The FEM-R-Matrix Approach: Use of Mixed Finite Element and Gaussian Basis Sets for Electron Molecule Collisions

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Huo, Winifred M.; Langhoff, Stephen R. (Technical Monitor)

1995-01-01

For the calculation of electron molecule collision cross sections R-matrix methods automatically take advantage of the division of configuration space into an inner region (I) bounded by radius tau b, where the scattered electron is within the molecular charge cloud and the system is described by an correlated Configuration Interaction (CI) treatment in close analogy to bound state calculations, and an outer region (II) where the scattered electron moves in the long-range multipole potential of the target and efficient analytic methods can be used for solving the asymptotic Schroedinger equation plus boundary conditions.

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

PubMed Central

Mirkovic, Dragan; Pettitt, B. Montgomery; Johnsson, S. Lennart

2009-01-01

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. PMID:19763233

Multipole expansions and Fock symmetry of the hydrogen atom

NASA Astrophysics Data System (ADS)

Meremianin, A. V.; Rost, J.-M.

2006-10-01

The main difficulty in utilizing the O(4) symmetry of the hydrogen atom in practical calculations is the dependence of the Fock stereographic projection on energy. This is due to the fact that the wavefunctions of the states with different energies are proportional to the hyperspherical harmonics (HSH) corresponding to different points on the hypersphere. Thus, the calculation of the matrix elements reduces to the problem of re-expanding HSH in terms of HSH depending on different points on the hypersphere. We solve this problem by applying the technique of multipole expansions for four-dimensional HSH. As a result, we obtain the multipole expansions whose coefficients are the matrix elements of the boost operator taken between hydrogen wavefunctions (i.e., hydrogen form factors). The explicit expressions for those coefficients are derived. It is shown that the hydrogen matrix elements can be presented as derivatives of an elementary function. Such an operator representation is convenient for the derivation of recurrence relations connecting matrix elements between states corresponding to different values of the quantum numbers n and l.

A field-cancellation algorithm for constructing economical planar permanent magnet (PM) multipoles with large high-quality field apertures

NASA Astrophysics Data System (ADS)

Tatchyn, Roman

1997-05-01

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 bi-planar arrays of 2-fold rotational symmetry(R. Tatchyn, "Planar Permanent Magnet Multipoles: for Particle Accelerator and Storage Ring Applications ," IEEE Trans. Mag. 30, 5050(1994).)(T. Cremer, R. Tatchyn, "Planar Permanent Magnet Multipoles: Measurements and Configurations," in Proceedings of the 1995 Particle Accelerator Conference, IEEE Catalog No. 95CH35843, paper FAQ-20.). These structures, first introduced for Free Electron Laser (FEL) applications(R. Tatchyn, "Selected applications of planar permanent magnet multipoles in FEL insertion device design," NIM A341, 449(1994).), 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. This will enable planar PM multipoles to be employed in a broader range of applications than heretofore possible, in particular as distributed focusing elements installed in insertion device gaps on synchrotron storage rings. This accomplishment is expected to remove the conventional restriction of an insertion device's length to the scale of the local focusing beta, enabling short-period, small-gap undulators to be installed and operated as high-brightness sources on lower-energy storage rings(R. Tatchyn, P. Csonka, A. Toor, "Perspectives on micropole undulators in synchrotron radiation technology," Rev. Sci. Instrum. 60(7), 1796(1989).). Operation as ordinary focusing elements in storage ring magnetic lattices, as well as the performance of other high-quality multipole applications, should also becomes possible with the realization of the proposed structures.

Apparatus for and method of simulating turbulence

DOEpatents

Dimas, Athanassios; Lottati, Isaac; Bernard, Peter; Collins, James; Geiger, James C.

2003-01-01

In accordance with a preferred embodiment of the invention, a novel apparatus for and method of simulating physical processes such as fluid flow is provided. Fluid flow near a boundary or wall of an object is represented by a collection of vortex sheet layers. The layers are composed of a grid or mesh of one or more geometrically shaped space filling elements. In the preferred embodiment, the space filling elements take on a triangular shape. An Eulerian approach is employed for the vortex sheets, where a finite-volume scheme is used on the prismatic grid formed by the vortex sheet layers. A Lagrangian approach is employed for the vortical elements (e.g., vortex tubes or filaments) found in the remainder of the flow domain. To reduce the computational time, a hairpin removal scheme is employed to reduce the number of vortex filaments, and a Fast Multipole Method (FMM), preferably implemented using parallel processing techniques, reduces the computation of the velocity field.

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.

pureS2HAT: S 2HAT-based Pure E/B Harmonic Transforms

NASA Astrophysics Data System (ADS)

Grain, J.; Stompor, R.; Tristram, M.

2011-10-01

The pS2HAT routines allow efficient, parallel calculation of the so-called 'pure' polarized multipoles. The computed multipole coefficients are equal to the standard pseudo-multipoles calculated for the apodized sky maps of the Stokes parameters Q and U subsequently corrected by so-called counterterms. If the applied apodizations fullfill certain boundary conditions, these multipoles correspond to the pure multipoles. Pure multipoles of one type, i.e., either E or B, are ensured not to contain contributions from the other one, at least to within numerical artifacts. They can be therefore further used in the estimation of the sky power spectra via the pseudo power spectrum technique, which has to however correctly account for the applied apodization on the one hand, and the presence of the counterterms, on the other. In addition, the package contains the routines permitting calculation of the spin-weighted apodizations, given an input scalar, i.e., spin-0 window. The former are needed to compute the counterterms. It also provides routines for maps and window manipulations. The routines are written in C and based on the S2HAT library, which is used to perform all required spherical harmonic transforms as well as all inter-processor communication. They are therefore parallelized using MPI and follow the distributed-memory computational model. The data distribution patterns, pixelization choices, conventions etc are all as those assumed/allowed by the S2HAT library.

Earthquake models using rate and state friction and fast multipoles

NASA Astrophysics Data System (ADS)

Tullis, T.

2003-04-01

The most realistic current earthquake models employ laboratory-derived non-linear constitutive laws. These are the rate and state friction laws having both a non-linear viscous or direct effect and an evolution effect in which frictional resistance depends on time of stationary contact and has a memory of past slip velocity that fades with slip. The frictional resistance depends on the log of the slip velocity as well as the log of stationary hold time, and the fading memory involves an approximately exponential decay with slip. Due to the nonlinearly of these laws, analytical earthquake models are not attainable and numerical models are needed. The situation is even more difficult if true dynamic models are sought that deal with inertial forces and slip velocities on the order of 1 m/s as are observed during dynamic earthquake slip. Additional difficulties that exist if the dynamic slip phase of earthquakes is modeled arise from two sources. First, many physical processes might operate during dynamic slip, but they are only poorly understood, the relative importance of the processes is unknown, and the processes are even more nonlinear than those described by the current rate and state laws. Constitutive laws describing such behaviors are still being developed. Second, treatment of inertial forces and the influence that dynamic stresses from elastic waves may have on slip on the fault requires keeping track of the history of slip on remote parts of the fault as far into the past as it takes waves to travel from there. This places even more stringent requirements on computer time. Challenges for numerical modeling of complete earthquake cycles are that both time steps and mesh sizes must be small. Time steps must be milliseconds during dynamic slip, and yet models must represent earthquake cycles 100 years or more in length; methods using adaptive step sizes are essential. Element dimensions need to be on the order of meters, both to approximate continuum behavior adequately and to model microseismicity as well as large earthquakes. In order to model significant sized earthquakes this requires millions of elements. Modeling methods like the boundary element method that involve Green's functions normally require computation times that increase with the number N of elements squared, so using large N becomes impossible. We have adapted the Fast Multipole method to this problem in which the influence of sufficiently remote elements are grouped together and the elements are indexed such that the computations more efficient when run on parallel computers. Compute time varies with N log N rather than N squared. Computer programs are available that use this approach (http://www.servogrid.org/slide/GEM/PARK). Whether the multipole approach can be adapted to dynamic modeling is unclear.

Photoelectric charging of partially sunlit dielectric surfaces in space

NASA Technical Reports Server (NTRS)

De, B. R.; Criswell, D. R.

1977-01-01

Sunlight-shadow effects may substantially alter the charging situation for a dielectric surface. The sunlight-shadow boundary tends to be the site of intense multipole electric fields. Charges on a sunlit dielectric surface have a finite effective mobility. The charge distribution tends to resemble that on a conducting surface. A boundary between a conducting and a dielectric surface may not represent a conductivity discontinuity when this boundary is sunlit; charges may migrate at a nontrivial rate across the boundary. A contracting or expanding sunlit area may experience a supercharging.

A harmonic polynomial cell (HPC) method for 3D Laplace equation with application in marine hydrodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Yan-Lin, E-mail: yanlin.shao@dnvgl.com; Faltinsen, Odd M.

2014-10-01

We propose a new efficient and accurate numerical method based on harmonic polynomials to solve boundary value problems governed by 3D Laplace equation. The computational domain is discretized by overlapping cells. Within each cell, the velocity potential is represented by the linear superposition of a complete set of harmonic polynomials, which are the elementary solutions of Laplace equation. By its definition, the method is named as Harmonic Polynomial Cell (HPC) method. The characteristics of the accuracy and efficiency of the HPC method are demonstrated by studying analytical cases. Comparisons will be made with some other existing boundary element based methods,more » e.g. Quadratic Boundary Element Method (QBEM) and the Fast Multipole Accelerated QBEM (FMA-QBEM) and a fourth order Finite Difference Method (FDM). To demonstrate the applications of the method, it is applied to some studies relevant for marine hydrodynamics. Sloshing in 3D rectangular tanks, a fully-nonlinear numerical wave tank, fully-nonlinear wave focusing on a semi-circular shoal, and the nonlinear wave diffraction of a bottom-mounted cylinder in regular waves are studied. The comparisons with the experimental results and other numerical results are all in satisfactory agreement, indicating that the present HPC method is a promising method in solving potential-flow problems. The underlying procedure of the HPC method could also be useful in other fields than marine hydrodynamics involved with solving Laplace equation.« less

Helicon waves in uniform plasmas. II. High m numbers

NASA Astrophysics Data System (ADS)

Stenzel, R. L.; Urrutia, J. M.

2015-09-01

Helicons are whistler modes with azimuthal wave numbers. They have been studied in solids and plasmas where boundaries play a role. The present work shows that very similar modes exist in unbounded gaseous plasmas. Instead of boundaries, the antenna properties determine the topology of the wave packets. The simplest antenna is a magnetic loop which excites m = 0 or m = 1 helicons depending on whether the dipole moment is aligned parallel or perpendicular to the ambient background magnetic field B0. While these low order helicons have been described by J. M. Urrutia and R. L. Stenzel ["Helicon modes in uniform plasmas. I. Low m modes," Phys. Plasmas 22, 092111 (2015)], the present work focuses on high order modes up to m = 8. These are excited by antenna arrays forming magnetic multipoles. Their wave magnetic field has been measured in space and time in a large and uniform laboratory plasma free of boundary effects. The observed wave topology exhibits m pairs of unique field line spirals which may have inspired the name "helicon" to this mode. All field lines converge into these nested spirals which propagate like corkscrews along B0. The field lines near the axis of helicons are perpendicular to B0 and circularly polarized as in parallel whistlers. Helical antennas couple to these transverse fields but not to the spiral fields of helicons. Using a circular antenna array of phased m = 0 loops, right or left rotating or non-rotating multipole antenna fields are generated. They excite m < 0 and m > 0 modes, showing that the plasma supports both modes equally well. The poor excitation of m < 0 modes is a characteristic of loops with dipole moment across B0. The radiation efficiency of multipole antennas has been found to decrease with m.

Electromagnetic field analysis and modeling of a relative position detection sensor for high speed maglev trains.

PubMed

Xue, Song; He, Ning; Long, Zhiqiang

2012-01-01

The long stator track for high speed maglev trains has a tooth-slot structure. The sensor obtains precise relative position information for the traction system by detecting the long stator tooth-slot structure based on nondestructive detection technology. The magnetic field modeling of the sensor is a typical three-dimensional (3-D) electromagnetic problem with complex boundary conditions, and is studied semi-analytically in this paper. A second-order vector potential (SOVP) is introduced to simplify the vector field problem to a scalar field one, the solution of which can be expressed in terms of series expansions according to Multipole Theory (MT) and the New Equivalent Source (NES) method. The coefficients of the expansions are determined by the least squares method based on the boundary conditions. Then, the solution is compared to the simulation result through Finite Element Analysis (FEA). The comparison results show that the semi-analytical solution agrees approximately with the numerical solution. Finally, based on electromagnetic modeling, a difference coil structure is designed to improve the sensitivity and accuracy of the sensor.

Electromagnetic Field Analysis and Modeling of a Relative Position Detection Sensor for High Speed Maglev Trains

PubMed Central

Xue, Song; He, Ning; Long, Zhiqiang

2012-01-01

The long stator track for high speed maglev trains has a tooth-slot structure. The sensor obtains precise relative position information for the traction system by detecting the long stator tooth-slot structure based on nondestructive detection technology. The magnetic field modeling of the sensor is a typical three-dimensional (3-D) electromagnetic problem with complex boundary conditions, and is studied semi-analytically in this paper. A second-order vector potential (SOVP) is introduced to simplify the vector field problem to a scalar field one, the solution of which can be expressed in terms of series expansions according to Multipole Theory (MT) and the New Equivalent Source (NES) method. The coefficients of the expansions are determined by the least squares method based on the boundary conditions. Then, the solution is compared to the simulation result through Finite Element Analysis (FEA). The comparison results show that the semi-analytical solution agrees approximately with the numerical solution. Finally, based on electromagnetic modeling, a difference coil structure is designed to improve the sensitivity and accuracy of the sensor. PMID:22778652

Magnetic field of longitudinal gradient bend

NASA Astrophysics Data System (ADS)

Aiba, Masamitsu; Böge, Michael; Ehrlichman, Michael; Streun, Andreas

2018-06-01

The longitudinal gradient bend is an effective method for reducing the natural emittance in light sources. It is, however, not a common element. We have analyzed its magnetic field and derived a set of formulae. Based on the derivation, we discuss how to model the longitudinal gradient bend in accelerator codes that are used for designing electron storage rings. Strengths of multipole components can also be evaluated from the formulae, and we investigate the impact of higher order multipole components in a very low emittance lattice.

Flexibly imposing periodicity in kernel independent FMM: A multipole-to-local operator approach

NASA Astrophysics Data System (ADS)

Yan, Wen; Shelley, Michael

2018-02-01

An important but missing component in the application of the kernel independent fast multipole method (KIFMM) is the capability for flexibly and efficiently imposing singly, doubly, and triply periodic boundary conditions. In most popular packages such periodicities are imposed with the hierarchical repetition of periodic boxes, which may give an incorrect answer due to the conditional convergence of some kernel sums. Here we present an efficient method to properly impose periodic boundary conditions using a near-far splitting scheme. The near-field contribution is directly calculated with the KIFMM method, while the far-field contribution is calculated with a multipole-to-local (M2L) operator which is independent of the source and target point distribution. The M2L operator is constructed with the far-field portion of the kernel function to generate the far-field contribution with the downward equivalent source points in KIFMM. This method guarantees the sum of the near-field & far-field converge pointwise to results satisfying periodicity and compatibility conditions. The computational cost of the far-field calculation observes the same O (N) complexity as FMM and is designed to be small by reusing the data computed by KIFMM for the near-field. The far-field calculations require no additional control parameters, and observes the same theoretical error bound as KIFMM. We present accuracy and timing test results for the Laplace kernel in singly periodic domains and the Stokes velocity kernel in doubly and triply periodic domains.

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.

Helicon waves in uniform plasmas. II. High m numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stenzel, R. L.; Urrutia, J. M.

2015-09-15

Helicons are whistler modes with azimuthal wave numbers. They have been studied in solids and plasmas where boundaries play a role. The present work shows that very similar modes exist in unbounded gaseous plasmas. Instead of boundaries, the antenna properties determine the topology of the wave packets. The simplest antenna is a magnetic loop which excites m = 0 or m = 1 helicons depending on whether the dipole moment is aligned parallel or perpendicular to the ambient background magnetic field B{sub 0}. While these low order helicons have been described by J. M. Urrutia and R. L. Stenzel [“Helicon modes in uniform plasmas.more » I. Low m modes,” Phys. Plasmas 22, 092111 (2015)], the present work focuses on high order modes up to m = 8. These are excited by antenna arrays forming magnetic multipoles. Their wave magnetic field has been measured in space and time in a large and uniform laboratory plasma free of boundary effects. The observed wave topology exhibits m pairs of unique field line spirals which may have inspired the name “helicon” to this mode. All field lines converge into these nested spirals which propagate like corkscrews along B{sub 0}. The field lines near the axis of helicons are perpendicular to B{sub 0} and circularly polarized as in parallel whistlers. Helical antennas couple to these transverse fields but not to the spiral fields of helicons. Using a circular antenna array of phased m = 0 loops, right or left rotating or non-rotating multipole antenna fields are generated. They excite m < 0 and m > 0 modes, showing that the plasma supports both modes equally well. The poor excitation of m < 0 modes is a characteristic of loops with dipole moment across B{sub 0}. The radiation efficiency of multipole antennas has been found to decrease with m.« less

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.

The Fast Multipole Method and Fourier Convolution for the Solution of Acoustic Scattering on Regular Volumetric Grids

PubMed Central

Hesford, Andrew J.; Waag, Robert C.

2010-01-01

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased. PMID:20835366

The fast multipole method and Fourier convolution for the solution of acoustic scattering on regular volumetric grids

NASA Astrophysics Data System (ADS)

Hesford, Andrew J.; Waag, Robert C.

2010-10-01

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

The Fast Multipole Method and Fourier Convolution for the Solution of Acoustic Scattering on Regular Volumetric Grids.

PubMed

Hesford, Andrew J; Waag, Robert C

2010-10-20

The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.

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.

An efficient blocking M2L translation for low-frequency fast multipole method in three dimensions

NASA Astrophysics Data System (ADS)

Takahashi, Toru; Shimba, Yuta; Isakari, Hiroshi; Matsumoto, Toshiro

2016-05-01

We propose an efficient scheme to perform the multipole-to-local (M2L) translation in the three-dimensional low-frequency fast multipole method (LFFMM). Our strategy is to combine a group of matrix-vector products associated with M2L translation into a matrix-matrix product in order to diminish the memory traffic. For this purpose, we first developed a grouping method (termed as internal blocking) based on the congruent transformations (rotational and reflectional symmetries) of M2L-translators for each target box in the FMM hierarchy (adaptive octree). Next, we considered another method of grouping (termed as external blocking) that was able to handle M2L translations for multiple target boxes collectively by using the translational invariance of the M2L translation. By combining these internal and external blockings, the M2L translation can be performed efficiently whilst preservingthe numerical accuracy exactly. We assessed the proposed blocking scheme numerically and applied it to the boundary integral equation method to solve electromagnetic scattering problems for perfectly electrical conductor. From the numerical results, it was found that the proposed M2L scheme achieved a few times speedup compared to the non-blocking scheme.

STEM-EELS analysis of multipole surface plasmon modes in symmetry-broken AuAg nanowire dimers

NASA Astrophysics Data System (ADS)

Schubert, Ina; Sigle, Wilfried; van Aken, Peter A.; Trautmann, Christina; Toimil-Molares, Maria Eugenia

2015-03-01

Surface plasmon coupling in nanowires separated by small gaps generates high field enhancements at the position of the gap and is thus of great interest for sensing applications. It is known that the nanowire dimensions and in particular the symmetry of the structures has strong influence on the plasmonic properties of the dimer structure. Here, we report on multipole surface plasmon coupling in symmetry-broken AuAg nanowire dimers. Our dimers, consisting of two nanowires with different lengths and separated by gaps of only 10 to 30 nm, were synthesized by pulsed electrochemical deposition in ion track-etched polymer templates. Electron energy-loss spectroscopy in scanning transmission electron microscopy allows us to resolve up to nine multipole order surface plasmon modes of these dimers spectrally separated from each other. The spectra evidence plasmon coupling between resonances of different multipole order, resulting in the generation of additional plasmonic modes. Since such complex structures require elaborated synthesis techniques, dimer structures with complex composition, morphology and shape are created. We demonstrate that finite element simulations on pure Au dimers can predict the generated resonances in the fabricated structures. The excellent agreement of our experiment on AuAg dimers with finite integration simulations using CST microwave studio manifests great potential to design complex structures for sensing applications.

Quantum interference in laser spectroscopy of highly charged lithiumlike ions

NASA Astrophysics Data System (ADS)

Amaro, Pedro; Loureiro, Ulisses; Safari, Laleh; Fratini, Filippo; Indelicato, Paul; Stöhlker, Thomas; Santos, José Paulo

2018-02-01

We investigate the quantum interference induced shifts between energetically close states in highly charged ions, with the energy structure being observed by laser spectroscopy. In this work, we focus on hyperfine states of lithiumlike heavy-Z isotopes and quantify how much quantum interference changes the observed transition frequencies. The process of photon excitation and subsequent photon decay for the transition 2 s →2 p →2 s is implemented with fully relativistic and full-multipole frameworks, which are relevant for such relativistic atomic systems. We consider the isotopes 79+207Pb and 80+209Bi due to experimental interest, as well as other examples of isotopes with lower Z , namely 56+141Pr and 64+165Ho. We conclude that quantum interference can induce shifts up to 11% of the linewidth in the measurable resonances of the considered isotopes, if interference between resonances is neglected. The inclusion of relativity decreases the cross section by 35%, mainly due to the complete retardation form of the electric dipole multipole. However, the contribution of the next higher multipoles (e.g., magnetic quadrupole) to the cross section is negligible. This makes the contribution of relativity and higher-order multipoles to the quantum interference induced shifts a minor effect, even for heavy-Z elements.

Multipolar response of nonspherical silicon nanoparticles in the visible and near-infrared spectral ranges

NASA Astrophysics Data System (ADS)

Terekhov, Pavel D.; Baryshnikova, Kseniia V.; Artemyev, Yuriy A.; Karabchevsky, Alina; Shalin, Alexander S.; Evlyukhin, Andrey B.

2017-07-01

Spectral multipole resonances of parallelepiped-, pyramid-, and cone-like shaped silicon nanoparticles excited by linearly polarized light waves are theoretically investigated. The numerical finite element method is applied for the calculations of the scattering cross sections as a function of the nanoparticles geometrical parameters. The roles of multipole moments (up to the third order) in the scattering process are analyzed using the semianalytical multipole decomposition approach. The possibility of scattering pattern configuration due to the tuning of the multipole contributions to the total scattered waves is discussed and demonstrated. It is shown that cubic nanoparticles can provide a strong isotropic side scattering with minimization of the scattering in forward and backward directions. In the case of the pyramidal and conical nanoparticles the total suppression of the side scattering can be obtained. It was found that due to the shape factor of the pyramidal and conical nanoparticles their electric toroidal dipole resonance can be excited in the spectral region of the first electric and magnetic dipole resonances. The influence of the incident light directions on the optical response of the pyramidal and conical nanoparticles is discussed. The obtained results provide important information that can be used for the development of nanoantennas with improved functionality due to the directional scattering effects.

Error and Complexity Analysis for a Collocation-Grid-Projection Plus Precorrected-FFT Algorithm for Solving Potential Integral Equations with LaPlace or Helmholtz Kernels

NASA Technical Reports Server (NTRS)

Phillips, J. R.

1996-01-01

In this paper we derive error bounds for a collocation-grid-projection scheme tuned for use in multilevel methods for solving boundary-element discretizations of potential integral equations. The grid-projection scheme is then combined with a precorrected FFT style multilevel method for solving potential integral equations with 1/r and e(sup ikr)/r kernels. A complexity analysis of this combined method is given to show that for homogeneous problems, the method is order n natural log n nearly independent of the kernel. In addition, it is shown analytically and experimentally that for an inhomogeneity generated by a very finely discretized surface, the combined method slows to order n(sup 4/3). Finally, examples are given to show that the collocation-based grid-projection plus precorrected-FFT scheme is competitive with fast-multipole algorithms when considering realistic problems and 1/r kernels, but can be used over a range of spatial frequencies with only a small performance penalty.

