixed technique, and for research into other aspects of injury. Fundamental research to develop biomechanical models of the lower back in fast bowling is strongly recommended.

  18. Dimension of fractal basin boundaries

    SciTech Connect

    Park, B.S.

    1988-01-01

    In many dynamical systems, multiple attractors coexist for certain parameter ranges. The set of initial conditions that asymptotically approach each attractor is its basin of attraction. These basins can be intertwined on arbitrary small scales. Basin boundary can be either smooth or fractal. Dynamical systems that have fractal basin boundary show final state sensitivity of the initial conditions. A measure of this sensitivity (uncertainty exponent {alpha}) is related to the dimension of the basin boundary d = D - {alpha}, where D is the dimension of the phase space and d is the dimension of the basin boundary. At metamorphosis values of the parameter, there might happen a conversion from smooth to fractal basin boundary (smooth-fractal metamorphosis) or a conversion from fractal to another fractal basin boundary characteristically different from the previous fractal one (fractal-fractal metamorphosis). The dimension changes continuously with the parameter except at the metamorphosis values where the dimension of the basin boundary jumps discontinuously. We chose the Henon map and the forced damped pendulum to investigate this. Scaling of the basin volumes near the metamorphosis values of the parameter is also being studied for the Henon map. Observations are explained analytically by using low dimensional model map.

  19. Freddi: Fast Rise Exponential Decay accretion Disk model Implementation

    NASA Astrophysics Data System (ADS)

    Malanchev, K. L.; Lipunova, G. V.

    2016-10-01

    Freddi (Fast Rise Exponential Decay: accretion Disk model Implementation) solves 1-D evolution equations of the Shakura-Sunyaev accretion disk. It simulates fast rise exponential decay (FRED) light curves of low mass X-ray binaries (LMXBs). The basic equation of the viscous evolution relates the surface density and viscous stresses and is of diffusion type; evolution of the accretion rate can be found on solving the equation. The distribution of viscous stresses defines the emission from the source. The standard model for the accretion disk is implied; the inner boundary of the disk is at the ISCO or can be explicitely set. The boundary conditions in the disk are the zero stress at the inner boundary and the zero accretion rate at the outer boundary. The conditions are suitable during the outbursts in X-ray binary transients with black holes. In a binary system, the accretion disk is radially confined. In Freddi, the outer radius of the disk can be set explicitely or calculated as the position of the tidal truncation radius.

  20. 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.

  1. 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.

  2. When do support vector machines work fast?

    SciTech Connect

    Steinwart, I.; Scovel, James C.

    2004-01-01

    The authors establish learning rates to the Bayes risk for support vector machines (SVM's) with hinge loss. Since a theorem of Devroyte states that no learning algorithm can learn with a uniform rate to the Bayes risk for all probability distributions they have to restrict the class of considered distributions: in order to obtain fast rates they assume a noise condition recently proposed by Tsybakov and an approximation condition in terms of the distribution and the reproducing kernel Hilbert space used by the SVM. for Gaussian RBF kernels with varying widths they propose a geometric noise assumption on the distribution which ensures the approximation condition. This geometric assumption is not in terms of smoothness but describes the concentration of the marginal distribution near the decision boundary. In particular they are able to describe nontrivial classes of distributions for which SVM's using a Gaussian kernel can learn with almost linear rate.

  3. Brain response to prosodic boundary cues depends on boundary position

    PubMed Central

    Holzgrefe, Julia; Wellmann, Caroline; Petrone, Caterina; Truckenbrodt, Hubert; Höhle, Barbara; Wartenburger, Isabell

    2013-01-01

    Prosodic information is crucial for spoken language comprehension and especially for syntactic parsing, because prosodic cues guide the hearer's syntactic analysis. The time course and mechanisms of this interplay of prosody and syntax are not yet well-understood. In particular, there is an ongoing debate whether local prosodic cues are taken into account automatically or whether they are processed in relation to the global prosodic context in which they appear. The present study explores whether the perception of a prosodic boundary is affected by its position within an utterance. In an event-related potential (ERP) study we tested if the brain response evoked by the prosodic boundary differs when the boundary occurs early in a list of three names connected by conjunctions (i.e., after the first name) as compared to later in the utterance (i.e., after the second name). A closure positive shift (CPS)—marking the processing of a prosodic phrase boundary—was elicited for stimuli with a late boundary, but not for stimuli with an early boundary. This result is further evidence for an immediate integration of prosodic information into the parsing of an utterance. In addition, it shows that the processing of prosodic boundary cues depends on the previously processed information from the preceding prosodic context. PMID:23882234

  4. 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

  5. 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…

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Boundary Layer Control on Airfoils.