Convergence of highly parallel stray field calculation using the fast multipole method on irregular meshes

NASA Astrophysics Data System (ADS)

Palmesi, P.; Abert, C.; Bruckner, F.; Suess, D.

2018-05-01

Fast stray field calculation is commonly considered of great importance for micromagnetic simulations, since it is the most time consuming part of the simulation. The Fast Multipole Method (FMM) has displayed linear O(N) parallelization behavior on many cores. This article investigates the error of a recent FMM approach approximating sources using linear—instead of constant—finite elements in the singular integral for calculating the stray field and the corresponding potential. After measuring performance in an earlier manuscript, this manuscript investigates the convergence of the relative L2 error for several FMM simulation parameters. Various scenarios either calculating the stray field directly or via potential are discussed.

Boundary integral equation analysis for suspension of spheres in Stokes flow

NASA Astrophysics Data System (ADS)

Corona, Eduardo; Veerapaneni, Shravan

2018-06-01

We show that the standard boundary integral operators, defined on the unit sphere, for the Stokes equations diagonalize on a specific set of vector spherical harmonics and provide formulas for their spectra. We also derive analytical expressions for evaluating the operators away from the boundary. When two particle are located close to each other, we use a truncated series expansion to compute the hydrodynamic interaction. On the other hand, we use the standard spectrally accurate quadrature scheme to evaluate smooth integrals on the far-field, and accelerate the resulting discrete sums using the fast multipole method (FMM). We employ this discretization scheme to analyze several boundary integral formulations of interest including those arising in porous media flow, active matter and magneto-hydrodynamics of rigid particles. We provide numerical results verifying the accuracy and scaling of their evaluation.

Fast algorithms for Quadrature by Expansion I: Globally valid expansions

NASA Astrophysics Data System (ADS)

Rachh, Manas; Klöckner, Andreas; O'Neil, Michael

2017-09-01

The use of integral equation methods for the efficient numerical solution of PDE boundary value problems requires two main tools: quadrature rules for the evaluation of layer potential integral operators with singular kernels, and fast algorithms for solving the resulting dense linear systems. Classically, these tools were developed separately. In this work, we present a unified numerical scheme based on coupling Quadrature by Expansion, a recent quadrature method, to a customized Fast Multipole Method (FMM) for the Helmholtz equation in two dimensions. The method allows the evaluation of layer potentials in linear-time complexity, anywhere in space, with a uniform, user-chosen level of accuracy as a black-box computational method. Providing this capability requires geometric and algorithmic considerations beyond the needs of standard FMMs as well as careful consideration of the accuracy of multipole translations. We illustrate the speed and accuracy of our method with various numerical examples.

Diffraction of seismic waves from 3-D canyons and alluvial basins modeled using the Fast Multipole-accelerated BEM

NASA Astrophysics Data System (ADS)

Chaillat, S.; Bonnet, M.; Semblat, J.

2007-12-01

Seismic wave propagation and amplification in complex media is a major issue in the field of seismology. To compute seismic wave propagation in complex geological structures such as in alluvial basins, various numerical methods have been proposed. The main advantage of the Boundary Element Method (BEM) is that only the domain boundaries (and possibly interfaces) are discretized, leading to a reduction of the number of degrees of freedom. The main drawback of the standard BEM is that the governing matrix is full and non- symmetric, which gives rise to high computational and memory costs. In other areas where the BEM is used (electromagnetism, acoustics), considerable speedup of solution time and decrease of memory requirements have been achieved through the development, over the last decade, of the Fast Multipole Method (FMM). The goal of the FMM is to speed up the matrix-vector product computation needed at each iteration of the GMRES iterative solver. Moreover, the governing matrix is never explicitly formed, which leads to a storage requirement well below the memory necessary for holding the complete matrix. The FMM-accelerated BEM therefore achieves substantial savings in both CPU time and memory. In this work, the FMM is extended to the 3-D frequency-domain elastodynamics and applied to the computation of seismic wave propagation in 3-D. The efficiency of the present FMM-BEM is demonstrated on seismology- oriented examples. First, the diffraction of a plane wave or a point source by a 3-D canyon is studied. The influence of the size of the meshed part of the free surface is studied, and computations are performed for non- dimensional frequencies higher than those considered in other studies (thanks to the use of the FM-BEM), with which comparisons are made whenever possible. The method is also applied to analyze the diffraction of a plane wave or a point source by a 3-D alluvial basin. A parametrical study is performed on the effect of the shape of the basin and the interaction of the wavefield with the basin edges is analyzed.

A motionless actuation system for magnetic shape memory devices

NASA Astrophysics Data System (ADS)

Armstrong, Andrew; Finn, Kevin; Hobza, Anthony; Lindquist, Paul; Rafla, Nader; Müllner, Peter

2017-10-01

Ni-Mn-Ga is a Magnetic Shape Memory (MSM) alloy that changes shape in response to a variable magnetic field. We can intentionally manipulate the shape of the material to function as an actuator, and the material can thus replace complicated small electromechanical systems. In previous work, a very simple and precise solid-state micropump was developed, but a mechanical rotation was required to translate the position of the magnetic field. This mechanical rotation defeats the purpose of the motionless solid-state device. Here we present a solid-state electromagnetic driver to linearly progress the position of the applied magnetic field and the associated shrinkage. The generated magnetic field was focused at either of two pole pieces, providing a mechanism for moving the localized shrinkage in the MSM element. We confirmed that our driver has sufficient strength to actuate the MSM element using optical microscopy. We validated the whole design by comparing results obtained with finite element analysis with the experimentally measured flux density. This drive system serves as a possible replacement to the mechanical rotation of the magnetic field by using a multi-pole electromagnet that sweeps the magnetic field across the MSM micropump element, solid-state switching the current to each pole piece in the multi-pole electromagnet.

Multi-scale and Multi-physics Numerical Methods for Modeling Transport in Mesoscopic Systems

DTIC Science & Technology

2014-10-13

function and wide band Fast multipole methods for Hankel waves. (2) a new linear scaling discontinuous Galerkin density functional theory, which provide a...inflow boundary condition for Wigner quantum transport equations. Also, a book titled "Computational Methods for Electromagnetic Phenomena...equationsin layered media with FMM for Bessel functions , Science China Mathematics, (12 2013): 2561. doi: TOTAL: 6 Number of Papers published in peer

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.

FINITE EXPANSION METHOD FOR THE CALCULATION AND INTERPRETATION OF MOLECULAR ELECTROSTATIC POTENTIALS

EPA Science Inventory

Because it is useful to have the molecular electrostatic potential as an element in a complex scheme to assess the toxicity of large molecules, efficient and reliable methods are needed for the calculation and characterization of these potentials. A multicenter multipole expansio...

SevenOperators, a Mathematica script for harmonic oscillator nuclear matrix elements arising in semileptonic electroweak interactions

NASA Astrophysics Data System (ADS)

Haxton, Wick; Lunardini, Cecilia

2008-09-01

Semi-leptonic electroweak interactions in nuclei—such as β decay, μ capture, charged- and neutral-current neutrino reactions, and electron scattering—are described by a set of multipole operators carrying definite parity and angular momentum, obtained by projection from the underlying nuclear charge and three-current operators. If these nuclear operators are approximated by their one-body forms and expanded in the nucleon velocity through order |p→|/M, where p→ and M are the nucleon momentum and mass, a set of seven multipole operators is obtained. Nuclear structure calculations are often performed in a basis of Slater determinants formed from harmonic oscillator orbitals, a choice that allows translational invariance to be preserved. Harmonic-oscillator single-particle matrix elements of the multipole operators can be evaluated analytically and expressed in terms of finite polynomials in q, where q is the magnitude of the three-momentum transfer. While results for such matrix elements are available in tabular form, with certain restriction on quantum numbers, the task of determining the analytic form of a response function can still be quite tedious, requiring the folding of the tabulated matrix elements with the nuclear density matrix, and subsequent algebra to evaluate products of operators. Here we provide a Mathematica script for generating these matrix elements, which will allow users to carry out all such calculations by symbolic manipulation. This will eliminate the errors that may accompany hand calculations and speed the calculation of electroweak nuclear cross sections and rates. We illustrate the use of the new script by calculating the cross sections for charged- and neutral-current neutrino scattering in 12C. Program summaryProgram title: SevenOperators Catalogue identifier: AEAY_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAY_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2227 No. of bytes in distributed program, including test data, etc.: 19 382 Distribution format: tar.gz Programming language: Mathematica Computer: Any computer running Mathematica; tested on Mac OS X PowerPC (32-bit) running Mathematica 6.0.0 Operating system: Any running Mathematica RAM: Memory requirements determined by Mathematica; 512 MB or greater RAM and hard drive space of at least 3.0 GB recommended Classification: 17.16, 17.19 Nature of problem: Algebraic evaluation of harmonic oscillator nuclear matrix elements for the one-body multipole operators governing semi-leptonic weak interactions, such as charged- or neutral-current neutrino scattering off nuclei. Solution method: Mathematica evaluation of associated angular momentum algebra and spherical Bessel function radial integrals. Running time: Depends on the complexity of the one-body density matrix employed, but times of a few seconds are typical.

Convergence of the Quasi-static Antenna Design Algorithm

DTIC Science & Technology

2013-04-01

conductor is the same as an equipotential surface . A line of constant charge on the z-axis, with an image, will generate the ACD antenna design...satisfies this boundary condition. The multipole moments have negative potentials, which can cause the equipotential surface to terminate on the disk or...feed wire. This requires an addition step in the solution process; the equipotential surface is sampled to verify that the charge is enclosed by the

Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models

PubMed Central

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

2010-01-01

In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) the transfer of torque between neighboring atoms, and 2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry-dependent multipole models. In the current study, atomic force expressions for geometry-dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives ∂Dlm′m/∂Ω. The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen bonded dimers are used to test the inter-molecular electrostatic energies and atomic forces calculated by geometry-dependent multipoles fit to the ab initio electrostatic potential (ESP). The electrostatic energies and forces are compared to their reference ab initio values. It is shown that both static and geometry-dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, while geometry-dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry-dependent multipole models. PMID:20839297

An implicit boundary integral method for computing electric potential of macromolecules in solvent

NASA Astrophysics Data System (ADS)

Zhong, Yimin; Ren, Kui; Tsai, Richard

2018-04-01

A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equation that arises in mathematical models for the electrostatics of molecules in solvent. The proposed method uses an implicit boundary integral formulation to derive a linear system defined on Cartesian nodes in a narrowband surrounding the closed surface that separates the molecule and the solvent. The needed implicit surface is constructed from the given atomic description of the molecules, by a sequence of standard level set algorithms. A fast multipole method is applied to accelerate the solution of the linear system. A few numerical studies involving some standard test cases are presented and compared to other existing results.

Local fields and effective conductivity tensor of ellipsoidal particle composite with anisotropic constituents

NASA Astrophysics Data System (ADS)

Kushch, Volodymyr I.; Sevostianov, Igor; Giraud, Albert

2017-11-01

An accurate semi-analytical solution of the conductivity problem for a composite with anisotropic matrix and arbitrarily oriented anisotropic ellipsoidal inhomogeneities has been obtained. The developed approach combines the superposition principle with the multipole expansion of perturbation fields of inhomogeneities in terms of ellipsoidal harmonics and reduces the boundary value problem to an infinite system of linear algebraic equations for the induced multipole moments of inhomogeneities. A complete full-field solution is obtained for the multi-particle models comprising inhomogeneities of diverse shape, size, orientation and properties which enables an adequate account for the microstructure parameters. The solution is valid for the general-type anisotropy of constituents and arbitrary orientation of the orthotropy axes. The effective conductivity tensor of the particulate composite with anisotropic constituents is evaluated in the framework of the generalized Maxwell homogenization scheme. Application of the developed method to composites with imperfect ellipsoidal interfaces is straightforward. Their incorporation yields probably the most general model of a composite that may be considered in the framework of analytical approach.

Alignments of parity even/odd-only multipoles in CMB

NASA Astrophysics Data System (ADS)

Aluri, Pavan K.; Ralston, John P.; Weltman, Amanda

2017-12-01

We compare the statistics of parity even and odd multipoles of the cosmic microwave background (CMB) sky from Planck full mission temperature measurements. An excess power in odd multipoles compared to even multipoles has previously been found on large angular scales. Motivated by this apparent parity asymmetry, we evaluate directional statistics associated with even compared to odd multipoles, along with their significances. Primary tools are the Power tensor and Alignment tensor statistics. We limit our analysis to the first 60 multipoles i.e. l = [2, 61]. We find no evidence for statistically unusual alignments of even parity multipoles. More than one independent statistic finds evidence for alignments of anisotropy axes of odd multipoles, with a significance equivalent to ∼2σ or more. The robustness of alignment axes is tested by making Galactic cuts and varying the multipole range. Very interestingly, the region spanned by the (a)symmetry axes is found to broadly contain other parity (a)symmetry axes previously observed in the literature.

HPAM: Hirshfeld Partitioned Atomic Multipoles

PubMed Central

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

2011-01-01

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 lmax 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 lmax = 0 (atomic charges) to lmax = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank lmax are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ lmax. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (lmax = 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. PMID:22140274

First principles cable braid electromagnetic penetration model

DOE PAGES

Warne, Larry Kevin; Langston, William L.; Basilio, Lorena I.; ...

2016-01-01

The model for penetration of a wire braid is rigorously formulated. Integral formulas are developed from energy principles for both self and transfer immittances in terms of potentials for the fields. The detailed boundary value problem for the wire braid is also set up in a very efficient manner; the braid wires act as sources for the potentials in the form of a sequence of line multi-poles with unknown coefficients that are determined by means of conditions arising from the wire surface boundary conditions. Approximations are introduced to relate the local properties of the braid wires to a simplified infinitemore » periodic planar geometry. Furthermore, this is used to treat nonuniform coaxial geometries including eccentric interior coaxial arrangements and an exterior ground plane.« less

Circulation of carbon dioxide in the mantle: multiscale modeling

NASA Astrophysics Data System (ADS)

Morra, G.; Yuen, D. A.; Lee, S.

2012-12-01

Much speculation has been put forward on the quantity and nature of carbon reservoirs in the deep Earth, because of its involvement in the evolution of life at the surface and inside planetary interiors. Carbon penetrates into the Earth's mantle mostly during subduction of oceanic crust, which contains carbonate deposits [1], however the form that it assumes at lower mantle depths is scarcely understood [2], hampering our ability to estimate the amount of carbon in the entire mantle by orders of magnitude. We present simulations of spontaneous degassing of supercritical CO2 using in-house developed novel implementations of the Fast-Multipole Boundary Element Method suitable for modeling two-phase flow (here mantle mineral and free CO2 fluid) through disordered materials such as porous rocks. Because the mutual interaction of droplets immersed either in a fluid or a solid matrix and their weakening effect to the host rock alters the strength of the mantle rocks, at the large scale the fluid phases in the mantle may control the creeping of mantle rocks [3]. In particular our study focuses on the percolation of supercritical CO2, estimated through the solution of the Laplace equation in a porous system, stochastically generated through a series of random Karhunen-Loeve decomposition. The model outcome is employed to extract the transmissivity of supercritical fluids in the mantle from the lowest scale up to the mantle scale and in combination with the creeping flow of the convecting mantle. The emerging scenarios on the global carbon cycle are finally discussed. [1] Boulard, E., et al., New host for carbon in the deep Earth. Proceedings of the National Academy of Sciences, 2011. 108(13): p. 5184-5187. [2] Walter, M.J., et al., Deep Mantle Cycling of Oceanic Crust: Evidence from Diamonds and Their Mineral Inclusions. Science, 2011. 334(6052): p. 54-57. [3] Morra, G., et al., Ascent of Bubbles in Magma Conduits Using Boundary Elements and Particles. Procedia Computer Science, 2011.; Boundary Element solution of a flow through a porous. Left boxes represent the the matrix associated with the integrals. The flow enters below and emerges at the top, the amount of flow is identical. The flow is spread in the porous and is viscousless (Laplace equation).

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

NASA Astrophysics Data System (ADS)

Mathias, Gerald; Egwolf, Bernhard; Nonella, Marco; Tavan, Paul

2003-06-01

We present a combination of the structure adapted multipole method with a reaction field (RF) correction for the efficient evaluation of electrostatic interactions in molecular dynamics simulations under periodic boundary conditions. The algorithm switches from an explicit electrostatics evaluation to a continuum description at the maximal distance that is consistent with the minimum image convention, and, thus, avoids the use of a periodic electrostatic potential. A physically motivated switching function enables charge clusters interacting with a given charge to smoothly move into the solvent continuum by passing through the spherical dielectric boundary surrounding this charge. This transition is complete as soon as the cluster has reached the so-called truncation radius Rc. The algorithm is used to examine the dependence of thermodynamic properties and correlation functions on Rc in the three point transferable intermolecular potential water model. Our test simulations on pure liquid water used either the RF correction or a straight cutoff and values of Rc ranging from 14 Å to 40 Å. In the RF setting, the thermodynamic properties and the correlation functions show convergence for Rc increasing towards 40 Å. In the straight cutoff case no such convergence is found. Here, in particular, the dipole-dipole correlation functions become completely artificial. The RF description of the long-range electrostatics is verified by comparison with the results of a particle-mesh Ewald simulation at identical conditions.

Chaotic dynamical aperture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S.Y.; Tepikian, S.

1985-01-01

Nonlinear magnetic forces become more important for particles in the modern large accelerators. These nonlinear elements are introduced either intentionally to control beam dynamics or by uncontrollable random errors. Equations of motion in the nonlinear Hamiltonian are usually non-integrable. Because of the nonlinear part of the Hamiltonian, the tune diagram of accelerators is a jungle. Nonlinear magnet multipoles are important in keeping the accelerator operation point in the safe quarter of the hostile jungle of resonant tunes. Indeed, all the modern accelerator designs have taken advantages of nonlinear mechanics. On the other hand, the effect of the uncontrollable random multipolesmore » should be evaluated carefully. A powerful method of studying the effect of these nonlinear multipoles is using a particle tracking calculation, where a group of test particles are tracing through these magnetic multipoles in the accelerator hundreds to millions of turns in order to test the dynamical aperture of the machine. These methods are extremely useful in the design of a large accelerator such as SSC, LEP, HERA and RHIC. These calculations unfortunately take a tremendous amount of computing time. In this review the method of determining chaotic orbit and applying the method to nonlinear problems in accelerator physics is discussed. We then discuss the scaling properties and effect of random sextupoles.« less

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.

Multipole expansion method for supernova neutrino oscillations

DOE PAGES

Duan, Huaiyu; Shalgar, Shashank

2014-10-31

Here, 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.

Microscopic Description of Electric and Magnetic Toroidal Multipoles in Hybrid Orbitals

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki

2018-03-01

We derive the quantum-mechanical operator expressions of multipoles under the space-time inversion group. We elucidate that electric and magnetic toroidal multipoles, in addition to ordinary non-toroidal ones, are fundamental pieces to express arbitrary electronic degrees of freedom. We show that electric (magnetic) toroidal multipoles higher than the dipole (monopole) can become active in a hybridized-orbital system. We also demonstrate emergent cross-correlated couplings between the electric, magnetic, and elastic degrees of freedom, such as magneto-electric and magneto(electro)-elastic coupling, under toroidal multipole orders.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warne, Larry K.; Langston, William L.; Basilio, Lorena I.

The model for penetration of a wire braid is rigorously formulated. Integral formulas are developed from energy principles and reciprocity for both self and transfer immittances in terms of potentials for the fields. The detailed boundary value problem for the wire braid is also setup in a very efficient manner; the braid wires act as sources for the potentials in the form of a sequence of line multipoles with unknown coefficients that are determined by means of conditions arising from the wire surface boundary conditions. Approximations are introduced to relate the local properties of the braid wires to a simplifiedmore » infinite periodic planar geometry. This is used in a simplified application of reciprocity to be able to treat nonuniform coaxial geometries including eccentric interior coaxial arrangements and an exterior ground plane.« less

Coulomb-like elastic interaction induced by symmetry breaking in nematic liquid crystal colloids.

PubMed

Lee, Beom-Kyu; Kim, Sung-Jo; Kim, Jong-Hyun; Lev, Bohdan

2017-11-21

It is generally thought that colloidal particles in a nematic liquid crystal do not generate the first multipole term called deformation elastic charge as it violates the mechanical equilibrium. Here, we demonstrate theoretically and experimentally that this is not the case, and deformation elastic charges, as well as dipoles and quadrupoles, can be induced through anisotropic boundary conditions. We report the first direct observation of Coulomb-like elastic interactions between colloidal particles in a nematic liquid crystal. The behaviour of two spherical colloidal particles with asymmetric anchoring conditions induced by asymmetric alignment is investigated experimentally; the interaction of two particles located at the boundary of twist and parallel aligned regions is observed. We demonstrate that such particles produce deformation elastic charges and interact by Coulomb-like interactions.

Windowed multipole for cross section Doppler broadening

NASA Astrophysics Data System (ADS)

Josey, C.; Ducru, P.; Forget, B.; Smith, K.

2016-02-01

This paper presents an in-depth analysis on the accuracy and performance of the windowed multipole Doppler broadening method. The basic theory behind cross section data is described, along with the basic multipole formalism followed by the approximations leading to windowed multipole method and the algorithm used to efficiently evaluate Doppler broadened cross sections. The method is tested by simulating the BEAVRS benchmark with a windowed multipole library composed of 70 nuclides. Accuracy of the method is demonstrated on a single assembly case where total neutron production rates and 238U capture rates compare within 0.1% to ACE format files at the same temperature. With regards to performance, clock cycle counts and cache misses were measured for single temperature ACE table lookup and for windowed multipole. The windowed multipole method was found to require 39.6% more clock cycles to evaluate, translating to a 7.9% performance loss overall. However, the algorithm has significantly better last-level cache performance, with 3 fewer misses per evaluation, or a 65% reduction in last-level misses. This is due to the small memory footprint of the windowed multipole method and better memory access pattern of the algorithm.

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.

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.

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.

A unified formulation of dichroic signals using the Borrmann effect and twisted photon beams.

PubMed

Collins, Stephen P; Lovesey, Stephen W

2018-05-21

Dichroic X-ray signals derived from the Borrmann effect and a twisted photon beam with topological charge l = 1 are formulated with an effective wavevector. The unification applies for non-magnetic and magnetic materials. Electronic degrees of freedom associated with an ion are encapsulated in multipoles previously used to interpret conventional dichroism and Bragg diffraction enhanced by an atomic resonance. A dichroic signal exploiting the Borrmann effect with a linearly polarized beam presents charge-like multipoles that include a hexadecapole. A difference between dichroic signals obtained with a twisted beam carrying spin polarization (circular polarization) and opposite winding numbers presents charge-like atomic multipoles, whereas a twisted beam carrying linear polarization alone presents magnetic (time-odd) multipoles. Charge-like multipoles include a quadrupole, and magnetic multipoles include a dipole and an octupole. We discuss the practicalities and relative merits of spectroscopy exploiting the two remarkably closely-related processes. Signals using beams with topological charges l ≥ 2 present additional atomic multipoles.

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.

Systematic Improvement of Potential-Derived Atomic Multipoles and Redundancy of the Electrostatic Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2014-12-09

We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.

Electrostatic potential map modelling with COSY Infinity

NASA Astrophysics Data System (ADS)

Maloney, J. A.; Baartman, R.; Planche, T.; Saminathan, S.

2016-06-01

COSY Infinity (Makino and Berz, 2005) is a differential-algebra based simulation code which allows accurate calculation of transfer maps to arbitrary order. COSY's existing internal procedures were modified to allow electrostatic elements to be specified using an array of field potential data from the midplane. Additionally, a new procedure was created allowing electrostatic elements and their fringe fields to be specified by an analytic function. This allows greater flexibility in accurately modelling electrostatic elements and their fringe fields. Applied examples of these new procedures are presented including the modelling of a shunted electrostatic multipole designed with OPERA, a spherical electrostatic bender, and the effects of different shaped apertures in an electrostatic beam line.

Parallel Fast Multipole Method For Molecular Dynamics

DTIC Science & Technology

2007-06-01

Parallel Fast Multipole Method For Molecular Dynamics THESIS Reid G. Ormseth, Captain, USAF AFIT/GAP/ENP/07-J02 DEPARTMENT OF THE AIR FORCE AIR...the United States Government. AFIT/GAP/ENP/07-J02 Parallel Fast Multipole Method For Molecular Dynamics THESIS Presented to the Faculty Department of...has also been provided by ‘The Art of Molecular Dynamics Simulation ’ by Dennis Rapaport. This work is the clearest treatment of the Fast Multipole

A full-spectrum analysis of high-speed train interior noise under multi-physical-field coupling excitations

NASA Astrophysics Data System (ADS)

Zheng, Xu; Hao, Zhiyong; Wang, Xu; Mao, Jie

2016-06-01

High-speed-railway-train interior noise at low, medium, and high frequencies could be simulated by finite element analysis (FEA) or boundary element analysis (BEA), hybrid finite element analysis-statistical energy analysis (FEA-SEA) and statistical energy analysis (SEA), respectively. First, a new method named statistical acoustic energy flow (SAEF) is proposed, which can be applied to the full-spectrum HST interior noise simulation (including low, medium, and high frequencies) with only one model. In an SAEF model, the corresponding multi-physical-field coupling excitations are firstly fully considered and coupled to excite the interior noise. The interior noise attenuated by sound insulation panels of carriage is simulated through modeling the inflow acoustic energy from the exterior excitations into the interior acoustic cavities. Rigid multi-body dynamics, fast multi-pole BEA, and large-eddy simulation with indirect boundary element analysis are first employed to extract the multi-physical-field excitations, which include the wheel-rail interaction forces/secondary suspension forces, the wheel-rail rolling noise, and aerodynamic noise, respectively. All the peak values and their frequency bands of the simulated acoustic excitations are validated with those from the noise source identification test. Besides, the measured equipment noise inside equipment compartment is used as one of the excitation sources which contribute to the interior noise. Second, a full-trimmed FE carriage model is firstly constructed, and the simulated modal shapes and frequencies agree well with the measured ones, which has validated the global FE carriage model as well as the local FE models of the aluminum alloy-trim composite panel. Thus, the sound transmission loss model of any composite panel has indirectly been validated. Finally, the SAEF model of the carriage is constructed based on the accurate FE model and stimulated by the multi-physical-field excitations. The results show that the trend of the simulated 1/3 octave band sound pressure spectrum agrees well with that of the on-site-measured one. The deviation between the simulated and measured overall sound pressure level (SPL) is 2.6 dB(A) and well controlled below the engineering tolerance limit, which has validated the SAEF model in the full-spectrum analysis of the high speed train interior noise.

Methods for Boundary-Value Problems in Free-Surface Flows: The Third David W. Taylor Lecture, 27 August through 19 September 1974,

DTIC Science & Technology

1974-09-01

reduction arnd reflection, the method of Green functions, the method of multipole expansions, and, time permitting,* variational methods. I shall try to...depending upon the circumstances. If the motion is assumed to be harmonic in time with frequency 0, we may write cD(x,y,z,t) 4)1(x,y,z) cos at + • 2 (x,y,z... time , so that transient j motions associated with starting the wavemaker have died out and the fluid motion is also harmonic with frequency c. 1 Let

Multipole Vectors: Decomposing Functions on a Sphere

NASA Astrophysics Data System (ADS)

Copi, C. J.; Huterer, D.; Starkman, G. D.

2011-09-01

We propose a novel representation of cosmic microwave anisotropy maps, where each multipole order l is represented by l unit vectors pointing in directions on the sky and an overall magnitude. These "multipole vectors and scalars" transform as vectors under rotations. Like the usual spherical harmonics, multipole vectors form an irreducible representation of the proper rotation group SO(3). However, they are related to the familiar spherical harmonic coefficients, alm, in a nonlinear way, and are therefore sensitive to different aspects of the CMB anisotropy. Nevertheless, it is straightforward to determine the multipole vectors for a given CMB map and we present an algorithm to compute them. Using the WMAP full-sky maps, we perform several tests of the hypothesis that the CMB anisotropy is statistically isotropic and Gaussian random. We find that the result from comparing the oriented area of planes defined by these vectors between multipole pairs 2<=l1!=l2<=8 is inconsistent with the isotropic Gaussian hypothesis at the 99.4% level for the ILC map and at 98.9% level for the cleaned map of Tegmark et al. A particular correlation is suggested between the l=3 and l=8 multipoles, as well as several other pairs. This effect is entirely different from the now familiar planarity and alignment of the quadrupole and octupole: while the aforementioned is fairly unlikely, the multipole vectors indicate correlations not expected in Gaussian random skies that make them unusually likely. The result persists after accounting for pixel noise and after assuming a residual 10% dust contamination in the cleaned WMAP map. While the definitive analysis of these results will require more work, we hope that multipole vectors will become a valuable tool for various cosmological tests, in particular those of cosmic isotropy.

Determination of plasma displacement based on eddy current diagnostics for the Keda Torus eXperiment

NASA Astrophysics Data System (ADS)

Tu, Cui; Li, Hong; Liu, Adi; Li, Zichao; Zhang, Yuan; You, Wei; Tan, Mingsheng; Luo, Bing; Adil, Yolbarsop; Hu, Jintong; Wu, Yanqi; Yan, Wentan; Xie, Jinlin; Lan, Tao; Mao, Wenzhe; Ding, Weixing; Xiao, Chijin; Zhuang, Ge; Liu, Wandong

2017-10-01

The measurement of plasma displacement is one of the most basic diagnostic tools in the study of plasma equilibrium and control in a toroidal magnetic confinement configuration. During pulse discharge, the eddy current induced in the vacuum vessel and shell will produce an additional magnetic field at the plasma boundary, which will have a significant impact on the measurement of plasma displacement using magnetic probes. In the newly built Keda Torus eXperiment (KTX) reversed field pinch device, the eddy current in the composite shell can be obtained at a high spatial resolution. This device offers a new way to determine the plasma displacement for KTX through the multipole moment expansion of the eddy current, which can be obtained by unique probe arrays installed on the inner and outer surfaces of the composite shell. In an ideal conductor shell approximation, the method of multipole moment expansion of the poloidal eddy current for measuring the plasma displacement in toroidal coordinates, is more accurate than the previous method based on symmetrical magnetic probes, which yielded results in cylindrical coordinates. Through an analytical analysis of many current filaments and numerical simulations of the current distribution in toroidal coordinates, the scaling relation between the first moment of the eddy current and the center of gravity of the plasma current is obtained. In addition, the origin of the multipole moment expansion of the eddy current in KTX is retrieved simultaneously. Preliminary data on the plasma displacement have been collected using these two methods during short pulse discharges in the KTX device, and the results of the two methods are in reasonable agreement.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de

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 HADESmore » 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.« less

Magnetar giant flares in multipolar magnetic fields. I. Fully and partially open eruptions of flux ropes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Lei; Yu, Cong, E-mail: muduri@shao.ac.cn, E-mail: cyu@ynao.ac.cn

2014-04-01

We propose a catastrophic eruption model for the enormous energy release of magnetars during giant flares, in which a toroidal and helically twisted flux rope is embedded within a force-free magnetosphere. The flux rope stays in stable equilibrium states initially and evolves quasi-statically. Upon the loss of equilibrium, the flux rope cannot sustain the stable equilibrium states and erupts catastrophically. During the process, the magnetic energy stored in the magnetosphere is rapidly released as the result of destabilization of global magnetic topology. The magnetospheric energy that could be accumulated is of vital importance for the outbursts of magnetars. We carefullymore » establish the fully open fields and partially open fields for various boundary conditions at the magnetar surface and study the relevant energy thresholds. By investigating the magnetic energy accumulated at the critical catastrophic point, we find that it is possible to drive fully open eruptions for dipole-dominated background fields. Nevertheless, it is hard to generate fully open magnetic eruptions for multipolar background fields. Given the observational importance of the multipolar magnetic fields in the vicinity of the magnetar surface, it would be worthwhile to explore the possibility of the alternative eruption approach in multipolar background fields. Fortunately, we find that flux ropes may give rise to partially open eruptions in the multipolar fields, which involve only partial opening of background fields. The energy release fractions are greater for cases with central-arcaded multipoles than those with central-caved multipoles that emerged in background fields. Eruptions would fail only when the centrally caved multipoles become extremely strong.« less

Quench simulation studies of TAC jelly roll superferric dipole corrector elements for the SSC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lopez, G.

Using the computer program SSC-DTAC-T, which is a modification of the quench computer program SSC-RR to model Jelly Roll coils, the quench behavior of the dipole corrector element (TAC design with Jelly Roll winding) is studied. The simulations are made as a function of the length of the magnet, the copper-to-superconducting ratio, and the thickness of insulation surrounding the wires. The magnet is self-protected with all listed considerations. In addition, this implies that other corrector multipoles (quadrupole, sextupole, octupole, etc.), which use the same conductor winding technique, are self-protected. A passive protection system should work for these elements. 9 refs.,more » 18 figs., 1 tab.« less

Multipole moments in the effective fragment potential method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertoni, Colleen; Slipchenko, Lyudmila V.; Misquitta, Alston J.

In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors.more » With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.« less

Multipole moments in the effective fragment potential method

DOE PAGES

Bertoni, Colleen; Slipchenko, Lyudmila V.; Misquitta, Alston J.; ...

2017-02-17

In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors.more » With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.« less

Multipole Structure and Coordinate Systems

ERIC Educational Resources Information Center

Burko, Lior M.

2007-01-01

Multipole expansions depend on the coordinate system, so that coefficients of multipole moments can be set equal to zero by an appropriate choice of coordinates. Therefore, it is meaningless to say that a physical system has a nonvanishing quadrupole moment, say, without specifying which coordinate system is used. (Except if this moment is the…

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bahrdt, J.; Frentrup, W.; Gaupp, A.

BESSY plans to go to topping up operation in the near future. A high injection efficiency is essential to avoid particle losses inside the undulator magnets and to ensure a low radiation background in the beamlines. Dynamic and static multipoles of the insertion devices have to be minimized to accomplish this requirement. APPLE II devices show strong dynamic multipoles in the elliptical and vertical polarization mode. Measurements before and after shimming of these multipoles are presented. The static multipoles of the BESSY UE56-2 which are due to systematic block inhomgeneities have successfully been shimmed recovering the full dynamic aperture.

The active site of hen egg-white lysozyme: flexibility and chemical bonding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Held, Jeanette, E-mail: jeanette.netzel@uni-bayreuth.de; Smaalen, Sander van

Chemical bonding at the active site of lysozyme is analyzed on the basis of a multipole model employing transferable multipole parameters from a database. Large B factors at low temperatures reflect frozen-in disorder, but therefore prevent a meaningful free refinement of multipole parameters. Chemical bonding at the active site of hen egg-white lysozyme (HEWL) is analyzed on the basis of Bader’s quantum theory of atoms in molecules [QTAIM; Bader (1994 ▶), Atoms in Molecules: A Quantum Theory. Oxford University Press] applied to electron-density maps derived from a multipole model. The observation is made that the atomic displacement parameters (ADPs) ofmore » HEWL at a temperature of 100 K are larger than ADPs in crystals of small biological molecules at 298 K. This feature shows that the ADPs in the cold crystals of HEWL reflect frozen-in disorder rather than thermal vibrations of the atoms. Directly generalizing the results of multipole studies on small-molecule crystals, the important consequence for electron-density analysis of protein crystals is that multipole parameters cannot be independently varied in a meaningful way in structure refinements. Instead, a multipole model for HEWL has been developed by refinement of atomic coordinates and ADPs against the X-ray diffraction data of Wang and coworkers [Wang et al. (2007), Acta Cryst. D63, 1254–1268], while multipole parameters were fixed to the values for transferable multipole parameters from the ELMAM2 database [Domagala et al. (2012), Acta Cryst. A68, 337–351] . Static and dynamic electron densities based on this multipole model are presented. Analysis of their topological properties according to the QTAIM shows that the covalent bonds possess similar properties to the covalent bonds of small molecules. Hydrogen bonds of intermediate strength are identified for the Glu35 and Asp52 residues, which are considered to be essential parts of the active site of HEWL. Furthermore, a series of weak C—H⋯O hydrogen bonds are identified by means of the existence of bond critical points (BCPs) in the multipole electron density. It is proposed that these weak interactions might be important for defining the tertiary structure and activity of HEWL. The deprotonated state of Glu35 prevents a distinction between the Phillips and Koshland mechanisms.« less

Transmutation of singularities and zeros in graded index optical instruments: a methodology for designing practical devices.

PubMed

Hooper, I R; Philbin, T G

2013-12-30

We describe a design methodology for modifying the refractive index profile of graded-index optical instruments that incorporate singularities or zeros in their refractive index. The process maintains the device performance whilst resulting in graded profiles that are all-dielectric, do not require materials with unrealistic values, and that are impedance matched to the bounding medium. This is achieved by transmuting the singularities (or zeros) using the formalism of transformation optics, but with an additional boundary condition requiring the gradient of the co-ordinate transformation be continuous. This additional boundary condition ensures that the device is impedance matched to the bounding medium when the spatially varying permittivity and permeability profiles are scaled to realizable values. We demonstrate the method in some detail for an Eaton lens, before describing the profiles for an "invisible disc" and "multipole" lenses.

First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries

NASA Astrophysics Data System (ADS)

London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

2018-04-01

Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2 ,|m |=2 ) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m |)=(2 ,2 ),(3 ,3 ),(4 ,4 ),(2 ,1 ),(3 ,2 ),(4 ,3 ) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

Reconstruction of real-space linear matter power spectrum from multipoles of BOSS DR12 results

NASA Astrophysics Data System (ADS)

Lee, Seokcheon

2018-02-01

Recently, the power spectrum (PS) multipoles using the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12 (DR12) sample are analyzed [1]. The based model for the analysis is the so-called TNS quasi-linear model and the analysis provides the multipoles up to the hexadecapole [2]. Thus, one might be able to recover the real-space linear matter PS by using the combinations of multipoles to investigate the cosmology [3]. We provide the analytic form of the ratio of quadrupole (hexadecapole) to monopole moments of the quasi-linear PS including the Fingers-of-God (FoG) effect to recover the real-space PS in the linear regime. One expects that observed values of the ratios of multipoles should be consistent with those of the linear theory at large scales. Thus, we compare the ratios of multipoles of the linear theory, including the FoG effect with the measured values. From these, we recover the linear matter power spectra in real-space. These recovered power spectra are consistent with the linear matter power spectra.

First Higher-Multipole Model of Gravitational Waves from Spinning and Coalescing Black-Hole Binaries.

PubMed

London, Lionel; Khan, Sebastian; Fauchon-Jones, Edward; García, Cecilio; Hannam, Mark; Husa, Sascha; Jiménez-Forteza, Xisco; Kalaghatgi, Chinmay; Ohme, Frank; Pannarale, Francesco

2018-04-20

Gravitational-wave observations of binary black holes currently rely on theoretical models that predict the dominant multipoles (ℓ=2,|m|=2) of the radiation during inspiral, merger, and ringdown. We introduce a simple method to include the subdominant multipoles to binary black hole gravitational waveforms, given a frequency-domain model for the dominant multipoles. The amplitude and phase of the original model are appropriately stretched and rescaled using post-Newtonian results (for the inspiral), perturbation theory (for the ringdown), and a smooth transition between the two. No additional tuning to numerical-relativity simulations is required. We apply a variant of this method to the nonprecessing PhenomD model. The result, PhenomHM, constitutes the first higher-multipole model of spinning and coalescing black-hole binaries, and currently includes the (ℓ,|m|)=(2,2),(3,3),(4,4),(2,1),(3,2),(4,3) radiative moments. Comparisons with numerical-relativity waveforms demonstrate that PhenomHM is more accurate than dominant-multipole-only models for all binary configurations, and typically improves the measurement of binary properties.

Multipole analysis of {sup 2}H({gamma},p)n in the {Delta} resonance region

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whisnant, C.S.; Mize, W.K.; Pomarede, D.

1998-07-01

An energy-dependent multipole analysis of the photodisintegration of deuterium has been performed for photon energies between 187 and 314 MeV using recent data taken with linearly polarized photons. A good fit is obtained with 11 free parameters determining eight multipoles. A wide variety of multipole solutions has been examined and in all cases the cross section with photon polarization parallel to the reaction plane is dominated by electric transitions, with E2{bold {center_dot}}E1 interference responsible for the observed forward-backward angular asymmetry. The cross sections observed in perpendicular kinematics are dominated by magnetic multipoles. Several recent N{Delta}/NN coupled-channel calculations have predicted amore » pronounced 90{degree} dip in the cross section that is absent from the data. This dip can be reproduced by changing the M2 strength distribution in our fit. A comparison is made with multipoles calculated by Wilhelm and Arenh{umlt o}vel at 300 MeV. {copyright} {ital 1998} {ital The American Physical Society}« less

Gravitational scattering of electromagnetic radiation

NASA Technical Reports Server (NTRS)

Brooker, J. T.; Janis, A. I.

1980-01-01

The scattering of electromagnetic radiation by linearized gravitational fields is studied to second order in a perturbation expansion. The incoming electromagnetic radiation can be of arbitrary multipole structure, and the gravitational fields are also taken to be advanced fields of arbitrary multipole structure. All electromagnetic multipole radiation is found to be scattered by gravitational monopole and time-varying dipole fields. No case has been found, however, in which any electromagnetic multipole radiation is scattered by gravitational fields of quadrupole or higher-order multipole structure. This lack of scattering is established for infinite classes of special cases, and is conjectured to hold in general. The results of the scattering analysis are applied to the case of electromagnetic radiation scattered by a moving mass. It is shown how the mass and velocity may be determined by a knowledge of the incident and scattered radiation.

Polynomial interpretation of multipole vectors

NASA Astrophysics Data System (ADS)

Katz, Gabriel; Weeks, Jeff

2004-09-01

Copi, Huterer, Starkman, and Schwarz introduced multipole vectors in a tensor context and used them to demonstrate that the first-year Wilkinson microwave anisotropy probe (WMAP) quadrupole and octopole planes align at roughly the 99.9% confidence level. In the present article, the language of polynomials provides a new and independent derivation of the multipole vector concept. Bézout’s theorem supports an elementary proof that the multipole vectors exist and are unique (up to rescaling). The constructive nature of the proof leads to a fast, practical algorithm for computing multipole vectors. We illustrate the algorithm by finding exact solutions for some simple toy examples and numerical solutions for the first-year WMAP quadrupole and octopole. We then apply our algorithm to Monte Carlo skies to independently reconfirm the estimate that the WMAP quadrupole and octopole planes align at the 99.9% level.

Reduced-rank approximations to the far-field transform in the gridded fast multipole method

NASA Astrophysics Data System (ADS)

Hesford, Andrew J.; Waag, Robert C.

2011-05-01

The fast multipole method (FMM) has been shown to have a reduced computational dependence on the size of finest-level groups of elements when the elements are positioned on a regular grid and FFT convolution is used to represent neighboring interactions. However, transformations between plane-wave expansions used for FMM interactions and pressure distributions used for neighboring interactions remain significant contributors to the cost of FMM computations when finest-level groups are large. The transformation operators, which are forward and inverse Fourier transforms with the wave space confined to the unit sphere, are smooth and well approximated using reduced-rank decompositions that further reduce the computational dependence of the FMM on finest-level group size. The adaptive cross approximation (ACA) is selected to represent the forward and adjoint far-field transformation operators required by the FMM. However, the actual error of the ACA is found to be greater than that predicted using traditional estimates, and the ACA generally performs worse than the approximation resulting from a truncated singular-value decomposition (SVD). To overcome these issues while avoiding the cost of a full-scale SVD, the ACA is employed with more stringent accuracy demands and recompressed using a reduced, truncated SVD. The results show a greatly reduced approximation error that performs comparably to the full-scale truncated SVD without degrading the asymptotic computational efficiency associated with ACA matrix assembly.

Reduced-Rank Approximations to the Far-Field Transform in the Gridded Fast Multipole Method.

PubMed

Hesford, Andrew J; Waag, Robert C

2011-05-10

The fast multipole method (FMM) has been shown to have a reduced computational dependence on the size of finest-level groups of elements when the elements are positioned on a regular grid and FFT convolution is used to represent neighboring interactions. However, transformations between plane-wave expansions used for FMM interactions and pressure distributions used for neighboring interactions remain significant contributors to the cost of FMM computations when finest-level groups are large. The transformation operators, which are forward and inverse Fourier transforms with the wave space confined to the unit sphere, are smooth and well approximated using reduced-rank decompositions that further reduce the computational dependence of the FMM on finest-level group size. The adaptive cross approximation (ACA) is selected to represent the forward and adjoint far-field transformation operators required by the FMM. However, the actual error of the ACA is found to be greater than that predicted using traditional estimates, and the ACA generally performs worse than the approximation resulting from a truncated singular-value decomposition (SVD). To overcome these issues while avoiding the cost of a full-scale SVD, the ACA is employed with more stringent accuracy demands and recompressed using a reduced, truncated SVD. The results show a greatly reduced approximation error that performs comparably to the full-scale truncated SVD without degrading the asymptotic computational efficiency associated with ACA matrix assembly.

Reduced-Rank Approximations to the Far-Field Transform in the Gridded Fast Multipole Method

PubMed Central

Hesford, Andrew J.; Waag, Robert C.

2011-01-01

The fast multipole method (FMM) has been shown to have a reduced computational dependence on the size of finest-level groups of elements when the elements are positioned on a regular grid and FFT convolution is used to represent neighboring interactions. However, transformations between plane-wave expansions used for FMM interactions and pressure distributions used for neighboring interactions remain significant contributors to the cost of FMM computations when finest-level groups are large. The transformation operators, which are forward and inverse Fourier transforms with the wave space confined to the unit sphere, are smooth and well approximated using reduced-rank decompositions that further reduce the computational dependence of the FMM on finest-level group size. The adaptive cross approximation (ACA) is selected to represent the forward and adjoint far-field transformation operators required by the FMM. However, the actual error of the ACA is found to be greater than that predicted using traditional estimates, and the ACA generally performs worse than the approximation resulting from a truncated singular-value decomposition (SVD). To overcome these issues while avoiding the cost of a full-scale SVD, the ACA is employed with more stringent accuracy demands and recompressed using a reduced, truncated SVD. The results show a greatly reduced approximation error that performs comparably to the full-scale truncated SVD without degrading the asymptotic computational efficiency associated with ACA matrix assembly. PMID:21552350

Preparing the BESSY APPLE Undulators for Top-Up Operation

NASA Astrophysics Data System (ADS)

Bahrdt, J.; Frentrup, W.; Gaupp, A.; Scheer, M.

2007-01-01

BESSY plans to go to topping up operation in the near future. A high injection efficiency is essential to avoid particle losses inside the undulator magnets and to ensure a low radiation background in the beamlines. Dynamic and static multipoles of the insertion devices have to be minimized to accomplish this requirement. APPLE II devices show strong dynamic multipoles in the elliptical and vertical polarization mode. Measurements before and after shimming of these multipoles are presented. The static multipoles of the BESSY UE56-2 which are due to systematic block inhomgeneities have successfully been shimmed recovering the full dynamic aperture.