    ERIC Educational Resources Information Center

    Gerhab, George; Eastlake, Charles

    1991-01-01

    A phenomena, boundary layer control (BLC), produced when visualizing the fluidlike flow of air is described. The use of BLC in modifying aerodynamic characteristics of airfoils, race cars, and boats is discussed. (KR)

  15. The plasma sheet boundary layer

    NASA Technical Reports Server (NTRS)

    Eastman, T. E.; Frank, L. A.; Peterson, W. K.; Lennartsson, W.

    1984-01-01

    A spatially distinct, temporally variable, transition region between the magnetotail lobes and the central plasma sheet designated the plasma sheet boundary layer has been identified from a survey of particle spectra and three-dimensional distributions as sampled by the ISEE 1 LEPEDEA. The instrumentation and data presentation are described, and the signatures of the magnetotail plasma regimes are presented and discussed for the central plasma sheet and lobe and the plasma sheet boundary layer. Comparisons of plasma parameters and distribution fucntions are made and the evolution of ion velocity distributions within the plasma sheet boundary layer is discussed. The spatial distribution of the plasma sheet boundary layer is considered and ion composition measurements are presented.

  16. Very, Very Fast Wetting

    NASA Technical Reports Server (NTRS)

    Jacqmin, David; Lee, Chi-Ming (Technical Monitor); Salzman, Jack (Technical Monitor)

    2001-01-01

    Just after formation, optical fibers are wetted stably with acrylate at capillary numbers routinely exceeding 1000. It is hypothesized that this is possible because of dissolution of air into the liquid coating. A lubrication/boundary integral analysis that includes gas diffusion and solubility is developed. It is applied using conservatively estimated solubility and diffusivity coefficients and solutions are found that are consistent with industry practice and with the hypothesis. The results also agree with the claim of Deneka, Kar & Mensah (1988) that the use of high solubility gases to bathe a wetting line allows significantly greater wetting speeds. The solutions indicate a maximum speed of wetting which increases with gas solubility and with reduction in wetting-channel diameter.

  17. Receptivity of Hypersonic Boundary Layers to Acoustic and Vortical Disturbances

    NASA Technical Reports Server (NTRS)

    Balakamar, P.; Kegerise, Michael A.

    2011-01-01

    Boundary layer receptivity to two-dimensional acoustic disturbances at different incidence angles and to vortical disturbances is investigated by solving the Navier-Stokes equations for Mach 6 flow over a 7deg half-angle sharp-tipped wedge and a cone. Higher order spatial and temporal schemes are employed to obtain the solution. The results show that the instability waves are generated in the leading edge region and that the boundary layer is much more receptive to slow acoustic waves as compared to the fast waves. It is found that the receptivity of the boundary layer on the windward side (with respect to the acoustic forcing) decreases when the incidence angle is increased from 0 to 30 degrees. However, the receptivity coefficient for the leeward side is found to vary relatively weakly with the incidence angle. The maximum receptivity is obtained when the wave incident angle is about 20 degrees. Vortical disturbances also generate unstable second modes, however the receptivity coefficients are smaller than that for the acoustic waves. Vortical disturbances first generate the fast acoustic modes and they switch to the slow mode near the continuous spectrum.