Searching the Force Field Electrostatic Multipole Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2016-04-12

We show by tensor decomposition analyses that the molecular electrostatic potential for amino acid peptide models has an effective rank less than twice the number of atoms. This rank indicates the number of parameters that can be derived from the electrostatic potential in a statistically significant way. Using this as a guideline, we investigate different strategies for deriving a reduced set of atomic charges, dipoles, and quadrupoles capable of reproducing the reference electrostatic potential with a low error. A full combinatorial search of selected parameter subspaces for N-methylacetamide and a cysteine peptide model indicates that there are many different parameter sets capable of providing errors close to that of the global minimum. Among the different reduced multipole parameter sets that have low errors, there is consensus that atoms involved in π-bonding require higher order multipole moments. The possible correlation between multipole parameters is investigated by exhaustive searches of combinations of up to four parameters distributed in all possible ways on all possible atomic sites. These analyses show that there is no advantage in considering combinations of multipoles compared to a simple approach where the importance of each multipole moment is evaluated sequentially. When combined with possible weighting factors related to the computational efficiency of each type of multipole moment, this may provide a systematic strategy for determining a computational efficient representation of the electrostatic component in force field calculations.

Program Helps Generate Boundary-Element Mathematical Models

NASA Technical Reports Server (NTRS)

Goldberg, R. K.

1995-01-01

Composite Model Generation-Boundary Element Method (COM-GEN-BEM) computer program significantly reduces time and effort needed to construct boundary-element mathematical models of continuous-fiber composite materials at micro-mechanical (constituent) scale. Generates boundary-element models compatible with BEST-CMS boundary-element code for anlaysis of micromechanics of composite material. Written in PATRAN Command Language (PCL).

Quench simulation studies of the TAC Jelly Roll superferric dipole corrector elements for the SSC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lopez, G.

Using the computer program SSC-DTAC-T, which is a modification of the quench computer program SSC-RR, to model Jelly Roll coils, the quench behavior of the dipole corrector element (TAC design with Jelly roll winding) is studied. The simulations are made as a function of the length of the magnet, the copper to superconducting ratio, and the thickness of insulation surrounding the wires. The magnet is quite well self-protected under all of these considerations. In addition, this implies that the other corrector multipoles (quadrupole, sextupole, octupole, etc.) which use the same conductor winding technique are self-protected. A passive protection system ismore » likely to work for these elements. 6 refs., 2 figs., 1 tab.« less

Multipole surface plasmons in metallic nanohole arrays

NASA Astrophysics Data System (ADS)

Nishida, Munehiro; Hatakenaka, Noriyuki; Kadoya, Yutaka

2015-06-01

The quasibound electromagnetic modes for the arrays of nanoholes perforated in thin gold film are analyzed both numerically by the rigorous coupled wave analysis (RCWA) method and semianalytically by the coupled mode method. It is shown that when the size of the nanohole occupies a large portion of the unit cell, the surface plasmon polaritons (SPPs) at both sides of the film are combined by the higher order waveguide modes of the holes to produce multipole surface plasmons: coupled surface plasmon modes with multipole texture on the elec-tric field distributions. Further, it is revealed that the multipole texture either enhances or suppresses the couplings between SPPs depending on their diffraction orders and also causes band inversion and reconstruction in the coupled SPP band structure. Due to the multipole nature of the quasibound modes, multiple dark modes coexist to produce a variety of Fano resonance structures on the transmission and reflection spectra.

Mean-field theory for multipole ordering in f-electron systems on the basis of a j-j coupling scheme

NASA Astrophysics Data System (ADS)

Yamamura, Ryosuke; Hotta, Takashi

2018-05-01

We develop a microscopic theory for multipole ordering, applicable to the system with plural numbers of f electrons per ion, from an itinerant picture on the basis of a j-j coupling scheme. For the purpose, by introducing the Γ8 Hubbard Hamiltonian as the minimum model to discuss the multipole ordering in f-electron systems, we describe the mean-field approximation in terms of the multipole operators. For the case of n = 2 , where n denotes the average f-electron number per ion, we analyze the model on a simple cubic lattice to obtain the multipole phase diagram. In particular, we find the order of non-Kramers Γ3 quadrupoles, O20 and O22 , with different ordering vectors. We attempt to explain the phase diagram from the discussion on the interaction energy.

Static Einstein-Maxwell Black Holes with No Spatial Isometries in AdS Space.

PubMed

Herdeiro, Carlos A R; Radu, Eugen

2016-11-25

We explicitly construct static black hole solutions to the fully nonlinear, D=4, Einstein-Maxwell-anti-de Sitter (AdS) equations that have no continuous spatial symmetries. These black holes have a smooth, topologically spherical horizon (section), but without isometries, and approach, asymptotically, global AdS spacetime. They are interpreted as bound states of a horizon with the Einstein-Maxwell-AdS solitons recently discovered, for appropriate boundary data. In sharp contrast to the uniqueness results for a Minkowski electrovacuum, the existence of these black holes shows that single, equilibrium, black hole solutions in an AdS electrovacuum admit an arbitrary multipole structure.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schnieders, Michael J.; Fenn, Timothy D.; Howard Hughes Medical Institute

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 Gaussianmore » 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.« less

First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

NASA Astrophysics Data System (ADS)

Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

2018-04-01

The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify the anisotropic distribution of electrons and magnetization around atoms in solid state materials. This has been fuelled by the discovery of several physical phenomena that exhibit unusual higher rank multipole moments, beyond that of the conventional degrees of freedom as charge and magnetic dipole moment. Moreover, the higher rank electric/magnetic multipole moments have been suggested as promising order parameters in exotic hidden order phases. While the experimental investigations of such anomalous phases have provided encouraging observations of multipolar order, theoretical approaches have developed at a slower pace. In particular, a materials' specific theory has been missing. The multipole concept has furthermore been recognized as the key quantity which characterizes the resultant configuration of magnetic moments in a cluster of atomic moments. This cluster multipole moment has then been introduced as macroscopic order parameter for a noncollinear antiferromagnetic structure in crystals that can explain unusual physical phenomena whose appearance is determined by the magnetic point group symmetry. It is the purpose of this review to discuss the recent developments in the first-principles theory investigating multipolar degrees of freedom in condensed matter systems. These recent developments exemplify that ab initio electronic structure calculations can unveil detailed insight in the mechanism of physical phenomena caused by the unconventional, multipole degree of freedom.

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 (V o ) 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.

The chaotic dynamical aperture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, S.Y.; Tepikian, S.

1985-10-01

Nonlinear magnetic forces become more important for particles in the modern large accelerators. These nonlinear elements are introduced either intentionally to control beam dynamics or by uncontrollable random errors. Equations of motion in the nonlinear Hamiltonian are usually non-integrable. Because of the nonlinear part of the Hamiltonian, the tune diagram of accelerators is a jungle. Nonlinear magnet multipoles are important in keeping the accelerator operation point in the safe quarter of the hostile jungle of resonant tunes. Indeed, all the modern accelerator design have taken advantages of nonlinear mechanics. On the other hand, the effect of the uncontrollable random multipolesmore » should be evaluated carefully. A powerful method of studying the effect of these nonlinear multipoles is using a particle tracking calculation, where a group of test particles are tracing through these magnetic multipoles in the accelerator hundreds to millions of turns in order to test the dynamical aperture of the machine. These methods are extremely useful in the design of a large accelerator such as SSC, LEP, HERA and RHIC. These calculations unfortunately take tremendous amount of computing time. In this paper, we try to apply the existing method in the nonlinear dynamics to study the possible alternative solution. When the Hamiltonian motion becomes chaotic, the tune of the machine becomes undefined. The aperture related to the chaotic orbit can be identified as chaotic dynamical aperture. We review the method of determining chaotic orbit and apply the method to nonlinear problems in accelerator physics. We then discuss the scaling properties and effect of random sextupoles.« less

Design and Analysis of an Axisymmetric Phased Array Fed Gregorian Reflector System for Limited Scanning

DTIC Science & Technology

2016-01-22

Numerical electromagnetic simulations based on the multilevel fast multipole method (MLFMM) were used to analyze and optimize the antenna...and are not necessarily endorsed by the United States Government. numerical simulations with the multilevel fast multipole method (MLFMM...and optimized using numerical simulations conducted with the multilevel fast multipole method (MLFMM) using FEKO software (www.feko.info). The

On modelling three-dimensional piezoelectric smart structures with boundary spectral element method

NASA Astrophysics Data System (ADS)

Zou, Fangxin; Aliabadi, M. H.

2017-05-01

The computational efficiency of the boundary element method in elastodynamic analysis can be significantly improved by employing high-order spectral elements for boundary discretisation. In this work, for the first time, the so-called boundary spectral element method is utilised to formulate the piezoelectric smart structures that are widely used in structural health monitoring (SHM) applications. The resultant boundary spectral element formulation has been validated by the finite element method (FEM) and physical experiments. The new formulation has demonstrated a lower demand on computational resources and a higher numerical stability than commercial FEM packages. Comparing to the conventional boundary element formulation, a significant reduction in computational expenses has been achieved. In summary, the boundary spectral element formulation presented in this paper provides a highly efficient and stable mathematical tool for the development of SHM applications.

Multipole vectors: A new representation of the CMB sky and evidence for statistical anisotropy or non-Gaussianity at 2⩽l⩽8

NASA Astrophysics Data System (ADS)

Copi, Craig J.; Huterer, Dragan; Starkman, Glenn D.

2004-08-01

We propose a novel representation of cosmic microwave anisotropy maps, where each multipole order l is represented by l unit vectors pointing in directions on the sky and an overall magnitude. These “multipole vectors and scalars” transform as vectors under rotations. Like the usual spherical harmonics, multipole vectors form an irreducible representation of the proper rotation group SO(3). However, they are related to the familiar spherical harmonic coefficients alm in a nonlinear way and are therefore sensitive to different aspects of the cosmic microwave background (CMB) anisotropy. Nevertheless, it is straightforward to determine the multipole vectors for a given CMB map and we present an algorithm to compute them. A code implementing this algorithm is available at http://www.phys.cwru.edu/projects/mpvectors/. Using the Wilkinson Microwave Anisotropy Probe (WMAP) full-sky maps, we perform several tests of the hypothesis that the CMB anisotropy is statistically isotropic and Gaussian random. We find that the result from comparing the oriented area of planes defined by these vectors between multipole pairs 2⩽l1≠l2⩽8 is inconsistent with the isotropic Gaussian hypothesis at the 99.4% level for the internal linear combination map and at 98.9% level for the cleaned map of Tegmark et al. A particular correlation is suggested between the l=3 and l=8 multipoles, as well as several other pairs. This effect is entirely different from the now familiar planarity and alignment of the quadrupole and octupole: while the aforementioned is fairly unlikely, the multipole vectors indicate correlations not expected in Gaussian random skies that make them unusually likely. The result persists after accounting for pixel noise and after assuming a residual 10% dust contamination in the cleaned WMAP map. While the definitive analysis of these results will require more work, we hope that multipole vectors will become a valuable tool for various cosmological tests, in particular those of cosmic isotropy.

Improve the efficiency of the Cartesian tensor based fast multipole method for Coulomb interaction using the traces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, He; Luo, Li -Shi; Li, Rui

To compute the non-oscillating mutual interaction for a systems with N points, the fast multipole method (FMM) has an efficiency that scales linearly with the number of points. Specifically, for Coulomb interaction, FMM can be constructed using either the spherical harmonic functions or the totally symmetric Cartesian tensors. In this paper, we will present that the effciency of the Cartesian tensor-based FMM for the Coulomb interaction can be significantly improved by implementing the traces of the Cartesian tensors in calculation to reduce the independent elements of the n-th rank totally symmetric Cartesian tensor from (n + 1)(n + 2)=2 tomore » 2n + 1. The computation complexity for the operations in FMM are analyzed and expressed as polynomials of the highest rank of the Cartesian tensors. For most operations, the complexity is reduced by one order. Numerical examples regarding the convergence and the effciency of the new algorithm are demonstrated. As a result, a reduction of computation time up to 50% has been observed for a moderate number of points and rank of tensors.« less

Improve the efficiency of the Cartesian tensor based fast multipole method for Coulomb interaction using the traces

DOE PAGES

Huang, He; Luo, Li -Shi; Li, Rui; ...

2018-05-17

To compute the non-oscillating mutual interaction for a systems with N points, the fast multipole method (FMM) has an efficiency that scales linearly with the number of points. Specifically, for Coulomb interaction, FMM can be constructed using either the spherical harmonic functions or the totally symmetric Cartesian tensors. In this paper, we will present that the effciency of the Cartesian tensor-based FMM for the Coulomb interaction can be significantly improved by implementing the traces of the Cartesian tensors in calculation to reduce the independent elements of the n-th rank totally symmetric Cartesian tensor from (n + 1)(n + 2)=2 tomore » 2n + 1. The computation complexity for the operations in FMM are analyzed and expressed as polynomials of the highest rank of the Cartesian tensors. For most operations, the complexity is reduced by one order. Numerical examples regarding the convergence and the effciency of the new algorithm are demonstrated. As a result, a reduction of computation time up to 50% has been observed for a moderate number of points and rank of tensors.« less

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.

First Season QUIET Observations: Measurements of CMB Polarization Power Spectra at 43 GHz in the Multipole Range 25 <= ell <= 475

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bischoff, C.; /Chicago U., EFI /Harvard-Smithsonian Ctr. Astrophys.; Brizius, A.

2010-12-01

The Q/U Imaging ExperimenT (QUIET) employs coherent receivers at 43GHz and 95GHz, operating on the Chajnantor plateau in the Atacama Desert in Chile, to measure the anisotropy in the polarization of the 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 hours of data were collected, first with the 19-element 43-GHz array (3458 hours) and then with the 90-element 95-GHz array. Each array observes the same four fields, selected for low foregrounds, together covering {approx}more » 1000 square degrees. 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 {ell} = 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{sub -0.87}{sup +1.06}. The combination of a new time-stream 'double-demodulation' technique, Mizuguchi-Dragone 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 = 0.1.« less

Determining relative error bounds for the CVBEM

USGS Publications Warehouse

Hromadka, T.V.

1985-01-01

The Complex Variable Boundary Element Methods provides a measure of relative error which can be utilized to subsequently reduce the error or provide information for further modeling analysis. By maximizing the relative error norm on each boundary element, a bound on the total relative error for each boundary element can be evaluated. This bound can be utilized to test CVBEM convergence, to analyze the effects of additional boundary nodal points in reducing the modeling error, and to evaluate the sensitivity of resulting modeling error within a boundary element from the error produced in another boundary element as a function of geometric distance. ?? 1985.

Geometry-dependent atomic multipole models for the water molecule.

PubMed

Loboda, O; Millot, C

2017-10-28

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

Geometry-dependent atomic multipole models for the water molecule

NASA Astrophysics Data System (ADS)

Loboda, O.; Millot, C.

2017-10-01

Models of atomic electric multipoles for the water molecule have been optimized in order to reproduce the electric potential around the molecule computed by ab initio calculations at the coupled cluster level of theory with up to noniterative triple excitations in an augmented triple-zeta quality basis set. Different models of increasing complexity, from atomic charges up to models containing atomic charges, dipoles, and quadrupoles, have been obtained. The geometry dependence of these atomic multipole models has been investigated by changing bond lengths and HOH angle to generate 125 molecular structures (reduced to 75 symmetry-unique ones). For several models, the atomic multipole components have been fitted as a function of the geometry by a Taylor series of fourth order in monomer coordinate displacements.

15 cm mercury multipole thruster

NASA Technical Reports Server (NTRS)

Longhurst, G. R.; Wilbur, P. J.

1978-01-01

A 15 cm multipole ion thruster was adapted for use with mercury propellant. During the optimization process three separable functions of magnetic fields within the discharge chamber were identified: (1) they define the region where the bulk of ionization takes place, (2) they influence the magnitudes and gradients in plasma properties in this region, and (3) they control impedance between the cathode and main discharge plasmas in hollow cathode thrusters. The mechanisms for these functions are discussed. Data from SERT II and cusped magnetic field thrusters are compared with those measured in the multipole thruster. The performance of this thruster is shown to be similar to that of the other two thrusters. Means of achieving further improvement in the performance of the multipole thruster are suggested.

Developments in boundary element methods - 2

NASA Astrophysics Data System (ADS)

Banerjee, P. K.; Shaw, R. P.

This book is a continuation of the effort to demonstrate the power and versatility of boundary element methods which began in Volume 1 of this series. While Volume 1 was designed to introduce the reader to a selected range of problems in engineering for which the method has been shown to be efficient, the present volume has been restricted to time-dependent problems in engineering. Boundary element formulation for melting and solidification problems in considered along with transient flow through porous elastic media, applications of boundary element methods to problems of water waves, and problems of general viscous flow. Attention is given to time-dependent inelastic deformation of metals by boundary element methods, the determination of eigenvalues by boundary element methods, transient stress analysis of tunnels and caverns of arbitrary shape due to traveling waves, an analysis of hydrodynamic loads by boundary element methods, and acoustic emissions from submerged structures.

Design of broadband time-domain impedance boundary conditions using the oscillatory-diffusive representation of acoustical models.

PubMed

Monteghetti, Florian; Matignon, Denis; Piot, Estelle; Pascal, Lucas

2016-09-01

A methodology to design broadband time-domain impedance boundary conditions (TDIBCs) from the analysis of acoustical models is presented. The derived TDIBCs are recast exclusively as first-order differential equations, well-suited for high-order numerical simulations. Broadband approximations are yielded from an elementary linear least squares optimization that is, for most models, independent of the absorbing material geometry. This methodology relies on a mathematical technique referred to as the oscillatory-diffusive (or poles and cuts) representation, and is applied to a wide range of acoustical models, drawn from duct acoustics and outdoor sound propagation, which covers perforates, semi-infinite ground layers, as well as cavities filled with a porous medium. It is shown that each of these impedance models leads to a different TDIBC. Comparison with existing numerical models, such as multi-pole or extended Helmholtz resonator, provides insights into their suitability. Additionally, the broadly-applicable fractional polynomial impedance models are analyzed using fractional calculus.

Microfabrication of low-loss lumped-element Josephson circuits for non-reciprocal and parametric devices

NASA Astrophysics Data System (ADS)

Cicak, Katarina; Lecocq, Florent; Ranzani, Leonardo; Peterson, Gabriel A.; Kotler, Shlomi; Teufel, John D.; Simmonds, Raymond W.; Aumentado, Jose

Recent developments in coupled mode theory have opened the doors to new nonreciprocal amplification techniques that can be directly leveraged to produce high quantum efficiency in current measurements in microwave quantum information. However, taking advantage of these techniques requires flexible multi-mode circuit designs comprised of low-loss materials that can be implemented using common fabrication techniques. In this talk we discuss the design and fabrication of a new class of multi-pole lumped-element superconducting parametric amplifiers based on Nb/Al-AlOx/Nb Josephson junctions on silicon or sapphire. To reduce intrinsic loss in these circuits we utilize PECVD amorphous silicon as a low-loss dielectric (tanδ 5 ×10-4), resulting in nearly quantum-limited directional amplification.

Correlated isocurvature fluctuation in quintessence and suppressed cosmic microwave background anisotropies at low multipoles.

PubMed

Moroi, Takeo; Takahashi, Tomo

2004-03-05

We consider cosmic microwave background (CMB) anisotropy in models with quintessence, taking into account isocurvature fluctuation. It is shown that, if the primordial fluctuation of the quintessence has a correlation with the adiabatic density fluctuations, the CMB angular power spectrum C(l) at low multipoles can be suppressed without affecting C(l) at high multipoles. A possible scenario for generating a correlated mixture of the quintessence and adiabatic fluctuations is also discussed.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kharchenko, V.F., E-mail: vkharchenko@bitp.kiev.ua

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 determinemore » 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.« less

Electromagnetic multipole moments of the P_c^+(4380) pentaquark in light-cone QCD

NASA Astrophysics Data System (ADS)

Özdem, U.; Azizi, K.

2018-05-01

We calculate the electromagnetic multipole moments of the P_c^+(4380) pentaquark by modeling it as the diquark-diquark-antiquark and {\\bar{D}}^*Σ _c molecular state with quantum numbers J^P = 3/2^-. In particular, the magnetic dipole, electric quadrupole and magnetic octupole moments of this particle are extracted in the framework of light-cone QCD sum rule. The values of the electromagnetic multipole moments obtained via two pictures differ substantially from each other, which can be used to pin down the underlying structure of P_c^+(4380). The comparison of any future experimental data on the electromagnetic multipole moments of the P_c^+(4380) pentaquark with the results of the present work can shed light on the nature and inner quark organization of this state.

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.

Self-charging of identical grains in the absence of an external field.

PubMed

Yoshimatsu, R; Araújo, N A M; Wurm, G; Herrmann, H J; Shinbrot, T

2017-01-06

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study.

Self-charging of identical grains in the absence of an external field

NASA Astrophysics Data System (ADS)

Yoshimatsu, R.; Araújo, N. A. M.; Wurm, G.; Herrmann, H. J.; Shinbrot, T.

2017-01-01

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study.

Something from nothing: self-charging of identical grains

NASA Astrophysics Data System (ADS)

Shinbrot, Troy; Yoshimatsu, Ryuta; Nuno Araujo, Nuno; Wurm, Gerhard; Herrmann, Hans

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study. I acknowledge support from NSF/DMR, award 1404792.

Implementation of a finite-amplitude method in a relativistic meson-exchange model

NASA Astrophysics Data System (ADS)

Sun, Xuwei; Lu, Dinghui

2017-08-01

The finite-amplitude method is a feasible numerical approach to large scale random phase approximation calculations. It avoids the storage and calculation of residual interaction elements as well as the diagonalization of the RPA matrix, which will be prohibitive when the configuration space is huge. In this work we finished the implementation of a finite-amplitude method in a relativistic meson exchange mean field model with axial symmetry. The direct variation approach makes our FAM scheme capable of being extended to the multipole excitation case.

Self-charging of identical grains in the absence of an external field

PubMed Central

Yoshimatsu, R.; Araújo, N. A. M.; Wurm, G.; Herrmann, H. J.; Shinbrot, T.

2017-01-01

We investigate the electrostatic charging of an agitated bed of identical grains using simulations, mathematical modeling, and experiments. We simulate charging with a discrete-element model including electrical multipoles and find that infinitesimally small initial charges can grow exponentially rapidly. We propose a mathematical Turing model that defines conditions for exponential charging to occur and provides insights into the mechanisms involved. Finally, we confirm the predicted exponential growth in experiments using vibrated grains under microgravity, and we describe novel predicted spatiotemporal states that merit further study. PMID:28059124

Analysis of random structure-acoustic interaction problems using coupled boundary element and finite element methods

NASA Technical Reports Server (NTRS)

Mei, Chuh; Pates, Carl S., III

1994-01-01

A coupled boundary element (BEM)-finite element (FEM) approach is presented to accurately model structure-acoustic interaction systems. The boundary element method is first applied to interior, two and three-dimensional acoustic domains with complex geometry configurations. Boundary element results are very accurate when compared with limited exact solutions. Structure-interaction problems are then analyzed with the coupled FEM-BEM method, where the finite element method models the structure and the boundary element method models the interior acoustic domain. The coupled analysis is compared with exact and experimental results for a simplistic model. Composite panels are analyzed and compared with isotropic results. The coupled method is then extended for random excitation. Random excitation results are compared with uncoupled results for isotropic and composite panels.

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.

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( N 2) 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 Methodmore » (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.« less

Structural analysis according to reduced data: VIII. Refinement of the extended model of aspherical atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudka, A. P.

A program for the refinement of the model of aspherical atoms within the Stewart-Hansen-Coppens formalism has been developed. Deformation scattering up to the 8th expansion order in multipoles has been taken into account for the first time. The program was tested for 11 crystals. The effect of the result of interpolation of radial scattering curves on the model parameters is considered. The importance of introduction of multipoles of high (5th-8th) orders into the model for a number of crystals is shown. The use of the extended multipole model for a silicon crystal revealed some new specific features of the electronicmore » structure: consideration of multipoles up to the 7th order makes it possible to explain the intensity of the forbidden 222 reflection.« less

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Das, Santanu; Souradeep, Tarun, E-mail: santanud@iucaa.ernet.in, 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 tomore » 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.« less

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

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.

A locally refined rectangular grid finite element method - Application to computational fluid dynamics and computational physics

NASA Technical Reports Server (NTRS)

Young, David P.; Melvin, Robin G.; Bieterman, Michael B.; Johnson, Forrester T.; Samant, Satish S.

1991-01-01

The present FEM technique addresses both linear and nonlinear boundary value problems encountered in computational physics by handling general three-dimensional regions, boundary conditions, and material properties. The box finite elements used are defined by a Cartesian grid independent of the boundary definition, and local refinements proceed by dividing a given box element into eight subelements. Discretization employs trilinear approximations on the box elements; special element stiffness matrices are included for boxes cut by any boundary surface. Illustrative results are presented for representative aerodynamics problems involving up to 400,000 elements.

Simulation of hydrodynamically interacting particles near a no-slip boundary

NASA Astrophysics Data System (ADS)

Swan, James W.; Brady, John F.

2007-11-01

The dynamics of spherical particles near a single plane wall are computed using an extension of the Stokesian dynamics method that includes long-range many-body and pairwise lubrication interactions between the spheres and the wall in Stokes flow. Extra care is taken to ensure that the mobility and resistance tensors are symmetric, positive, and definite—something which is ineluctable for particles in low-Reynolds-number flows. We discuss why two previous simulation methods for particles near a plane wall, one using multipole expansions and the other using the Rotne-Prager tensor, fail to produce symmetric resistance and mobility tensors. Additionally, we offer some insight on how the Stokesian dynamics paradigm might be extended to study the dynamics of particles in any confining geometry.

Strong Evidence for Nucleon Resonances near 1900 MeV

DOE PAGES

Anisovich, A. V.; Burkert, V.; Hadžimehmedović, M.; ...

2017-08-11

Data on the reaction yp→K +A from the CLAS experiments are used to derive the leading multipoles, E 0+, M 1-, E 1+, and M 1+, from the production threshold to 2180 MeV in 24 slices of the invariant mass. The four multipoles are determined without any constraints. The multipoles are fitted using a multichannel L+P model that allows us to search for singularities and to extract the positions of poles on the complex energy plane in an almost model-independent method. The multipoles are also used as additional constraints in an energy-dependent analysis of a large body of pion andmore » photoinduced reactions within the Bonn-Gatchina partial wave analysis. The study confirms the existence of poles due to nucleon resonances with spin parity J P=1/2 -, 1/2 +, and 3/2 + in the region at about 1.9 GeV.« less

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.

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.

Strong Evidence for Nucleon Resonances near 1900 MeV

NASA Astrophysics Data System (ADS)

Anisovich, A. V.; Burkert, V.; Hadžimehmedović, M.; Ireland, D. G.; Klempt, E.; Nikonov, V. A.; Omerović, R.; Osmanović, H.; Sarantsev, A. V.; Stahov, J.; Švarc, A.; Thoma, U.

2017-08-01

Data on the reaction γ p →K+Λ from the CLAS experiments are used to derive the leading multipoles, E0 +, M1 -, E1 +, and M1 +, from the production threshold to 2180 MeV in 24 slices of the invariant mass. The four multipoles are determined without any constraints. The multipoles are fitted using a multichannel L +P model that allows us to search for singularities and to extract the positions of poles on the complex energy plane in an almost model-independent method. The multipoles are also used as additional constraints in an energy-dependent analysis of a large body of pion and photoinduced reactions within the Bonn-Gatchina partial wave analysis. The study confirms the existence of poles due to nucleon resonances with spin parity JP=1 /2- , 1 /2+ , and 3 /2+ in the region at about 1.9 GeV.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Luo, Y.; Li, X.; Zhang, X.

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 ofmore » 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.« less

Analytic halo approach to the bispectrum of galaxies in redshift space

NASA Astrophysics Data System (ADS)

Yamamoto, Kazuhiro; Nan, Yue; Hikage, Chiaki

2017-02-01

We present an analytic formula for the galaxy bispectrum in redshift space on the basis of the halo approach description with the halo occupation distribution of central galaxies and satellite galaxies. This work is an extension of a previous work on the galaxy power spectrum, which illuminated the significant contribution of satellite galaxies to the higher multipole spectrum through the nonlinear redshift space distortions of their random motions. Behaviors of the multipoles of the bispectrum are compared with results of numerical simulations assuming a halo occupation distribution of the low-redshift (LOWZ) sample of the Sloan Digital Sky Survey (SDSS) III baryon oscillation spectroscopic survey (BOSS) survey. Also presented are analytic approximate formulas for the multipoles of the bispectrum, which is useful to understanding their characteristic properties. We demonstrate that the Fingers of God effect is quite important for the higher multipoles of the bispectrum in redshift space, depending on the halo occupation distribution parameters.

Rare-Earth Fourth-Order Multipole Moment in Cubic ErCo2 Probed by Linear Dichroism in Core-Level Photoemission

NASA Astrophysics Data System (ADS)

Abozeed, Amina A.; Kadono, Toshiharu; Sekiyama, Akira; Fujiwara, Hidenori; Higashiya, Atsushi; Yamasaki, Atsushi; Kanai, Yuina; Yamagami, Kohei; Tamasaku, Kenji; Yabashi, Makina; Ishikawa, Tetsuya; Andreev, Alexander V.; Wada, Hirofumi; Imada, Shin

2018-03-01

We developed a method to experimentally quantify the fourth-order multipole moment of the rare-earth 4f orbital. Linear dichroism (LD) in the Er 3d5/2 core-level photoemission spectra of cubic ErCo2 was measured using bulk-sensitive hard X-ray photoemission spectroscopy. Theoretical calculation reproduced the observed LD, and the result showed that the observed result does not contradict the suggested Γ 83 ground state. Theoretical calculation further showed a linear relationship between the LD size and the size of the fourth-order multipole moment of the Er3+ ion, which is proportional to the expectation value < O40 + 5O44> , where Onm are the Stevens operators. These analyses indicate that the LD in 3d photoemission spectra can be used to quantify the average fourth-order multipole moment of rare-earth atoms in a cubic crystal electric field.

Electron beam control for barely separated beams

DOEpatents

Douglas, David R.; Ament, Lucas J. P.

2017-04-18

A method for achieving independent control of multiple beams in close proximity to one another, such as in a multi-pass accelerator where coaxial beams are at different energies, but moving on a common axis, and need to be split into spatially separated beams for efficient recirculation transport. The method for independent control includes placing a magnet arrangement in the path of the barely separated beams with the magnet arrangement including at least two multipole magnets spaced closely together and having a multipole distribution including at least one odd multipole and one even multipole. The magnetic fields are then tuned to cancel out for a first of the barely separated beams to allow independent control of the second beam with common magnets. The magnetic fields may be tuned to cancel out either the dipole component or tuned to cancel out the quadrupole component in order to independently control the separate beams.

Measurement of the generalized form factors near threshold via γ*p→nπ+ at high Q2

NASA Astrophysics Data System (ADS)

Park, K.; Gothe, R. W.; Adhikari, K. P.; Adikaram, D.; Anghinolfi, M.; Baghdasaryan, H.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Bennett, R. P.; Biselli, A. S.; Bookwalter, C.; Boiarinov, S.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Djalali, C.; Doughty, D.; Dupre, R.; El Alaoui, A.; El Fassi, L.; Eugenio, P.; Fedotov, G.; Fradi, A.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Golovatch, E.; Graham, L.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Heddle, D.; Hicks, K.; Holtrop, M.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ishkhanov, B. S.; Isupov, E. L.; Jenkins, D.; Jo, H. S.; Joo, K.; Kalantarians, N.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Kubarovsky, A.; Kubarovsky, V.; Kuhn, S. E.; Kuleshov, S. V.; Kvaltine, N. D.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Markov, N.; Mayer, M.; McKinnon, B.; Mestayer, M. D.; Meyer, C. A.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Nasseripour, R.; Niccolai, S.; Niculescu, G.; Niculescu, I.; Osipenko, M.; Ostrovidov, A. I.; Paolone, M.; Pappalardo, L.; Paremuzyan, R.; Park, S.; Pereira, S. Anefalos; Phelps, E.; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Prok, Y.; Ricco, G.; Rimal, D.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stepanyan, S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Tang, W.; Taylor, C. E.; Tian, Y.; Tkachenko, S.; Trivedi, A.; Ungaro, M.; Vernarsky, B.; Vlassov, A. V.; Voutier, E.; Watts, D. P.; Weygand, D. P.; Wood, M. H.; Zachariou, N.; Zhao, B.; Zhao, Z. W.

2012-03-01

We report the first extraction of the pion-nucleon multipoles near the production threshold for the nπ+ channel at relatively high momentum transfer (Q2 up to 4.2 GeV2). The dominance of the s-wave transverse multipole (E0+), expected in this region, allowed us to access the generalized form factor G1 within the light-cone sum-rule (LCSR) framework as well as the axial form factor GA. The data analyzed in this work were collected by the nearly 4π CEBAF Large Acceptance Spectrometer (CLAS) using a 5.754-GeV electron beam on a proton target. The differential cross section and the π-N multipole E0+/GD were measured using two different methods, the LCSR and a direct multipole fit. The results from the two methods are found to be consistent and almost Q2 independent.

Large-scale galactic motions: test of the Dipole Repeller model with the RFGC galaxies data

NASA Astrophysics Data System (ADS)

Parnovsky, S.

2017-06-01

The paper "The Dipole Repeller" in Nature Astronomy by Hoffman et al. state that the local large-scale galactic flow is dominated by a single attractor - associated with the Shapley Concentration - and a single previously unidentified repeller. We check this hypothesis using the data for 1459 galaxies from RFGC catalogue with distances up to 100 h-1 Mpc. We compared the models with multipole velocity field for pure Hubble expansion and dipole, quadrupole and octopole motion with the models with two attractors in the regions indicated by Hoffman et al with the multipole velocity field background. The results do not support the hypothesis, but does not contradict it. In any case, the inclusion of the following multipole is more effective than the addition of two attractors. Estimations of excess mass of attractors vary greatly, even changing their sign depending on the highest multipole used in model.

Visual Multipoles And The Assessment Of Visual Sensitivity To Displayed Images

NASA Astrophysics Data System (ADS)

Klein, Stanley A.

1989-08-01

The contrast sensitivity function (CSF) is widely used to specify the sensitivity of the visual system. Each point of the CSF specifies the amount of contrast needed to detect a sinusoidal grating of a given spatial frequency. This paper describes a set of five mathematically related visual patterns, called "multipoles," that should replace the CSF for measuring visual performance. The five patterns (ramp, edge, line, dipole and quadrupole) are localized in space rather than being spread out as sinusoidal gratings. The multipole sensitivity of the visual system provides an alternative characterization that complements the CSF in addition to offering several advantages. This paper provides an overview of the properties and uses of the multipole stimuli. This paper is largely a summary of several unpublished manuscripts with excerpts from them. Derivations and full references are omitted here. Please write me if you would like the full manuscripts.

Particle Tracking on the BNL Relativistic Heavy Ion Collider

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dell, G. F.

1986-08-07

Tracking studies including the effects of random multipole errors as well as the effects of random and systematic multipole errors have been made for RHIC. Initial results for operating at an off diagonal working point are discussed.

Traction free finite elements with the assumed stress hybrid model. M.S. Thesis, 1981

NASA Technical Reports Server (NTRS)

Kafie, Kurosh

1991-01-01

An effective approach in the finite element analysis of the stress field at the traction free boundary of a solid continuum was studied. Conventional displacement and assumed stress finite elements were used in the determination of stress concentrations around circular and elliptical holes. Specialized hybrid elements were then developed to improve the satisfaction of prescribed traction boundary conditions. Results of the stress analysis indicated that finite elements which exactly satisfy the free stress boundary conditions are the most accurate and efficient in such problems. A general approach for hybrid finite elements which incorporate traction free boundaries of arbitrary geometry was formulated.

Evidence for a single impact at the Cretaceous-Tertiary boundary from trace elements

NASA Technical Reports Server (NTRS)

Gilmour, Iain; Anders, Edward

1988-01-01

Not only meteoritic elements (Ir, Ni, Au, Pt metals), but also some patently non-meteoritic elements (As, Sb) are enriched at the K-T boundary. Eight enriched elements at 7 K-T sites were compared and it was found that: All have fairly constant proportions to Ir and Kilauea (invoked as an example of a volcanic source of Ir by opponents of the impact theory) has too little of 7 of these 8 elements to account for the boundary enrichments. The distribution of trace elements at the K-T boundary was reexamined using data from 11 sites for which comprehensive are available. The meteoritic component can be assessed by first normalizing the data to Ir, the most obviously extraterrestrial element, and then to Cl chondrites. The double normalization reduces the concentration range from 11 decades to 5 and also facilitates the identification of meteoritic elements. At sites where trace elements were analyzed in sub-divided samples of boundary clay, namely, Caravaca (SP), Stevns Klint (DK), Flaxbourne River (NZ) and Woodside Creek (NZ), Sb, As and Zn are well correlated with Ir across the boundary implying a common deposition mechanism. Elemental carbon is also enriched by up to 10,000 x in boundary clay from 5 K-T sides and is correlated with Ir across the boundary at Woodside Creek. While biomass would appear to be the primary fuel source for this carbon a contribution from a fossil fuel source may be necessary in order to account for the observed C abundance.

Improved design of special boundary elements for T-shaped reinforced concrete walls

NASA Astrophysics Data System (ADS)

Ji, Xiaodong; Liu, Dan; Qian, Jiaru

2017-01-01

This study examines the design provisions of the Chinese GB 50011-2010 code for seismic design of buildings for the special boundary elements of T-shaped reinforced concrete walls and proposes an improved design method. Comparison of the design provisions of the GB 50011-2010 code and those of the American code ACI 318-14 indicates a possible deficiency in the T-shaped wall design provisions in GB 50011-2010. A case study of a typical T-shaped wall designed in accordance with GB 50011-2010 also indicates the insufficient extent of the boundary element at the non-flange end and overly conservative design of the flange end boundary element. Improved designs for special boundary elements of T-shaped walls are developed using a displacement-based method. The proposed design formulas produce a longer boundary element at the non-flange end and a shorter boundary element at the flange end, relative to those of the GB 50011-2010 provisions. Extensive numerical analysis indicates that T-shaped walls designed using the proposed formulas develop inelastic drift of 0.01 for both cases of the flange in compression and in tension.

Magnetic measurements of the 12-pole trim magnets for the 200 MeV compact synchrotron XLS at the National Synchrotron Light Source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krishnaswamy, J.; Kalsi, S.; Hsieh, H.

1991-01-01

Magnetic measurements performed on the 12-pole trim magnets is described including Hall probe measurements to verify symmetry of the field and, rotating coil measurements to map the multipoles. The rotating coil measurements were carried out using a HP Dynamic Signal Analyzer. Excited as a quadrupole the dominant error multipole is the 20th pole and excited as a sextrupole the dominant error multipole is the 18th pole. Reasonable agreement was found between the Hall probe measurements and the rotating coil measurements. 2 refs., 5 figs.

Bright-type and dark-type vector solitons of the (2 + 1)-dimensional spatially modulated quintic nonlinear Schrödinger equation in nonlinear optics and Bose-Einstein condensate

NASA Astrophysics Data System (ADS)

Wu, Hong-Yu; Jiang, Li-Hong

2018-03-01

We study a (2 + 1) -dimensional N -coupled quintic nonlinear Schrödinger equation with spatially modulated nonlinearity and transverse modulation in nonlinear optics and Bose-Einstein condensate, and obtain bright-type and dark-type vector multipole as well as vortex soliton solutions. When the modulation depth q is fixed as 0 and 1, we can construct vector multipole and vortex solitons, respectively. Based on these solutions, we investigate the form and phase characteristics of vector multipole and vortex solitons.

Newman-Penrose constants of the Kerr-Newman metric

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong Xuefei; Shang Yu; Bai Shan

The Newman-Unti formalism of the Kerr-Newman metric near future null infinity is developed, with which the Newman-Penrose constants for both the gravitational and electromagnetic fields of the Kerr-Newman metric are computed and shown to be zero. The multipole structure near future null infinity in the sense of Janis-Newman of the Kerr-Newman metric is then further studied. It is found that up to the 2{sup 4}-pole, modulo a constant dependent upon the order of the pole, these multipole moments agree with those of Geroch-Hansen multipole moments defined at spatial infinity.

Multipole-Based Cable Braid Electromagnetic Penetration Model: Electric Penetration Case

DOE PAGES

Campione, Salvatore; Warne, Larry K.; Langston, William L.; ...

2017-07-11

In this paper, we investigate the electric penetration case of the first principles multipole-based cable braid electromagnetic penetration model reported in the Progress in Electromagnetics Research B 66, 63–89 (2016). We first analyze the case of a 1-D array of wires: this is a problem which is interesting on its own, and we report its modeling based on a multipole-conformal mapping expansion and extension by means of Laplace solutions in bipolar coordinates. We then compare the elastance (inverse of capacitance) results from our first principles cable braid electromagnetic penetration model to that obtained using the multipole-conformal mapping bipolar solution. Thesemore » results are found in a good agreement up to a radius to half spacing ratio of 0.6, demonstrating a robustness needed for many commercial cables. We then analyze realistic cable implementations without dielectrics and compare the results from our first principles braid electromagnetic penetration model to the semiempirical results reported by Kley in the IEEE Transactions on Electromagnetic Compatibility 35, 1–9 (1993). Finally, although we find results on the same order of magnitude of Kley's results, the full dependence on the actual cable geometry is accounted for only in our proposed multipole model which, in addition, enables us to treat perturbations from those commercial cables measured.« less

Multipole-Based Cable Braid Electromagnetic Penetration Model: Electric Penetration Case

DOE Office of Scientific and Technical Information (OSTI.GOV)

Campione, Salvatore; Warne, Larry K.; Langston, William L.

In this paper, we investigate the electric penetration case of the first principles multipole-based cable braid electromagnetic penetration model reported in the Progress in Electromagnetics Research B 66, 63–89 (2016). We first analyze the case of a 1-D array of wires: this is a problem which is interesting on its own, and we report its modeling based on a multipole-conformal mapping expansion and extension by means of Laplace solutions in bipolar coordinates. We then compare the elastance (inverse of capacitance) results from our first principles cable braid electromagnetic penetration model to that obtained using the multipole-conformal mapping bipolar solution. Thesemore » results are found in a good agreement up to a radius to half spacing ratio of 0.6, demonstrating a robustness needed for many commercial cables. We then analyze realistic cable implementations without dielectrics and compare the results from our first principles braid electromagnetic penetration model to the semiempirical results reported by Kley in the IEEE Transactions on Electromagnetic Compatibility 35, 1–9 (1993). Finally, although we find results on the same order of magnitude of Kley's results, the full dependence on the actual cable geometry is accounted for only in our proposed multipole model which, in addition, enables us to treat perturbations from those commercial cables measured.« less

Boundary element analyses for sound transmission loss of panels.

PubMed

Zhou, Ran; Crocker, Malcolm J

2010-02-01

The sound transmission characteristics of an aluminum panel and two composite sandwich panels were investigated by using two boundary element analyses. The effect of air loading on the structural behavior of the panels is included in one boundary element analysis, by using a light-fluid approximation for the eigenmode series to evaluate the structural response. In the other boundary element analysis, the air loading is treated as an added mass. The effect of the modal energy loss factor on the sound transmission loss of the panels was investigated. Both boundary element analyses were used to study the sound transmission loss of symmetric sandwich panels excited by a random incidence acoustic field. A classical wave impedance analysis was also used to make sound transmission loss predictions for the two foam-filled honeycomb sandwich panels. Comparisons between predictions of sound transmission loss for the two foam-filled honeycomb sandwich panels excited by a random incidence acoustic field obtained from the wave impedance analysis, the two boundary element analyses, and experimental measurements are presented.

Order in dense hydrogen at low temperatures

PubMed Central

Edwards, B.; Ashcroft, N. W.

2004-01-01

By increase in density, impelled by pressure, the electronic energy bands in dense hydrogen attain significant widths. Nevertheless, arguments can be advanced suggesting that a physically consistent description of the general consequences of this electronic structure can still be constructed from interacting but state-dependent multipoles. These reflect, in fact self-consistently, a disorder-induced localization of electron states partially manifesting the effects of proton dynamics; they retain very considerable spatial inhomogeneity (as they certainly do in the molecular limit). This description, which is valid provided that an overall energy gap has not closed, leads at a mean-field level to the expected quadrupolar coupling, but also for certain structures to the eventual emergence of dipolar terms and their coupling when a state of broken charge symmetry is developed. A simple Hamiltonian incorporating these basic features then leads to a high-density, low-temperature phase diagram that appears to be in substantial agreement with experiment. In particular, it accounts for the fact that whereas the phase I–II phase boundary has a significant isotope dependence, the phase II–III boundary has very little. PMID:15028839

A finite element conjugate gradient FFT method for scattering

NASA Technical Reports Server (NTRS)

Collins, Jeffery D.; Ross, Dan; Jin, J.-M.; Chatterjee, A.; Volakis, John L.

1991-01-01

Validated results are presented for the new 3D body of revolution finite element boundary integral code. A Fourier series expansion of the vector electric and mangnetic fields is employed to reduce the dimensionality of the system, and the exact boundary condition is employed to terminate the finite element mesh. The mesh termination boundary is chosen such that is leads to convolutional boundary operatores of low O(n) memory demand. Improvements of this code are discussed along with the proposed formulation for a full 3D implementation of the finite element boundary integral method in conjunction with a conjugate gradiant fast Fourier transformation (CGFFT) solution.

Computing Fiber/Matrix Interfacial Effects In SiC/RBSN

NASA Technical Reports Server (NTRS)

Goldberg, Robert K.; Hopkins, Dale A.

1996-01-01

Computational study conducted to demonstrate use of boundary-element method in analyzing effects of fiber/matrix interface on elastic and thermal behaviors of representative laminated composite materials. In study, boundary-element method implemented by Boundary Element Solution Technology - Composite Modeling System (BEST-CMS) computer program.

Controlling the stability of nonlinear optical modes via electromagnetically induced transparency

NASA Astrophysics Data System (ADS)

Zhang, Kun; Liang, Yi-zeng; Lin, Ji; Li, Hui-jun

2018-02-01

We propose a scheme to generate and stabilize the high-dimensional spatial solitons via electromagnetically induced transparency (EIT). The system we consider is a resonant atomic ensemble having Λ configuration. We illustrate that under EIT conditions the equation satisfied by the probe field envelope is reduced to a saturable nonlinear Schrödinger equation with the trapping potential, provided by a far-detuned laser field and a random magnetic field. We present high-dimensional soliton solutions exhibiting many interesting characteristics, including diversity (i.e., many different types of soliton solutions can be found, including bright, ring multipole bright, ring multipole defect mode, multiring bright, multiring defect mode, and vortices solitons), the phase transition between bright soliton and higher-order defect modes (i.e., the phase transition can be realized by controlling the nonlinear coefficient or the intensity of the trapping potential), and stability (i.e., various solitons can be stabilized by the Gaussian potential provided by the far detuned laser field, or the random potential provided by the magnetic field). We also find that some solitons are the extension of the linear eigenmode, whereas others entirely derive from the role of nonlinearity. Compared with previous studies, we not only show the diverse soliton solutions in the same system but also find the boundary of the phase transition for the type of solitons. In addition, we present the possibility of using the random potential to stabilize various solitons and vortices.

A fast platform for simulating semi-flexible fiber suspensions applied to cell mechanics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nazockdast, Ehssan, E-mail: ehssan@cims.nyu.edu; Center for Computational Biology, Simons Foundation, New York, NY 10010; Rahimian, Abtin, E-mail: arahimian@acm.org

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),more » 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 semi-flexible fibers.« less

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 semi-flexible fibers.

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

Measurement of the generalized form factors near threshold via γ *p → nπ + at high Q 2

DOE PAGES

Park, K.; Adhikari, K. P.; Adikaram, D.; ...