  18. Changing the Structure Boundary Geometry

    SciTech Connect

    Karasev, Viktor; Dzlieva, Elena; Ivanov, Artyom

    2008-09-07

    Analysis of previously obtained results shows that hexagonal crystal lattice is the dominant type of ordering, in particular, in striated glow discharges. We explore the possibility for changing the dust distribution in horizontal cross sections of relatively highly ordered structures in a glow-discharge. Presuming that boundary geometry can affect dust distribution, we used cylindrical coolers held at 0 deg. C and placed against a striation containing a structure, to change the geometry of its outer boundary. By varying the number of coolers, their positions, and their separations from the tube wall, azimuthally asymmetric thermophoretic forces can be used to form polygonal boundaries and vary the angles between their segments (in a horizontal cross section). The corner in the structure's boundary of 60 deg. stimulates formation of hexagonal cells. The structure between the supported parallel boundaries is also characterized by stable hexagonal ordering. We found that a single linear boundary segment does not give rise to any sizable domain, but generates a lattice extending from the boundary (without edge defects). A square lattice can be formed by setting the angle equal to 90 deg. . However, angles of 45 deg. and 135 deg. turned out easier to form. Square lattice was created by forming a near-135 deg. corner with four coolers. It was noted that no grain ordering is observed in the region adjacent to corners of angles smaller than 30 deg. , which do not promote ordering into cells of any shape. Thus, manipulation of a structure boundary can be used to change dust distribution, create structures free of the ubiquitous edge defects that destroy orientation order, and probably change the crystal lattice type.

  19. Free boundary problems in biology.

    PubMed

    Friedman, Avner

    2015-09-13

    In this paper, I review several free boundary problems that arise in the mathematical modelling of biological processes. The biological topics are quite diverse: cancer, wound healing, biofilms, granulomas and atherosclerosis. For each of these topics, I describe the biological background and the mathematical model, and then proceed to state mathematical results, including existence and uniqueness theorems, stability and asymptotic limits, and the behaviour of the free boundary. I also suggest, for each of the topics, open mathematical problems.

  20. Removing Boundary Layer by Suction

    NASA Technical Reports Server (NTRS)

    Ackeret, J

    1927-01-01

    Through the utilization of the "Magnus effect" on the Flettner rotor ship, the attention of the public has been directed to the underlying physical principle. It has been found that the Prandtl boundary-layer theory furnishes a satisfactory explanation of the observed phenomena. The present article deals with the prevention of this separation or detachment of the flow by drawing the boundary layer into the inside of a body through a slot or slots in its surface.

  1. Boundary Condition for Modeling Semiconductor Nanostructures

    NASA Technical Reports Server (NTRS)

    Lee, Seungwon; Oyafuso, Fabiano; von Allmen, Paul; Klimeck, Gerhard

    2006-01-01

    A recently proposed boundary condition for atomistic computational modeling of semiconductor nanostructures (particularly, quantum dots) is an improved alternative to two prior such boundary conditions. As explained, this boundary condition helps to reduce the amount of computation while maintaining accuracy.

  2. Grain-boundary migration in KCl bicrystals

    NASA Technical Reports Server (NTRS)

    Gibbon, C. F.

    1968-01-01

    Boundary migration in melt-grown bicrystals of KCl containing pure twist boundaries was investigated. The experiments involve the use of bicrystal specimens in the shape of right-triangular prisms with the boundary parallel to one side.

  3. 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)

  4. 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)

  5. 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.

  6. 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.

  7. 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.

  8. Redefining the Boundaries of Interplanetary Coronal Mass Ejections from Observations at the Ecliptic Plane

    NASA Astrophysics Data System (ADS)

    Cid, C.; Palacios, J.; Saiz, E.; Guerrero, A.

    2016-09-01

    On 2015 January 6-7, an interplanetary coronal mass ejection (ICME) was observed at L1. This event, which can be associated with a weak and slow coronal mass ejection, allows us to discuss the differences between the boundaries of the magnetic cloud and the compositional boundaries. A fast stream from a solar coronal hole surrounding this ICME offers a unique opportunity to check the boundaries’ process definition and to explain differences between them. Using Wind and ACE data, we perform a complementary analysis involving compositional, magnetic, and kinematic observations providing relevant information regarding the evolution of the ICME as travelling away from the Sun. We propose erosion, at least at the front boundary of the ICME, as the main reason for the difference between the boundaries, and compositional signatures as the most precise diagnostic tool for the boundaries of ICMEs.

  9. Tidal Boundary Conditions in SEAWAT

    USGS Publications Warehouse

    Mulligan, Ann E.; Langevin, Christian; Post, Vincent E.A.