2012-03-26

We report the first extraction of the pion-nucleon multipoles near the production threshold for the nπ + channel at relatively high momentum transfer (Q 2 up to 4.2 GeV 2). The dominance of the s-wave transverse multipole (E 0+), expected in this region, allowed us to access the generalized form factor G 1 within the light-cone sum rule (LCSR) framework as well as the axial form factor G A. The data analyzed in this work were collected by the nearly 4π CEBAF Large Acceptance Spectrometer (CLAS) using a 5.754-GeV electron beam on a proton target. The differential cross section andmore » the π-N multipole E 0+/G D were measured using two different methods, the LCSR and a direct multipole fit. The results from the two methods are found to be consistent and almost Q 2 independent.« less

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.

Pearson's random walk in the space of the CMB phases: Evidence for parity asymmetry

NASA Astrophysics Data System (ADS)

Hansen, M.; Frejsel, A. M.; Kim, J.; Naselsky, P.; Nesti, F.

2011-05-01

The temperature fluctuations of the cosmic microwave background (CMB) are supposed to be distributed randomly in both magnitude and phase, following to the simplest model of inflation. In this paper, we look at the odd and even multipoles of the spherical harmonic decomposition of the CMB, and the different characteristics of these, giving rise to a parity asymmetry. We compare the even and odd multipoles in the CMB power spectrum, and also the even and odd mean angles. We find for the multipoles of the power spectrum that there is power excess in odd multipoles, compared to even ones, meaning that we have a parity asymmetry. Further, for the phases, we present a random walk for the mean angles, and find a significant separation for even/odd mean angles, especially so for galactic coordinates. This is further tested and confirmed with a directional parity test, comparing the parity asymmetry in galactic and ecliptic coordinates.

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.

Efficient Parallel Formulations of Hierarchical Methods and Their Applications

NASA Astrophysics Data System (ADS)

Grama, Ananth Y.

1996-01-01

Hierarchical methods such as the Fast Multipole Method (FMM) and Barnes-Hut (BH) are used for rapid evaluation of potential (gravitational, electrostatic) fields in particle systems. They are also used for solving integral equations using boundary element methods. The linear systems arising from these methods are dense and are solved iteratively. Hierarchical methods reduce the complexity of the core matrix-vector product from O(n^2) to O(n log n) and the memory requirement from O(n^2) to O(n). We have developed highly scalable parallel formulations of a hybrid FMM/BH method that are capable of handling arbitrarily irregular distributions. We apply these formulations to astrophysical simulations of Plummer and Gaussian galaxies. We have used our parallel formulations to solve the integral form of the Laplace equation. We show that our parallel hierarchical mat-vecs yield high efficiency and overall performance even on relatively small problems. A problem containing approximately 200K nodes takes under a second to compute on 256 processors and yet yields over 85% efficiency. The efficiency and raw performance is expected to increase for bigger problems. For the 200K node problem, our code delivers about 5 GFLOPS of performance on a 256 processor T3D. This is impressive considering the fact that the problem has floating point divides and roots, and very little locality resulting in poor cache performance. A dense matrix-vector product of the same dimensions would require about 0.5 TeraBytes of memory and about 770 TeraFLOPS of computing speed. Clearly, if the loss in accuracy resulting from the use of hierarchical methods is acceptable, our code yields significant savings in time and memory. We also study the convergence of a GMRES solver built around this mat-vec. We accelerate the convergence of the solver using three preconditioning techniques: diagonal scaling, block-diagonal preconditioning, and inner-outer preconditioning. We study the performance and parallel efficiency of these preconditioned solvers. Using this solver, we solve dense linear systems with hundreds of thousands of unknowns. Solving a 105K unknown problem takes about 10 minutes on a 64 processor T3D. Until very recently, boundary element problems of this magnitude could not even be generated, let alone solved.

A Curved, Elastostatic Boundary Element for Plane Anisotropic Structures

NASA Technical Reports Server (NTRS)

Smeltzer, Stanley S.; Klang, Eric C.

2001-01-01

The plane-stress equations of linear elasticity are used in conjunction with those of the boundary element method to develop a novel curved, quadratic boundary element applicable to structures composed of anisotropic materials in a state of plane stress or plane strain. The curved boundary element is developed to solve two-dimensional, elastostatic problems of arbitrary shape, connectivity, and material type. As a result of the anisotropy, complex variables are employed in the fundamental solution derivations for a concentrated unit-magnitude force in an infinite elastic anisotropic medium. Once known, the fundamental solutions are evaluated numerically by using the known displacement and traction boundary values in an integral formulation with Gaussian quadrature. All the integral equations of the boundary element method are evaluated using one of two methods: either regular Gaussian quadrature or a combination of regular and logarithmic Gaussian quadrature. The regular Gaussian quadrature is used to evaluate most of the integrals along the boundary, and the combined scheme is employed for integrals that are singular. Individual element contributions are assembled into the global matrices of the standard boundary element method, manipulated to form a system of linear equations, and the resulting system is solved. The interior displacements and stresses are found through a separate set of auxiliary equations that are derived using an Airy-type stress function in terms of complex variables. The capabilities and accuracy of this method are demonstrated for a laminated-composite plate with a central, elliptical cutout that is subjected to uniform tension along one of the straight edges of the plate. Comparison of the boundary element results for this problem with corresponding results from an analytical model show a difference of less than 1%.

Karhunen Loève approximation of random fields by generalized fast multipole methods

NASA Astrophysics Data System (ADS)

Schwab, Christoph; Todor, Radu Alexandru

2006-09-01

KL approximation of a possibly instationary random field a( ω, x) ∈ L2( Ω, d P; L∞( D)) subject to prescribed meanfield Ea(x)=∫a(ω,x) dP(ω) and covariance Va(x,x')=∫(a(ω,x)-Ea(x))(a(ω,x')-Ea(x')) dP(ω) in a polyhedral domain D⊂Rd is analyzed. We show how for stationary covariances Va( x, x') = ga(| x - x'|) with ga( z) analytic outside of z = 0, an M-term approximate KL-expansion aM( ω, x) of a( ω, x) can be computed in log-linear complexity. The approach applies in arbitrary domains D and for nonseparable covariances Ca. It involves Galerkin approximation of the KL eigenvalue problem by discontinuous finite elements of degree p ⩾ 0 on a quasiuniform, possibly unstructured mesh of width h in D, plus a generalized fast multipole accelerated Krylov-Eigensolver. The approximate KL-expansion aM( x, ω) of a( x, ω) has accuracy O(exp(- bM1/ d)) if ga is analytic at z = 0 and accuracy O( M- k/ d) if ga is Ck at zero. It is obtained in O( MN(log N) b) operations where N = O( h- d).

Internal conversion coefficients of high multipole transitions: Experiment and theories

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerl, J.; Vijay Sai, K.; Sainath, M.

A compilation of the available experimental internal conversion coefficients (ICCs), {alpha}{sub T}, {alpha}{sub K}, {alpha}{sub L}, and ratios K/L and K/LM of high multipole (L > 2) transitions for a number of elements in the range 21 {<=} Z {<=} 94 is presented. Our listing of experimental data includes 194 data sets on 110 E3 transitions, 10 data sets on 6 E4 transitions, 11 data sets on 7 E5 transitions, 38 data sets on 21 M3 transitions, and 132 data sets on 68 M4 transitions. Data with less than 10% experimental uncertainty have been selected for comparison with the theoreticalmore » values of Hager and Seltzer [R.S. Hager, E.C. Seltzer, Nucl. Data Tables A 4 (1968) 1], Rosel et al. [F. Roesel, H.M. Fries, K. Alder, H.C. Pauli, At. Data Nucl. Data Tables 21 (1978) 91], and BRICC. The relative percentage deviations (%{delta}) have been calculated for each of the above theories and the averages (%{delta}-bar) are estimated. The Band et al. [I.M. Band, M.B. Trzhaskovskaya, C.W. Nestor Jr., P.O. Tikkanen, S. Raman, At. Data Nucl. Data Tables 81 (2002) 1] tables, using the BRICC interpolation code, are seen to give theoretical ICCs closest to experimental values.« less

Emergent odd-parity multipoles and magnetoelectric effects on a diamond structure: Implication for the 5 d transition metal oxides A OsO4 (A =K ,Rb, and Cs)

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-01-01

We report our theoretical predictions on the linear magnetoelectric (ME) effects originating from odd-parity multipoles associated with spontaneous spin and orbital ordering on a diamond structure. We derive a two-orbital model for d electrons in eg orbitals by including the effective spin-orbit coupling which arises from the mixing between eg and t2 g orbitals. We show that the model acquires a net antisymmetric spin-orbit coupling once staggered spin and orbital orders occur spontaneously. The staggered orders are accompanied by odd-parity multipoles: magnetic monopole, quadrupoles, and toroidal dipoles. We classify the types of the odd-parity multipoles according to the symmetry of the spin and orbital orders. Furthermore, by computing the ME tensor using the linear response theory, we show that the staggered orders induce a variety of the linear ME responses. We elaborate all possible ME responses for each staggered order, which are useful to identify the order parameter and to detect the odd-parity multipoles by measuring the ME effects. We also elucidate the effect of lowering symmetry by a tetragonal distortion, which leads to richer ME responses. The implications of our results are discussed for the 5 d transition metal oxides, A OsO4 (A =K,Rb, and Cs) , in which the order parameters are not fully identified.

Artificial Boundary Conditions for Finite Element Model Update and Damage Detection

DTIC Science & Technology

2017-03-01

BOUNDARY CONDITIONS FOR FINITE ELEMENT MODEL UPDATE AND DAMAGE DETECTION by Emmanouil Damanakis March 2017 Thesis Advisor: Joshua H. Gordis...REPORT TYPE AND DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE ARTIFICIAL BOUNDARY CONDITIONS FOR FINITE ELEMENT MODEL UPDATE AND DAMAGE DETECTION...release. Distribution is unlimited. 12b. DISTRIBUTION CODE 13. ABSTRACT (maximum 200 words) In structural engineering, a finite element model is often

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ochiai, Yoshihiro

Heat-conduction analysis under steady state without heat generation can easily be treated by the boundary element method. However, in the case with heat conduction with heat generation can approximately be solved without a domain integral by an improved multiple-reciprocity boundary element method. The convention multiple-reciprocity boundary element method is not suitable for complicated heat generation. In the improved multiple-reciprocity boundary element method, on the other hand, the domain integral in each step is divided into point, line, and area integrals. In order to solve the problem, the contour lines of heat generation, which approximate the actual heat generation, are used.

Modeling of Structural-Acoustic Interaction Using Coupled FE/BE Method and Control of Interior Acoustic Pressure Using Piezoelectric Actuators

NASA Technical Reports Server (NTRS)

Mei, Chuh; Shi, Yacheng

1997-01-01

A coupled finite element (FE) and boundary element (BE) approach is presented to model full coupled structural/acoustic/piezoelectric systems. The dual reciprocity boundary element method is used so that the natural frequencies and mode shapes of the coupled system can be obtained, and to extend this approach to time dependent problems. The boundary element method is applied to interior acoustic domains, and the results are very accurate when compared with limited exact solutions. Structural-acoustic problems are then analyzed with the coupled finite element/boundary element method, where the finite element method models the structural domain and the boundary element method models the acoustic domain. Results for a system consisting of an isotropic panel and a cubic cavity are in good agreement with exact solutions and experiment data. The response of a composite panel backed cavity is then obtained. The results show that the mass and stiffness of piezoelectric layers have to be considered. The coupled finite element and boundary element equations are transformed into modal coordinates, which is more convenient for transient excitation. Several transient problems are solved based on this formulation. Two control designs, a linear quadratic regulator (LQR) and a feedforward controller, are applied to reduce the acoustic pressure inside the cavity based on the equations in modal coordinates. The results indicate that both controllers can reduce the interior acoustic pressure and the plate deflection.

A finite element-boundary integral method for scattering and radiation by two- and three-dimensional structures

NASA Technical Reports Server (NTRS)

Jin, Jian-Ming; Volakis, John L.; Collins, Jeffery D.

1991-01-01

A review of a hybrid finite element-boundary integral formulation for scattering and radiation by two- and three-composite structures is presented. In contrast to other hybrid techniques involving the finite element method, the proposed one is in principle exac, and can be implemented using a low O(N) storage. This is of particular importance for large scale applications and is a characteristic of the boundary chosen to terminate the finite-element mesh, usually as close to the structure as possible. A certain class of these boundaries lead to convolutional boundary integrals which can be evaluated via the fast Fourier transform (FFT) without a need to generate a matrix; thus, retaining the O(N) storage requirement.

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

PubMed

Coles, Jonathan P; Masella, Michel

2015-01-14

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.

Highly parallel demagnetization field calculation using the fast multipole method on tetrahedral meshes with continuous sources

NASA Astrophysics Data System (ADS)

Palmesi, P.; Exl, L.; Bruckner, F.; Abert, C.; Suess, D.

2017-11-01

The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Computational improvements can relieve problems related to this bottleneck. This work presents an efficient implementation of the Fast Multipole Method [FMM] for the magnetic scalar potential as used in micromagnetics. The novelty lies in extending FMM to linearly magnetized tetrahedral sources making it interesting also for other areas of computational physics. We treat the near field directly and in use (exact) numerical integration on the multipole expansion in the far field. This approach tackles important issues like the vectorial and continuous nature of the magnetic field. By using FMM the calculations scale linearly in time and memory.

Testing statistical isotropy in cosmic microwave background polarization maps

NASA Astrophysics Data System (ADS)

Rath, Pranati K.; Samal, Pramoda Kumar; Panda, Srikanta; Mishra, Debesh D.; Aluri, Pavan K.

2018-04-01

We apply our symmetry based Power tensor technique to test conformity of PLANCK Polarization maps with statistical isotropy. On a wide range of angular scales (l = 40 - 150), our preliminary analysis detects many statistically anisotropic multipoles in foreground cleaned full sky PLANCK polarization maps viz., COMMANDER and NILC. We also study the effect of residual foregrounds that may still be present in the Galactic plane using both common UPB77 polarization mask, as well as the individual component separation method specific polarization masks. However, some of the statistically anisotropic modes still persist, albeit significantly in NILC map. We further probed the data for any coherent alignments across multipoles in several bins from the chosen multipole range.

A boundary element alternating method for two-dimensional mixed-mode fracture problems

NASA Technical Reports Server (NTRS)

Raju, I. S.; Krishnamurthy, T.

1992-01-01

A boundary element alternating method, denoted herein as BEAM, is presented for two dimensional fracture problems. This is an iterative method which alternates between two solutions. An analytical solution for arbitrary polynomial normal and tangential pressure distributions applied to the crack faces of an embedded crack in an infinite plate is used as the fundamental solution in the alternating method. A boundary element method for an uncracked finite plate is the second solution. For problems of edge cracks a technique of utilizing finite elements with BEAM is presented to overcome the inherent singularity in boundary element stress calculation near the boundaries. Several computational aspects that make the algorithm efficient are presented. Finally, the BEAM is applied to a variety of two dimensional crack problems with different configurations and loadings to assess the validity of the method. The method gives accurate stress intensity factors with minimal computing effort.

Near-threshold photoionization of hydrogenlike uranium studied in ion-atom collisions via the time-reversed process.

PubMed

Stöhlker, T; Ma, X; Ludziejewski, T; Beyer, H F; Bosch, F; Brinzanescu, O; Dunford, R W; Eichler, J; Hagmann, S; Ichihara, A; Kozhuharov, C; Krämer, A; Liesen, D; Mokler, P H; Stachura, Z; Swiat, P; Warczak, A

2001-02-05

Radiative electron capture, the time-reversed photoionization process occurring in ion-atom collisions, provides presently the only access to photoionization studies for very highly charged ions. By applying the deceleration mode of the ESR storage ring, we studied this process in low-energy collisions of bare uranium ions with low- Z target atoms. This technique allows us to extend the current information about photoionization to much lower energies than those accessible for neutral heavy elements in the direct reaction channel. The results prove that for high- Z systems, higher-order multipole contributions and magnetic corrections persist even at energies close to the threshold.

Intermediate Nuclear Structure for 2v 2{beta} Decay of {sup 48}Ca Studied by (p, n) and (n, p) Reactions at 300 MeV

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakai, H.; Yako, K.

2009-08-26

Angular distributions of the double differential cross sections for the {sup 48}Ca(p,n) and the {sup 48}Ti(n,p) reactions were measured at 300 MeV. A multipole decomposition technique was applied to the spectra to extract the Gamow-Teller (GT) transition strengths. In the (n, p) spectrum beyond 8 MeV excitation energy extra B(GT{sup +}) strengths which are not predicted by the shell model calculation. This extra B(GT{sup +}) strengths significantly contribute to the nuclear matrix element of the 2v2{beta}-decay.

The complex variable boundary element method: Applications in determining approximative boundaries

USGS Publications Warehouse

Hromadka, T.V.

1984-01-01

The complex variable boundary element method (CVBEM) is used to determine approximation functions for boundary value problems of the Laplace equation such as occurs in potential theory. By determining an approximative boundary upon which the CVBEM approximator matches the desired constant (level curves) boundary conditions, the CVBEM is found to provide the exact solution throughout the interior of the transformed problem domain. Thus, the acceptability of the CVBEM approximation is determined by the closeness-of-fit of the approximative boundary to the study problem boundary. ?? 1984.

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…

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.

High-order multipole radiation from quantum Hall states in Dirac materials

NASA Astrophysics Data System (ADS)

Gullans, Michael J.; Taylor, Jacob M.; Imamoǧlu, Ataç; Ghaemi, Pouyan; Hafezi, Mohammad

2017-06-01

We investigate the optical response of strongly disordered quantum Hall states in two-dimensional Dirac materials and find qualitatively different effects in the radiation properties of the bulk versus the edge. We show that the far-field radiation from the edge is characterized by large multipole moments (>50 ) due to the efficient transfer of angular momentum from the electrons into the scattered light. The maximum multipole transition moment is a direct measure of the coherence length of the edge states. Accessing these multipole transitions would provide new tools for optical spectroscopy and control of quantum Hall edge states. On the other hand, the far-field radiation from the bulk appears as random dipole emission with spectral properties that vary with the local disorder potential. We determine the conditions under which this bulk radiation can be used to image the disorder landscape. Such optical measurements can probe submicron-length scales over large areas and provide complementary information to scanning probe techniques. Spatially resolving this bulk radiation would serve as a novel probe of the percolation transition near half filling.

A combined finite element-boundary element formulation for solution of two-dimensional problems via CGFFT

NASA Technical Reports Server (NTRS)

Collins, Jeffery D.; Jin, Jian-Ming; Volakis, John L.

1990-01-01

A method for the computation of electromagnetic scattering from arbitrary two-dimensional bodies is presented. The method combines the finite element and boundary element methods leading to a system for solution via the conjugate gradient Fast Fourier Transform (FFT) algorithm. Two forms of boundaries aimed at reducing the storage requirement of the boundary integral are investigated. It is shown that the boundary integral becomes convolutional when a circular enclosure is chosen, resulting in reduced storage requirement when the system is solved via the conjugate gradient FFT method. The same holds for the ogival enclosure, except that some of the boundary integrals are not convolutional and must be carefully treated to maintain O(N) memory requirement. Results for several circular and ogival structures are presented and shown to be in excellent agreement with those obtained by traditional methods.

Multipole Vector Anomalies in the First-Year WMAP Data: A Cut-Sky Analysis

NASA Astrophysics Data System (ADS)

Bielewicz, P.; Eriksen, H. K.; Banday, A. J.; Górski, K. M.; Lilje, P. B.

2005-12-01

We apply the recently defined multipole vector framework to the frequency-specific first-year WMAP sky maps, estimating the low-l multipole coefficients from the high-latitude sky by means of a power equalization filter. While most previous analyses of this type have considered only heavily processed (and foreground-contaminated) full-sky maps, the present approach allows for greater control of residual foregrounds and therefore potentially also for cosmologically important conclusions. The low-l spherical harmonic coefficients and corresponding multipole vectors are tabulated for easy reference. Using this formalism, we reassess a set of earlier claims of both cosmological and noncosmological low-l correlations on the basis of multipole vectors. First, we show that the apparent l=3 and 8 correlation claimed by Copi and coworkers is present only in the heavily processed map produced by Tegmark and coworkers and must therefore be considered an artifact of that map. Second, the well-known quadrupole-octopole correlation is confirmed at the 99% significance level and shown to be robust with respect to frequency and sky cut. Previous claims are thus supported by our analysis. Finally, the low-l alignment with respect to the ecliptic claimed by Schwarz and coworkers is nominally confirmed in this analysis, but also shown to be very dependent on severe a posteriori choices. Indeed, we show that given the peculiar quadrupole-octopole arrangement, finding such a strong alignment with the ecliptic is not unusual.

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.

Gamow-Teller Strength Distributions in {sup 48}Sc by the {sup 48}Ca(p,n) and {sup 48}Ti(n,p) Reactions and Two-Neutrino Double-beta Decay Nuclear Matrix Elements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yako, K.; Sasano, M.; Miki, K.

2009-07-03

The double-differential cross sections for the {sup 48}Ca(p,n) and {sup 48}Ti(n,p) reactions were measured at 300 MeV. A multipole decomposition technique was applied to the spectra to extract the Gamow-Teller (GT) components. The integrated GT strengths up to an excitation energy of 30 MeV in {sup 48}Sc are 15.3+-2.2 and 2.8+-0.3 in the (p,n) and (n,p) spectra, respectively. In the (n,p) spectra additional GT strengths were found above 8 MeV where shell models within the fp shell-model space predict almost no GT strengths, suggesting that the present shell-model description of the nuclear matrix element of the two-neutrino double-beta decay ismore » incomplete.« less

Multipole models of four-image gravitational lenses with anomalous flux ratios

NASA Astrophysics Data System (ADS)

Congdon, Arthur B.; Keeton, Charles R.

2005-12-01

It has been known for over a decade that many four-image gravitational lenses exhibit anomalous radio flux ratios. These anomalies can be explained by adding a clumpy cold dark matter (CDM) component to the background galactic potential of the lens. As an alternative, Evans & Witt (2003) recently suggested that smooth multipole perturbations provide a reasonable alternative to CDM substructure in some but not all cases. We generalize their method in two ways so as to determine whether multipole models can explain highly anomalous systems. We carry the multipole expansion to higher order, and also include external tidal shear as a free parameter. Fitting for the shear proves crucial to finding a physical (positive-definite density) model. For B1422+231, working to order kmax= 5 (and including shear) yields a model that is physical but implausible. Going to higher order (kmax>~ 9) reduces global departures from ellipticity, but at the cost of introducing small-scale wiggles in proximity to the bright images. These localized undulations are more pronounced in B2045+265, where kmax~ 17 multipoles are required to smooth out large-scale deviations from elliptical symmetry. Such modes surely cannot be taken at face value; they must indicate that the models are trying to reproduce some other sort of structure. Our formalism naturally finds models that fit the data exactly, but we use B0712+472 to show that measurement uncertainties have little effect on our results. Finally, we consider the system B1933+503, where two sources are lensed by the same foreground galaxy. The additional constraints provided by the images of the second source render the multipole model unphysical. We conclude that external shear must be taken into account to obtain plausible models, and that a purely smooth angular structure for the lens galaxy does not provide a viable alternative to the prevailing CDM clump hypothesis.

Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

NASA Astrophysics Data System (ADS)

Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.

2004-01-01

The accurate simulation of biologically active macromolecules faces serious limitations that originate in the treatment of electrostatics in the empirical force fields. The current use of "partial charges" is a significant source of errors, since these vary widely with different conformations. By contrast, the molecular electrostatic potential (MEP) obtained through the use of a distributed multipole moment description, has been shown to converge to the quantum MEP outside the van der Waals surface, when higher order multipoles are used. However, in spite of the considerable improvement to the representation of the electronic cloud, higher order multipoles are not part of current classical biomolecular force fields due to the excessive computational cost. In this paper we present an efficient formalism for the treatment of higher order multipoles in Cartesian tensor formalism. The Ewald "direct sum" is evaluated through a McMurchie-Davidson formalism [L. McMurchie and E. Davidson, J. Comput. Phys. 26, 218 (1978)]. The "reciprocal sum" has been implemented in three different ways: using an Ewald scheme, a particle mesh Ewald (PME) method, and a multigrid-based approach. We find that even though the use of the McMurchie-Davidson formalism considerably reduces the cost of the calculation with respect to the standard matrix implementation of multipole interactions, the calculation in direct space remains expensive. When most of the calculation is moved to reciprocal space via the PME method, the cost of a calculation where all multipolar interactions (up to hexadecapole-hexadecapole) are included is only about 8.5 times more expensive than a regular AMBER 7 [D. A. Pearlman et al., Comput. Phys. Commun. 91, 1 (1995)] implementation with only charge-charge interactions. The multigrid implementation is slower but shows very promising results for parallelization. It provides a natural way to interface with continuous, Gaussian-based electrostatics in the future. It is hoped that this new formalism will facilitate the systematic implementation of higher order multipoles in classical biomolecular force fields.

A minimally-resolved immersed boundary model for reaction-diffusion problems

NASA Astrophysics Data System (ADS)

Pal Singh Bhalla, Amneet; Griffith, Boyce E.; Patankar, Neelesh A.; Donev, Aleksandar

2013-12-01

We develop an immersed boundary approach to modeling reaction-diffusion processes in dispersions of reactive spherical particles, from the diffusion-limited to the reaction-limited setting. We represent each reactive particle with a minimally-resolved "blob" using many fewer degrees of freedom per particle than standard discretization approaches. More complicated or more highly resolved particle shapes can be built out of a collection of reactive blobs. We demonstrate numerically that the blob model can provide an accurate representation at low to moderate packing densities of the reactive particles, at a cost not much larger than solving a Poisson equation in the same domain. Unlike multipole expansion methods, our method does not require analytically computed Green's functions, but rather, computes regularized discrete Green's functions on the fly by using a standard grid-based discretization of the Poisson equation. This allows for great flexibility in implementing different boundary conditions, coupling to fluid flow or thermal transport, and the inclusion of other effects such as temporal evolution and even nonlinearities. We develop multigrid-based preconditioners for solving the linear systems that arise when using implicit temporal discretizations or studying steady states. In the diffusion-limited case the resulting linear system is a saddle-point problem, the efficient solution of which remains a challenge for suspensions of many particles. We validate our method by comparing to published results on reaction-diffusion in ordered and disordered suspensions of reactive spheres.

Development of an integrated BEM approach for hot fluid structure interaction

NASA Technical Reports Server (NTRS)

Dargush, Gary F.; Banerjee, Prasanta K.; Honkala, Keith A.

1991-01-01

The development of a boundary element formulation for the study of hot fluid-structure interaction in earth-to-orbit engine hot section components is described. The initial primary thrust of the program to date was directed quite naturally toward the examination of fluid flow, since boundary element methods for fluids are at a much less developed state. This required the development of integral formulations for both the solid and fluid, and some preliminary infrastructural enhancements to a boundary element code to permit coupling of the fluid-structure problem. Boundary element formulations are implemented in two dimensions for both the solid and the fluid. The solid is modeled as an uncoupled thermoelastic medium under plane strain conditions, while several formulations are investigated for the fluid. For example, both vorticity and primitive variable approaches are implemented for viscous, incompressible flow, and a compressible version is developed. All of the above boundary element implementations are incorporated in a general purpose two-dimensional code. Thus, problems involving intricate geometry, multiple generic modeling regions, and arbitrary boundary conditions are all supported.

Improving a complex finite-difference ground water flow model through the use of an analytic element screening model

USGS Publications Warehouse

Hunt, R.J.; Anderson, M.P.; Kelson, V.A.

1998-01-01

This paper demonstrates that analytic element models have potential as powerful screening tools that can facilitate or improve calibration of more complicated finite-difference and finite-element models. We demonstrate how a two-dimensional analytic element model was used to identify errors in a complex three-dimensional finite-difference model caused by incorrect specification of boundary conditions. An improved finite-difference model was developed using boundary conditions developed from a far-field analytic element model. Calibration of a revised finite-difference model was achieved using fewer zones of hydraulic conductivity and lake bed conductance than the original finite-difference model. Calibration statistics were also improved in that simulated base-flows were much closer to measured values. The improved calibration is due mainly to improved specification of the boundary conditions made possible by first solving the far-field problem with an analytic element model.This paper demonstrates that analytic element models have potential as powerful screening tools that can facilitate or improve calibration of more complicated finite-difference and finite-element models. We demonstrate how a two-dimensional analytic element model was used to identify errors in a complex three-dimensional finite-difference model caused by incorrect specification of boundary conditions. An improved finite-difference model was developed using boundary conditions developed from a far-field analytic element model. Calibration of a revised finite-difference model was achieved using fewer zones of hydraulic conductivity and lake bed conductance than the original finite-difference model. Calibration statistics were also improved in that simulated base-flows were much closer to measured values. The improved calibration is due mainly to improved specification of the boundary conditions made possible by first solving the far-field problem with an analytic element model.

A combined application of boundary-element and Runge-Kutta methods in three-dimensional elasticity and poroelasticity

NASA Astrophysics Data System (ADS)

Igumnov, Leonid; Ipatov, Aleksandr; Belov, Aleksandr; Petrov, Andrey

2015-09-01

The report presents the development of the time-boundary element methodology and a description of the related software based on a stepped method of numerical inversion of the integral Laplace transform in combination with a family of Runge-Kutta methods for analyzing 3-D mixed initial boundary-value problems of the dynamics of inhomogeneous elastic and poro-elastic bodies. The results of the numerical investigation are presented. The investigation methodology is based on direct-approach boundary integral equations of 3-D isotropic linear theories of elasticity and poroelasticity in Laplace transforms. Poroelastic media are described using Biot models with four and five base functions. With the help of the boundary-element method, solutions in time are obtained, using the stepped method of numerically inverting Laplace transform on the nodes of Runge-Kutta methods. The boundary-element method is used in combination with the collocation method, local element-by-element approximation based on the matched interpolation model. The results of analyzing wave problems of the effect of a non-stationary force on elastic and poroelastic finite bodies, a poroelastic half-space (also with a fictitious boundary) and a layered half-space weakened by a cavity, and a half-space with a trench are presented. Excitation of a slow wave in a poroelastic medium is studied, using the stepped BEM-scheme on the nodes of Runge-Kutta methods.

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) implemented the GR scheme in two dimensions for vector computer architectures allowing for simulations of bluff body flows using millions of particles. Winckelmans presented three-dimensional, viscous simulations of interacting vortex rings, using vortons and an implementation of a BH scheme for parallel computer architectures. Bhatt presented a vortex filament method to perform inviscid vortex ring interactions, with an alternative implementation of a BH scheme for a Connection Machine parallel computer architecture.

Earth's rotation in the framework of general relativity: rigid multipole moments

NASA Astrophysics Data System (ADS)

Klioner, S. A.; Soffel, M.; Xu, Ch.; Wu, X.

A set of equations describing the rotational motion of the Earth relative to the GCRS is formulated in the approximation of rigidly rotating multipoles. The external bodies are supposed to be mass monopoles. The derived set of formulas is supposed to form the theoretical basis for a practical post-Newtonian theory of Earth precession and nutation.

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.

Electrostatic attraction between neutral microdroplets by ion fluctuations

NASA Astrophysics Data System (ADS)

Sheng, Yu-Jane; Tsao, Heng-Kwong

2004-06-01

The interaction between two aqueous droplets containing ions is investigated. The ion-fluctuation correlation gives rise to attraction between two neutral microdroplets, similar to the van der Waals interaction between neutral atoms. Electrostatic attraction consists of contributions from various induced multipole-multipole interactions, including dipole-dipole < P2z >2 r-6 , dipole-quadrupole < P2z > < Q 2zz > r-8 , dipole-octupole < P2z > < O 2zzz > r-10 , and quadrupole-quadrupole interactions < Q 2zz >2 r-10 . The mean-square multipole moments are determined analytically by linear response theory. The fluctuation-driven attraction is so strong at short distance that it may dominate over the Coulomb repulsion between like-charged droplets. These theoretical results are confirmed by Monte Carlo simulations.

Electrostatic attraction between neutral microdroplets by ion fluctuations.

PubMed

Sheng, Yu-Jane; Tsao, Heng-Kwong

2004-06-01

The interaction between two aqueous droplets containing ions is investigated. The ion-fluctuation correlation gives rise to attraction between two neutral microdroplets, similar to the van der Waals interaction between neutral atoms. Electrostatic attraction consists of contributions from various induced multipole-multipole interactions, including dipole-dipole < P(2)(z) >(2) r(-6), dipole-quadrupole < P(2)(z) > < Q (2)(zz ) > r(-8), dipole-octupole < P(2)(z) > < O (2)(zzz ) > r(-10), and quadrupole-quadrupole interactions < Q (2)(zz ) >(2) r(-10). The mean-square multipole moments are determined analytically by linear response theory. The fluctuation-driven attraction is so strong at short distance that it may dominate over the Coulomb repulsion between like-charged droplets. These theoretical results are confirmed by Monte Carlo simulations.

Preliminary Work for Modeling the Propellers of an Aircraft as a Noise Source in an Acoustic Boundary Element Analysis

NASA Technical Reports Server (NTRS)

Vlahopoulos, Nickolas; Lyle, Karen H.; Burley, Casey L.

1998-01-01

An algorithm for generating appropriate velocity boundary conditions for an acoustic boundary element analysis from the kinematics of an operating propeller is presented. It constitutes the initial phase of Integrating sophisticated rotorcraft models into a conventional boundary element analysis. Currently, the pressure field is computed by a linear approximation. An initial validation of the developed process was performed by comparing numerical results to test data for the external acoustic pressure on the surface of a tilt-rotor aircraft for one flight condition.

MLFMA-accelerated Nyström method for ultrasonic scattering - Numerical results and experimental validation

NASA Astrophysics Data System (ADS)

Gurrala, Praveen; Downs, Andrew; Chen, Kun; Song, Jiming; Roberts, Ron

2018-04-01

Full wave scattering models for ultrasonic waves are necessary for the accurate prediction of voltage signals received from complex defects/flaws in practical nondestructive evaluation (NDE) measurements. We propose the high-order Nyström method accelerated by the multilevel fast multipole algorithm (MLFMA) as an improvement to the state-of-the-art full-wave scattering models that are based on boundary integral equations. We present numerical results demonstrating improvements in simulation time and memory requirement. Particularly, we demonstrate the need for higher order geom-etry and field approximation in modeling NDE measurements. Also, we illustrate the importance of full-wave scattering models using experimental pulse-echo data from a spherical inclusion in a solid, which cannot be modeled accurately by approximation-based scattering models such as the Kirchhoff approximation.

Parallel computation using boundary elements in solid mechanics

NASA Technical Reports Server (NTRS)

Chien, L. S.; Sun, C. T.

1990-01-01

The inherent parallelism of the boundary element method is shown. The boundary element is formulated by assuming the linear variation of displacements and tractions within a line element. Moreover, MACSYMA symbolic program is employed to obtain the analytical results for influence coefficients. Three computational components are parallelized in this method to show the speedup and efficiency in computation. The global coefficient matrix is first formed concurrently. Then, the parallel Gaussian elimination solution scheme is applied to solve the resulting system of equations. Finally, and more importantly, the domain solutions of a given boundary value problem are calculated simultaneously. The linear speedups and high efficiencies are shown for solving a demonstrated problem on Sequent Symmetry S81 parallel computing system.

Laminar-Turbulent Transition Behind Discrete Roughness Elements in a High-Speed Boundary Layer

NASA Technical Reports Server (NTRS)

Choudhari, Meelan M.; Li, Fei; Wu, Minwei; Chang, Chau-Lyan; Edwards, Jack R., Jr.; Kegerise, Michael; King, Rudolph

2010-01-01

Computations are performed to study the flow past an isolated roughness element in a Mach 3.5, laminar, flat plate boundary layer. To determine the effects of the roughness element on the location of laminar-turbulent transition inside the boundary layer, the instability characteristics of the stationary wake behind the roughness element are investigated over a range of roughness heights. The wake flow adjacent to the spanwise plane of symmetry is characterized by a narrow region of increased boundary layer thickness. Beyond the near wake region, the centerline streak is surrounded by a pair of high-speed streaks with reduced boundary layer thickness and a secondary, outer pair of lower-speed streaks. Similar to the spanwise periodic pattern of streaks behind an array of regularly spaced roughness elements, the above wake structure persists over large distances and can sustain strong enough convective instabilities to cause an earlier onset of transition when the roughness height is sufficiently large. Time accurate computations are performed to clarify additional issues such as the role of the nearfield of the roughness element during the generation of streak instabilities, as well as to reveal selected details of their nonlinear evolution. Effects of roughness element shape on the streak amplitudes and the interactions between multiple roughness elements aligned along the flow direction are also investigated.

Jet Surface Interaction-Scrubbing Noise

NASA Technical Reports Server (NTRS)

Khavaran, Abbas

2013-01-01

Generation of sound due to scrubbing of a jet flow past a nearby solid surface is investigated within the framework of the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far-field sound as governed by the variable density Pridmore- Brown equation. The propagation Green's function should be solved numerically starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. The equivalent sources of aerodynamic sound are associated with non-linear momentum flux and enthalpy flux terms that appear in the linearized Navier-Stokes equations. These multi-pole sources should be modeled and evaluated with input from a Reynolds-Averaged Navier-Stokes (RANS) solver with an appropriate turbulence model.

Modal radiation patterns of baffled circular plates and membranes.

PubMed

Christiansen, Thomas Lehrmann; Hansen, Ole; Thomsen, Erik Vilain; Jensen, Jørgen Arendt

2014-05-01

The far field velocity potential and radiation pattern of baffled circular plates and membranes are found analytically using the full set of modal velocity profiles derived from the corresponding equation of motion. The derivation is valid for a plate or membrane subjected to an external excitation force, which is used as a sound receiver in any medium or as a sound transmitter in a gaseous medium. A general, concise expression is given for the radiation pattern of any mode of the membrane and the plate with arbitrary boundary conditions. Specific solutions are given for the four special cases of a plate with clamped, simply supported, and free edge boundary conditions as well as for the membrane. For all non-axisymmetric modes, the velocity potential along the axis of the radiator is found to be strictly zero. In the long wavelength limit, the radiation pattern of all axisymmetric modes approaches that of a monopole, while the non-axisymmetric modes exhibit multipole behavior. Numerical results are also given, demonstrating the implications of having non-axisymmetric excitation using both a point excitation with varying eccentricity and a homogeneous excitation acting on half of the circular radiator.

Automated quadrilateral surface discretization method and apparatus usable to generate mesh in a finite element analysis system

DOEpatents

Blacker, Teddy D.

1994-01-01

An automatic quadrilateral surface discretization method and apparatus is provided for automatically discretizing a geometric region without decomposing the region. The automated quadrilateral surface discretization method and apparatus automatically generates a mesh of all quadrilateral elements which is particularly useful in finite element analysis. The generated mesh of all quadrilateral elements is boundary sensitive, orientation insensitive and has few irregular nodes on the boundary. A permanent boundary of the geometric region is input and rows are iteratively layered toward the interior of the geometric region. Also, an exterior permanent boundary and an interior permanent boundary for a geometric region may be input and the rows are iteratively layered inward from the exterior boundary in a first counter clockwise direction while the rows are iteratively layered from the interior permanent boundary toward the exterior of the region in a second clockwise direction. As a result, a high quality mesh for an arbitrary geometry may be generated with a technique that is robust and fast for complex geometric regions and extreme mesh gradations.

Differential analysis for the turbulent boundary layer on a compressor blade element (including boundary-layer separation)

NASA Technical Reports Server (NTRS)

Schmidt, J. F.; Todd, C. A.

1974-01-01

A two-dimensional differential analysis is developed to approximate the turbulent boundary layer on a compressor blade element with strong adverse pressure gradients, including the separated region with reverse flow. The predicted turbulent boundary layer thicknesses and velocity profiles are in good agreement with experimental data for a cascade blade, even in the separated region.

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

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. © 2015 Wiley Periodicals, Inc.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

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}) andmore » {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.« less

Prediction of sound fields in acoustical cavities using the boundary element method. M.S. Thesis

NASA Technical Reports Server (NTRS)

Kipp, C. R.; Bernhard, R. J.

1985-01-01

A method was developed to predict sound fields in acoustical cavities. The method is based on the indirect boundary element method. An isoparametric quadratic boundary element is incorporated. Pressure, velocity and/or impedance boundary conditions may be applied to a cavity by using this method. The capability to include acoustic point sources within the cavity is implemented. The method is applied to the prediction of sound fields in spherical and rectangular cavities. All three boundary condition types are verified. Cases with a point source within the cavity domain are also studied. Numerically determined cavity pressure distributions and responses are presented. The numerical results correlate well with available analytical results.

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…

A structure adapted multipole method for electrostatic interactions in protein dynamics

NASA Astrophysics Data System (ADS)

Niedermeier, Christoph; Tavan, Paul

1994-07-01

We present an algorithm for rapid approximate evaluation of electrostatic interactions in molecular dynamics simulations of proteins. Traditional algorithms require computational work of the order O(N2) for a system of N particles. Truncation methods which try to avoid that effort entail untolerably large errors in forces, energies and other observables. Hierarchical multipole expansion algorithms, which can account for the electrostatics to numerical accuracy, scale with O(N log N) or even with O(N) if they become augmented by a sophisticated scheme for summing up forces. To further reduce the computational effort we propose an algorithm that also uses a hierarchical multipole scheme but considers only the first two multipole moments (i.e., charges and dipoles). Our strategy is based on the consideration that numerical accuracy may not be necessary to reproduce protein dynamics with sufficient correctness. As opposed to previous methods, our scheme for hierarchical decomposition is adjusted to structural and dynamical features of the particular protein considered rather than chosen rigidly as a cubic grid. As compared to truncation methods we manage to reduce errors in the computation of electrostatic forces by a factor of 10 with only marginal additional effort.

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.

Multipolar electrostatics.

PubMed

Cardamone, Salvatore; Hughes, Timothy J; Popelier, Paul L A

2014-06-14

Atomistic simulation of chemical systems is currently limited by the elementary description of electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for each atom fails to capture the anisotropic nature of electronic features such as lone pairs or π-systems. Higher order electrostatic terms, such as those offered by a multipole moment expansion, naturally recover these important electronic features. The question remains as to why such a description has not yet been widely adopted by popular molecular mechanics force fields. There are two widely-held misconceptions about the more rigorous formalism of multipolar electrostatics: (1) Accuracy: the implementation of multipole moments, compared to point-charges, offers little to no advantage in terms of an accurate representation of a system's energetics, structure and dynamics. (2) Efficiency: atomistic simulation using multipole moments is computationally prohibitive compared to simulation using point-charges. Whilst the second of these may have found some basis when computational power was a limiting factor, the first has no theoretical grounding. In the current work, we disprove the two statements above and systematically demonstrate that multipole moments are not discredited by either. We hope that this perspective will help in catalysing the transition to more realistic electrostatic modelling, to be adopted by popular molecular simulation software.

An analytical method based on multipole moment expansion to calculate the flux distribution in Gammacell-220

NASA Astrophysics Data System (ADS)

Rezaeian, P.; Ataenia, V.; Shafiei, S.

2017-12-01

In this paper, the flux of photons inside the irradiation cell of the Gammacell-220 is calculated using an analytical method based on multipole moment expansion. The flux of the photons inside the irradiation cell is introduced as the function of monopole, dipoles and quadruples in the Cartesian coordinate system. For the source distribution of the Gammacell-220, the values of the multipole moments are specified by direct integrating. To confirm the validation of the presented methods, the flux distribution inside the irradiation cell was determined utilizing MCNP simulations as well as experimental measurements. To measure the flux inside the irradiation cell, Amber dosimeters were employed. The calculated values of the flux were in agreement with the values obtained by simulations and measurements, especially in the central zones of the irradiation cell. In order to show that the present method is a good approximation to determine the flux in the irradiation cell, the values of the multipole moments were obtained by fitting the simulation and experimental data using Levenberg-Marquardt algorithm. The present method leads to reasonable results for the all source distribution even without any symmetry which makes it a powerful tool for the source load planning.

Evaluation of a finite multipole expansion technique for the computation of electrostatic potentials of dibenzo-p-dioxins and related systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murray, J.S.; Grice, M.E.; Politzer, P.

1990-01-01

The electrostatic potential V(r) that the nuclei and electrons of a molecule create in the surrounding space is well established as a guide in the study of molecular reactivity, and particularly, of biological recognition processes. Its rigorous computation is, however, very demanding of computer time for large molecules, such as those of interest in recognition interactions. The authors have accordingly investigated the use of an approximate finite multicenter multipole expansion technique to determine its applicability for producing reliable electrostatic potentials of dibenzo-p-dioxins and related molecules, with significantly reduced amounts of computer time, at distances of interest in recognition studies. Amore » comparative analysis of the potentials of three dibenzo-q-dioxins and a substituted naphthalene molecule computed using both the multipole expansion technique and GAUSSIAN 82 at the STO-5G level has been carried out. Overall they found that regions of negative and positive V(r) at 1.75 A above the molecular plane are very well reproduced by the multipole expansion technique, with up to a twenty-fold improvement in computer time.« less

Computational characterization of chromatin domain boundary-associated genomic elements

PubMed Central

Hong, Seungpyo

2017-01-01

Abstract Topologically associated domains (TADs) are 3D genomic structures with high internal interactions that play important roles in genome compaction and gene regulation. Their genomic locations and their association with CCCTC-binding factor (CTCF)-binding sites and transcription start sites (TSSs) were recently reported. However, the relationship between TADs and other genomic elements has not been systematically evaluated. This was addressed in the present study, with a focus on the enrichment of these genomic elements and their ability to predict the TAD boundary region. We found that consensus CTCF-binding sites were strongly associated with TAD boundaries as well as with the transcription factors (TFs) Zinc finger protein (ZNF)143 and Yin Yang (YY)1. TAD boundary-associated genomic elements include DNase I-hypersensitive sites, H3K36 trimethylation, TSSs, RNA polymerase II, and TFs such as Specificity protein 1, ZNF274 and SIX homeobox 5. Computational modeling with these genomic elements suggests that they have distinct roles in TAD boundary formation. We propose a structural model of TAD boundaries based on these findings that provides a basis for studying the mechanism of chromatin structure formation and gene regulation. PMID:28977568

A finite element-boundary integral method for scattering and radiation by two- and three-dimensional structures

NASA Technical Reports Server (NTRS)

Jin, Jian-Ming; Volakis, John L.; Collins, Jeffery D.

1991-01-01

A review of a hybrid finite element-boundary integral formulation for scattering and radiation by two- and three-dimensional composite structures is presented. In contrast to other hybrid techniques involving the finite element method, the proposed one is in principle exact and can be implemented using a low O(N) storage. This is of particular importance for large scale applications and is a characteristic of the boundary chosen to terminate the finite element mesh, usually as close to the structure as possible. A certain class of these boundaries lead to convolutional boundary integrals which can be evaluated via the fast Fourier transform (FFT) without a need to generate a matrix; thus, retaining the O(N) storage requirement. The paper begins with a general description of the method. A number of two- and three-dimensional applications are then given, including numerical computations which demonstrate the method's accuracy, efficiency, and capability.

Multipole analysis in the radiation field for linearized f (R ) gravity with irreducible Cartesian tensors

NASA Astrophysics Data System (ADS)

Wu, Bofeng; Huang, Chao-Guang

2018-04-01

The 1 /r expansion in the distance to the source is applied to the linearized f (R ) gravity, and its multipole expansion in the radiation field with irreducible Cartesian tensors is presented. Then, the energy, momentum, and angular momentum in the gravitational waves are provided for linearized f (R ) gravity. All of these results have two parts, which are associated with the tensor part and the scalar part in the multipole expansion of linearized f (R ) gravity, respectively. The former is the same as that in General Relativity, and the latter, as the correction to the result in General Relativity, is caused by the massive scalar degree of freedom and plays an important role in distinguishing General Relativity and f (R ) gravity.