    2011-01-01

    SEAWAT, a U.S. Geological Survey groundwater flow and transport code, is increasingly used to model the effects of tidal motion on coastal aquifers. Different options are available to simulate tidal boundaries but no guidelines exist nor have comparisons been made to identify the most effective approach. We test seven methods to simulate a sloping beach and a tidal flat. The ocean is represented in one of the three ways: directly using a high hydraulic conductivity (high-K) zone and indirect simulation via specified head boundaries using either the General Head Boundary (GHB) or the new Periodic Boundary Condition (PBC) package. All beach models simulate similar water fluxes across the upland boundary and across the sediment-water interface although the ratio of intertidal to subtidal flow is different at low tide. Simulating a seepage face results in larger intertidal fluxes and influences near-shore heads and salinity. Major differences in flow occur in the tidal flat simulations. Because SEAWAT does not simulate unsaturated flow the water table only rises via flow through the saturated zone. This results in delayed propagation of the rising tidal signal inland. Inundation of the tidal flat is delayed as is flow into the aquifer across the flat. This is severe in the high-K and PBC models but mild in the GHB models. Results indicate that any of the tidal boundary options are fine if the ocean-aquifer interface is steep. However, as the slope of that interface decreases, the high-K and PBC approaches perform poorly and the GHB boundary is preferable.

  10. Active Boundary Layer Trip for Supersonic Flows

    NASA Astrophysics Data System (ADS)

    Schloegel, F.; Panigua, G.; Tirtey, S.

    2009-01-01

    The last decade has been full of excitement and success for the hypersonic community thanks to various Scramjet ground tests and launches. These studies have shown promising potentials but the viability to perform commercial flights at Mach 8 is still to be demonstrated. An ideal Scramjet is one which is capable of self- starting over a wide range of angles of attack and Mach number. The Scramjet designer has to ensure that the boundary layer over the inlet ramp is fully turbulent where shocks impact, hence reducing the risks of chocked flow conditions. Most studies have issued the efficiency of roughness trip to trigger the boundary layer transition. At hypersonic speed, heat transfer and drag dramatically increase resulting in skin friction averaging at 40% of the overall drag. This study investigates the possibility of triggering transition using perpendicular air jets on a flat plate place in a hypersonic cross-flow. Experiments were conducted in the von Karman Institute hypersonic blow down wind tunnel H3. This facility is mounted with a Mach 6 contoured nozzles and provides flows with Reynolds number in the range of 10x106/m to 30x106/m. The model consist of a flat plate manufactured with a built -in settling chamber, equipped with a pressure tap and a thermocouple to monitor the jet conditions. A first flat plate was manufactured with a black-coated Plexiglas top, for surface heat transfer measurement using an infrared camera. On the second model, a Upilex sheet equipped with 32 thin film gages was glued, time dependent heat transfer measurements up to 60kHz. The jet injection conditions have been varied and a Mach number of 5.5 kept constant. The flow topology was investigated using fast schlieren techniques and oil flow, in order to gain a better understanding.

  11. 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.

  12. 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

  13. Small-Scale Magnetic Reconnection at Equatorial Coronal Hole Boundaries

    NASA Astrophysics Data System (ADS)

    Lamb, Derek; DeForest, C. E.

    2011-05-01

    Coronal holes have long been known to be the source of the fast solar wind at both high and low latitudes. The equatorial extensions of polar coronal holes have long been assumed to have substantial magnetic reconnection at their boundaries, because they rotate more rigidly than the underlying photosphere. However, evidence for this reconnection has been sparse until very recently. We present some evidence that reconnection due to the evolution of small-scale magnetic fields may be sufficient to drive coronal hole boundary evolution. We hypothesize that a bias in the direction of that reconnection is sufficient to give equatorial coronal holes their rigid rotation. We discuss the prospects for investigating this using FLUX, a reconnection-controlled coronal MHD simulation framework. This work was funded by the NASA SHP-GI program.

  14. Boundary element based multiresolution shape optimisation in electrostatics

    NASA Astrophysics Data System (ADS)

    Bandara, Kosala; Cirak, Fehmi; Of, Günther; Steinbach, Olaf; Zapletal, Jan

    2015-09-01

    We consider the shape optimisation of high-voltage devices subject to electrostatic field equations by combining fast boundary elements with multiresolution subdivision surfaces. The geometry of the domain is described with subdivision surfaces and different resolutions of the same geometry are used for optimisation and analysis. The primal and adjoint problems are discretised with the boundary element method using a sufficiently fine control mesh. For shape optimisation the geometry is updated starting from the coarsest control mesh with increasingly finer control meshes. The multiresolution approach effectively prevents the appearance of non-physical geometry oscillations in the optimised shapes. Moreover, there is no need for mesh regeneration or smoothing during the optimisation due to the absence of a volume mesh. We present several numerical experiments and one industrial application to demonstrate the robustness and versatility of the developed approach.

  15. Immersed Boundary Fractional Step Method

    NASA Astrophysics Data System (ADS)

    Taira, Kunihiko

    2005-11-01

    We present a new formulation of the immersed boundary method for incompressible flow over moving rigid bodies. Like many existing techniques we introduce a set of interpolation points on the surface at which the no-slip boundary condition is satisfied by including a (regularized) force in the momentum equations. By introducing interpolation and regularization operators and grouping pressure and force unknowns together, the discretized Navier-Stokes equations with the immersed boundary method can be formulated with an identical structure to the traditional fractional step method, but with a modified Poisson equation whose unknowns are both the pressure and the boundary force. The method highlights the analogous roles of pressure and boundary forcing as Lagrange multipliers in order to satisfy the divergence free and no-slip constraints, respectively. The overall method is found to be a simple addition to an existing fractional step code and the extended Poisson equation is solved efficiently with the conjugate gradient method. We demonstrate convergence and present results for two-dimensional flows with a variety of moving rigid bodies.

  16. Event boundaries and anaphoric reference.

    PubMed

    Thompson, Alexis N; Radvansky, Gabriel A

    2016-06-01

    The current study explored the finding that parsing a narrative into separate events impairs anaphor resolution. According to the Event Horizon Model, when a narrative event boundary is encountered, a new event model is created. Information associated with the prior event model is removed from working memory. So long as the event model containing the anaphor referent is currently being processed, this information should still be available when there is no narrative event boundary, even if reading has been disrupted by a working-memory-clearing distractor task. In those cases, readers may reactivate their prior event model, and anaphor resolution would not be affected. Alternatively, comprehension may not be as event oriented as this account suggests. Instead, any disruption of the contents of working memory during comprehension, event related or not, may be sufficient to disrupt anaphor resolution. In this case, reading comprehension would be more strongly guided by other, more basic language processing mechanisms and the event structure of the described events would play a more minor role. In the current experiments, participants were given stories to read in which we included, between the anaphor and its referent, either the presence of a narrative event boundary (Experiment 1) or a narrative event boundary along with a working-memory-clearing distractor task (Experiment 2). The results showed that anaphor resolution was affected by narrative event boundaries but not by a working-memory-clearing distractor task. This is interpreted as being consistent with the Event Horizon Model of event cognition.

  17. Free-boundary simulation of ITER hybrid scenario

    NASA Astrophysics Data System (ADS)

    Kim, S. H.; Lister, J. B.; Artaud, J.-F.; Basiuk, V.; Dokouka, V.; Khayrutdinov, R. R.; Lukash, V. E.

    2006-10-01

    A free-boundary plasma evolution code, DINA-CH, and an advanced core transport code, CRONOS, are combined for the simulations of ITER plasma which require both self-consistent magnetic and kinetic computations. DINA-CH calculates the evolution of a free-boundary plasma equilibrium while taking into account the variation of externally induced currents in the full tokamak system. CRONOS directly makes use of it for the computation of heat and particle sources and their transport. Advanced source and physics based transport models in CRONOS have been used for simulations. Diagnostic models are integrated into DINA-CH for increasing the capability of realistic equilibrium and plasma profile control. For the investigation of fast free-boundary features without degrading the computational performance of either code, additional control of the computation time-steps of the source models has been developed. The free-boundary evolution of the ITER hybrid scenario during the flat-top phase is presented as an illustration of this work.

  18. 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.

  19. 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.

  20. 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.