The Atacama Cosmology Telescope: Calibration with the Wilkinson Microwave Anisotropy Probe Using Cross-Correlations

NASA Technical Reports Server (NTRS)

Hajian, Amir; Acquaviva, Viviana; Ade, Peter A. R.; Aguirre, Paula; Amiri, Mandana; Appel, John William; Barrientos, L. Felipe; Battistelli, Elia S.; Bond, John R.; Brown, Ben;

The electromagnetic multipole moments of the charged open-flavor {Z}_{\\bar{c}q} states

NASA Astrophysics Data System (ADS)

Azizi, K.; Özdem, U.

2018-05-01

The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are investigated by assuming a diquark–antidiquark picture for their internal structure and quantum numbers {J}{PC}={1}+- for their spin-parity. In particular, their magnetic and quadrupole moments are extracted in the framework of light-cone QCD sum rule by the help of the photon distribution amplitudes. The electromagnetic multipole moments of the open-flavor {Z}\\bar{cq} states are important dynamical observables, which encode valuable information on their underlying structure. The results obtained for the magnetic moments of different structures are considerably large and can be measured in future experiments. We obtain very small values for the quadrupole moments of {Z}\\bar{cq} states indicating a nonspherical charge distribution.

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.

Aspherical-atom modeling of coordination compounds by single-crystal X-ray diffraction allows the correct metal atom to be identified.

PubMed

Dittrich, Birger; Wandtke, Claudia M; Meents, Alke; Pröpper, Kevin; Mondal, Kartik Chandra; Samuel, Prinson P; Amin Sk, Nurul; Singh, Amit Pratap; Roesky, Herbert W; Sidhu, Navdeep

2015-02-02

Single-crystal X-ray diffraction (XRD) is often considered the gold standard in analytical chemistry, as it allows element identification as well as determination of atom connectivity and the solid-state structure of completely unknown samples. Element assignment is based on the number of electrons of an atom, so that a distinction of neighboring heavier elements in the periodic table by XRD is often difficult. A computationally efficient procedure for aspherical-atom least-squares refinement of conventional diffraction data of organometallic compounds is proposed. The iterative procedure is conceptually similar to Hirshfeld-atom refinement (Acta Crystallogr. Sect. A- 2008, 64, 383-393; IUCrJ. 2014, 1,61-79), but it relies on tabulated invariom scattering factors (Acta Crystallogr. Sect. B- 2013, 69, 91-104) and the Hansen/Coppens multipole model; disordered structures can be handled as well. Five linear-coordinate 3d metal complexes, for which the wrong element is found if standard independent-atom model scattering factors are relied upon, are studied, and it is shown that only aspherical-atom scattering factors allow a reliable assignment. The influence of anomalous dispersion in identifying the correct element is investigated and discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A T Matrix Method Based upon Scalar Basis Functions

NASA Technical Reports Server (NTRS)

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

2013-01-01

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

Effect of boundary conditions on the numerical solutions of representative volume element problems for random heterogeneous composite microstructures

NASA Astrophysics Data System (ADS)

Cho, Yi Je; Lee, Wook Jin; Park, Yong Ho

2014-11-01

Aspects of numerical results from computational experiments on representative volume element (RVE) problems using finite element analyses are discussed. Two different boundary conditions (BCs) are examined and compared numerically for volume elements with different sizes, where tests have been performed on the uniaxial tensile deformation of random particle reinforced composites. Structural heterogeneities near model boundaries such as the free-edges of particle/matrix interfaces significantly influenced the overall numerical solutions, producing force and displacement fluctuations along the boundaries. Interestingly, this effect was shown to be limited to surface regions within a certain distance of the boundaries, while the interior of the model showed almost identical strain fields regardless of the applied BCs. Also, the thickness of the BC-affected regions remained constant with varying volume element sizes in the models. When the volume element size was large enough compared to the thickness of the BC-affected regions, the structural response of most of the model was found to be almost independent of the applied BC such that the apparent properties converged to the effective properties. Finally, the mechanism that leads a RVE model for random heterogeneous materials to be representative is discussed in terms of the size of the volume element and the thickness of the BC-affected region.

Transferability of electronic structure of four energetic materials by using single crystal and high resolution X-ray diffraction experiments

NASA Astrophysics Data System (ADS)

Chen, Yu-Sheng

The electronic structures of four energetic materials, trinitrodiazapentalene (C6H3N5O6, TNDAP), beta-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (C4H8N8O8, beta-HMX), 1,3,3-trinitroazetidine (C3H4N4O6, TNAZ), and hexahydro-1,3,5-trinitro-1,3,5-s-triazine (C3H6N6O6, RDX), have been analyzed using Hansen-Coppens multipole refinements, using high resolution X-ray diffraction data collected at low temperature, as well as from theoretical calculated structure factors from the solid state phase using density functional theory (DFT), plus B3LYP level theory, and the 6-31G* basis set. However, when comparing both the deformation density and the electrostatic potentials from the theoretical results in TNDAP and TNAZ, they disagree with the experimental results. Therefore, those results have been deposited in appendices A4 and A6, for future reference. In HMX and RDX the theoretical results are in good agreement with experimental results. The physical properties derived from the electronic structure in these four energetic materials, such as multipole populations, the values of the electron density and its Laplacian of the electron density at the bond critical points, have also been calculated using "Atoms in Molecules" (AIM) theory both from the solid state phase calculation, and the experiment, as well as directly calculated from the free molecule in the gas phase. The electron density and the magnitude of its Laplacian from the gas phase are always larger than for the solid state phase calculation and the experiment. This may be due to the packing effect. The transferability of the experimental electronic structure of the NO 2 groups from HMX to TNDAP, TNAZ and RDX are also presented here. Even though the major populated multipoles are robust (small e.s.d.'s), these are few in number, compared with other lower populated multipoles for which the populations span a larger range. Since the deformation electron density distributions are reconstructed using linear combinations of the multipoles, it is necessary to give more degrees of freedom in the refinements. Therefore, those electron density distributions which have a wider range of the multipole populations should not be fixed in the refinements. Utilizing the same coordinate system setup in the multipole refinements of the functional groups, this system can be used as a starting point for solving the charge distribution of a larger system.

A Global Interpolation Function (GIF) boundary element code for viscous flows

NASA Technical Reports Server (NTRS)

Reddy, D. R.; Lafe, O.; Cheng, A. H-D.

1995-01-01

Using global interpolation functions (GIF's), boundary element solutions are obtained for two- and three-dimensional viscous flows. The solution is obtained in the form of a boundary integral plus a series of global basis functions. The unknown coefficients of the GIF's are determined to ensure the satisfaction of the governing equations at selected collocation points. The values of the coefficients involved in the boundary integral equations are determined by enforcing the boundary conditions. Both primitive variable and vorticity-velocity formulations are examined.

Geometrical and topological issues in octree based automatic meshing

NASA Technical Reports Server (NTRS)

Saxena, Mukul; Perucchio, Renato

1987-01-01

Finite element meshes derived automatically from solid models through recursive spatial subdivision schemes (octrees) can be made to inherit the hierarchical structure and the spatial addressability intrinsic to the underlying grid. These two properties, together with the geometric regularity that can also be built into the mesh, make octree based meshes ideally suited for efficient analysis and self-adaptive remeshing and reanalysis. The element decomposition of the octal cells that intersect the boundary of the domain is discussed. The problem, central to octree based meshing, is solved by combining template mapping and element extraction into a procedure that utilizes both constructive solid geometry and boundary representation techniques. Boundary cells that are not intersected by the edge of the domain boundary are easily mapped to predefined element topology. Cells containing edges (and vertices) are first transformed into a planar polyhedron and then triangulated via element extractor. The modeling environments required for the derivation of planar polyhedra and for element extraction are analyzed.

Octree based automatic meshing from CSG models

NASA Technical Reports Server (NTRS)

Perucchio, Renato

1987-01-01

Finite element meshes derived automatically from solid models through recursive spatial subdivision schemes (octrees) can be made to inherit the hierarchical structure and the spatial addressability intrinsic to the underlying grid. These two properties, together with the geometric regularity that can also be built into the mesh, make octree based meshes ideally suited for efficient analysis and self-adaptive remeshing and reanalysis. The element decomposition of the octal cells that intersect the boundary of the domain is emphasized. The problem, central to octree based meshing, is solved by combining template mapping and element extraction into a procedure that utilizes both constructive solid geometry and boundary respresentation techniques. Boundary cells that are not intersected by the edge of the domain boundary are easily mapped to predefined element topology. Cells containing edges (and vertices) are first transformed into a planar polyhedron and then triangulated via element extractors. The modeling environments required for the derivation of planar polyhedra and for element extraction are analyzed.

Fast multipole method using Cartesian tensor in beam dynamic simulation

DOE PAGES

Zhang, He; Huang, He; Li, Rui; ...

2017-03-06

Here, the fast multipole method (FMM) using traceless totally symmetric Cartesian tensor to calculate the Coulomb interaction between charged particles will be presented. The Cartesian tensor-based FMM can be generalized to treat other non-oscillating interactions with the help of the differential algebra or the truncated power series algebra. Issues on implementation of the FMM in beam dynamic simulations are also discussed.

Automatic classification of singular elements for the electrostatic analysis of microelectromechanical systems

NASA Astrophysics Data System (ADS)

Su, Y.; Ong, E. T.; Lee, K. H.

2002-05-01

The past decade has seen an accelerated growth of technology in the field of microelectromechanical systems (MEMS). The development of MEMS products has generated the need for efficient analytical and simulation methods for minimizing the requirement for actual prototyping. The boundary element method is widely used in the electrostatic analysis for MEMS devices. However, singular elements are needed to accurately capture the behavior at singular regions, such as sharp corners and edges, where standard elements fail to give an accurate result. The manual classification of boundary elements based on their singularity conditions is an immensely laborious task, especially when the boundary element model is large. This process can be automated by querying the geometric model of the MEMS device for convex edges based on geometric information of the model. The associated nodes of the boundary elements on these edges can then be retrieved. The whole process is implemented in the MSC/PATRAN platform using the Patran Command Language (the source code is available as supplementary data in the electronic version of this journal issue).

Boundary element analysis of post-tensioned slabs

NASA Astrophysics Data System (ADS)

Rashed, Youssef F.

2015-06-01

In this paper, the boundary element method is applied to carry out the structural analysis of post-tensioned flat slabs. The shear-deformable plate-bending model is employed. The effect of the pre-stressing cables is taken into account via the equivalent load method. The formulation is automated using a computer program, which uses quadratic boundary elements. Verification samples are presented, and finally a practical application is analyzed where results are compared against those obtained from the finite element method. The proposed method is efficient in terms of computer storage and processing time as well as the ease in data input and modifications.

Boundary Layer Effect on Behavior of Discrete Models.

PubMed

Eliáš, Jan

2017-02-10

The paper studies systems of rigid bodies with randomly generated geometry interconnected by normal and tangential bonds. The stiffness of these bonds determines the macroscopic elastic modulus while the macroscopic Poisson's ratio of the system is determined solely by the normal/tangential stiffness ratio. Discrete models with no directional bias have the same probability of element orientation for any direction and therefore the same mechanical properties in a statistical sense at any point and direction. However, the layers of elements in the vicinity of the boundary exhibit biased orientation, preferring elements parallel with the boundary. As a consequence, when strain occurs in this direction, the boundary layer becomes stiffer than the interior for the normal/tangential stiffness ratio larger than one, and vice versa. Nonlinear constitutive laws are typically such that the straining of an element in shear results in higher strength and ductility than straining in tension. Since the boundary layer tends, due to the bias in the elemental orientation, to involve more tension than shear at the contacts, it also becomes weaker and less ductile. The paper documents these observations and compares them to the results of theoretical analysis.

Research related to improved computer aided design software package. [comparative efficiency of finite, boundary, and hybrid element methods in elastostatics

NASA Technical Reports Server (NTRS)

Walston, W. H., Jr.

1986-01-01

The comparative computational efficiencies of the finite element (FEM), boundary element (BEM), and hybrid boundary element-finite element (HVFEM) analysis techniques are evaluated for representative bounded domain interior and unbounded domain exterior problems in elastostatics. Computational efficiency is carefully defined in this study as the computer time required to attain a specified level of solution accuracy. The study found the FEM superior to the BEM for the interior problem, while the reverse was true for the exterior problem. The hybrid analysis technique was found to be comparable or superior to both the FEM and BEM for both the interior and exterior problems.

Experimental validation of boundary element methods for noise prediction

NASA Technical Reports Server (NTRS)

Seybert, A. F.; Oswald, Fred B.

1992-01-01

Experimental validation of methods to predict radiated noise is presented. A combined finite element and boundary element model was used to predict the vibration and noise of a rectangular box excited by a mechanical shaker. The predicted noise was compared to sound power measured by the acoustic intensity method. Inaccuracies in the finite element model shifted the resonance frequencies by about 5 percent. The predicted and measured sound power levels agree within about 2.5 dB. In a second experiment, measured vibration data was used with a boundary element model to predict noise radiation from the top of an operating gearbox. The predicted and measured sound power for the gearbox agree within about 3 dB.

Building better water models using the shape of the charge distribution of a water molecule

NASA Astrophysics Data System (ADS)

Dharmawardhana, Chamila Chathuranga; Ichiye, Toshiko

2017-11-01

The unique properties of liquid water apparently arise from more than just the tetrahedral bond angle between the nuclei of a water molecule since simple three-site models of water are poor at mimicking these properties in computer simulations. Four- and five-site models add partial charges on dummy sites and are better at modeling these properties, which suggests that the shape of charge distribution is important. Since a multipole expansion of the electrostatic potential describes a charge distribution in an orthogonal basis set that is exact in the limit of infinite order, multipoles may be an even better way to model the charge distribution. In particular, molecular multipoles up to the octupole centered on the oxygen appear to describe the electrostatic potential from electronic structure calculations better than four- and five-site models, and molecular multipole models give better agreement with the temperature and pressure dependence of many liquid state properties of water while retaining the computational efficiency of three-site models. Here, the influence of the shape of the molecular charge distribution on liquid state properties is examined by correlating multipoles of non-polarizable water models with their liquid state properties in computer simulations. This will aid in the development of accurate water models for classical simulations as well as in determining the accuracy needed in quantum mechanical/molecular mechanical studies and ab initio molecular dynamics simulations of water. More fundamentally, this will lead to a greater understanding of how the charge distribution of a water molecule leads to the unique properties of liquid water. In particular, these studies indicate that p-orbital charge out of the molecular plane is important.

Three dimensional grain boundary modeling in polycrystalline plasticity

NASA Astrophysics Data System (ADS)

Yalçinkaya, Tuncay; Özdemir, Izzet; Fırat, Ali Osman

2018-05-01

At grain scale, polycrystalline materials develop heterogeneous plastic deformation fields, localizations and stress concentrations due to variation of grain orientations, geometries and defects. Development of inter-granular stresses due to misorientation are crucial for a range of grain boundary (GB) related failure mechanisms, such as stress corrosion cracking (SCC) and fatigue cracking. Local crystal plasticity finite element modelling of polycrystalline metals at micron scale results in stress jumps at the grain boundaries. Moreover, the concepts such as the transmission of dislocations between grains and strength of the grain boundaries are not included in the modelling. The higher order strain gradient crystal plasticity modelling approaches offer the possibility of defining grain boundary conditions. However, these conditions are mostly not dependent on misorientation of grains and can define only extreme cases. For a proper definition of grain boundary behavior in plasticity, a model for grain boundary behavior should be incorporated into the plasticity framework. In this context, a particular grain boundary model ([l]) is incorporated into a strain gradient crystal plasticity framework ([2]). In a 3-D setting, both bulk and grain boundary models are implemented as user-defined elements in Abaqus. The strain gradient crystal plasticity model works in the bulk elements and considers displacements and plastic slips as degree of freedoms. Interface elements model the plastic slip behavior, yet they do not possess any kind of mechanical cohesive behavior. The physical aspects of grain boundaries and the performance of the model are addressed through numerical examples.

Trace element and isotope geochemistry of Cretaceous-Tertiary boundary sediments: identification of extra-terrestrial and volcanic components

NASA Technical Reports Server (NTRS)

Margolis, S. V.; Doehne, E. F.

1988-01-01

Trace element and stable isotope analyses were performed on a series of sediment samples crossing the Cretaceous-Tertiary (K-T) boundary from critical sections at Aumaya and Sopelano, Spain. The aim is to possibly distinguish extraterrestrial vs. volcanic or authigenic concentration of platinum group and other elements in K-T boundary transitional sediments. These sediments also have been shown to contain evidence for step-wise extinction of several groups of marine invertebrates, associated with negative oxygen and carbon isotope excursions occurring during the last million years of the Cretaceous. These isotope excursions have been interpreted to indicate major changes in ocean thermal regime, circulation, and ecosystems that may be related to multiple events during latest Cretaceous time. Results to date on the petrographic and geochemical analyses of the Late Cretaceous and Early Paleocene sediments indicate that diagenesis has obviously affected the trace element geochemistry and stable isotope compositions at Zumaya. Mineralogical and geochemical analysis of K-T boundary sediments at Zumaya suggest that a substantial fraction of anomalous trace elements in the boundary marl are present in specific mineral phases. Platinum and nickel grains perhaps represent the first direct evidence of siderophile-rich minerals at the boundary. The presence of spinels and Ni-rich particles as inclusions in aluminosilicate spherules from Zumaya suggests an original, non-diagenetic origin for the spherules. Similar spherules from southern Spain (Caravaca), show a strong marine authigenic overprint. This research represents a new approach in trying to directly identify the sedimentary mineral components that are responsible for the trace element concentrations associated with the K-T boundary.

Tomographic PIV investigation of roughness-induced transition in a hypersonic boundary layer

NASA Astrophysics Data System (ADS)

Avallone, F.; Ye, Q.; Schrijer, F. F. J.; Scarano, F.; Cardone, G.

2014-11-01

The disturbance generated by roughness elements in a hypersonic laminar boundary layer is investigated, with attention to its three-dimensional properties. The transition of the boundary layer is inspected with tomographic particle image velocimetry that is applied for the first time at Mach 7.5 inside a short duration hypersonic wind tunnel. A low aspect ratio cylindrical roughness element is installed on a flat plate, and experiments are conducted downstream of the element describing the mean velocity field and the turbulent fluctuations. Details of the experimental procedure needed to realize these measurements are discussed, along with the fluid dynamic behaviour of the perturbed hypersonic boundary layer.

RPYFMM: Parallel adaptive fast multipole method for Rotne-Prager-Yamakawa tensor in biomolecular hydrodynamics simulations

NASA Astrophysics Data System (ADS)

Guan, W.; Cheng, X.; Huang, J.; Huber, G.; Li, W.; McCammon, J. A.; Zhang, B.

2018-06-01

RPYFMM is a software package for the efficient evaluation of the potential field governed by the Rotne-Prager-Yamakawa (RPY) tensor interactions in biomolecular hydrodynamics simulations. In our algorithm, the RPY tensor is decomposed as a linear combination of four Laplace interactions, each of which is evaluated using the adaptive fast multipole method (FMM) (Greengard and Rokhlin, 1997) where the exponential expansions are applied to diagonalize the multipole-to-local translation operators. RPYFMM offers a unified execution on both shared and distributed memory computers by leveraging the DASHMM library (DeBuhr et al., 2016, 2018). Preliminary numerical results show that the interactions for a molecular system of 15 million particles (beads) can be computed within one second on a Cray XC30 cluster using 12,288 cores, while achieving approximately 54% strong-scaling efficiency.

On the dynamic toroidal multipoles from localized electric current distributions.

PubMed

Fernandez-Corbaton, Ivan; Nanz, Stefan; Rockstuhl, Carsten

2017-08-08

We analyze the dynamic toroidal multipoles and prove that they do not have an independent physical meaning with respect to their interaction with electromagnetic waves. We analytically show how the split into electric and toroidal parts causes the appearance of non-radiative components in each of the two parts. These non-radiative components, which cancel each other when both parts are summed, preclude the separate determination of each part by means of measurements of the radiation from the source or of its coupling to external electromagnetic waves. In other words, there is no toroidal radiation or independent toroidal electromagnetic coupling. The formal meaning of the toroidal multipoles is clear in our derivations. They are the higher order terms of an expansion of the multipolar coefficients of electric parity with respect to the electromagnetic size of the source.

Application of the Boundary Element Method to Fatigue Crack Growth Analysis

DTIC Science & Technology

1988-09-01

III, and Noetic PROBE in Section IV. Correlation of the boundary element method and modeling techniques employed in this study were shown with the...distribution unlimited I I I Preface! 3 The purpose of this study was to apply the boundary element method (BEM) to two dimensional fracture mechanics...problems, and to use the BEM to analyze the interference effects of holes on cracks through a parametric study of a two hole 3 tension strip. The study

An integral equation formulation for rigid bodies in Stokes flow in three dimensions

NASA Astrophysics Data System (ADS)

Corona, Eduardo; Greengard, Leslie; Rachh, Manas; Veerapaneni, Shravan

2017-03-01

We present a new derivation of a boundary integral equation (BIE) for simulating the three-dimensional dynamics of arbitrarily-shaped rigid particles of genus zero immersed in a Stokes fluid, on which are prescribed forces and torques. Our method is based on a single-layer representation and leads to a simple second-kind integral equation. It avoids the use of auxiliary sources within each particle that play a role in some classical formulations. We use a spectrally accurate quadrature scheme to evaluate the corresponding layer potentials, so that only a small number of spatial discretization points per particle are required. The resulting discrete sums are computed in O (n) time, where n denotes the number of particles, using the fast multipole method (FMM). The particle positions and orientations are updated by a high-order time-stepping scheme. We illustrate the accuracy, conditioning and scaling of our solvers with several numerical examples.

Numerical study of laminar plasma dynamo in cylindrical and spherical geometries

NASA Astrophysics Data System (ADS)

Khalzov, Ivan; Bayliss, Adam; Ebrahimi, Fatima; Forest, Cary; Schnack, Dalton

2009-05-01

We have performed the numerical investigation of possibility of laminar dynamo in two new experiments, Plasma Couette and Plasma Dynamo, which have been designed at the University of Wisconsin-Madison. The plasma is confined by a strong multipole magnetic field localized at the boundary of cylindrical (Plasma Couette) or spherical (Plasma Dynamo) chamber. Electrodes positioned between the magnet rings can be biased with arbitrary potentials so that Lorenz force ExB drives any given toroidal velocity profile at the surface. Using the extended MHD code, NIMROD, we have modeled several types of plasma flows appropriate for dynamo excitation. It is found that for high magnetic Reynolds numbers the counter-rotating von Karman flow (in cylinder) and Dudley-James flow (in sphere) can lead to self-generation of non-axisymmetric magnetic field. This field saturates at certain amplitude corresponding to a new stable equilibrium. The structure of this equilibrium is considered.

An Experimental Investigation of the Confluent Boundary Layer on a High-Lift System

NASA Technical Reports Server (NTRS)

Thomas, F. O.; Nelson, R. C.

1997-01-01

This paper describes a fundamental experimental investigation of the confluent boundary layer generated by the interaction of a leading-edge slat wake with the boundary layer on the main element of a multi-element airfoil model. The slat and airfoil model geometry are both fully two-dimensional. The research reported in this paper is performed in an attempt to investigate the flow physics of confluent boundary layers and to build an archival data base on the interaction of the slat wake and the main element wall layer. In addition, an attempt is made to clearly identify the role that slat wake / airfoil boundary layer confluence has on lift production and how this occurs. Although complete LDV flow surveys were performed for a variety of slat gap and overhang settings, in this report the focus is on two cases representing both strong and weak wake boundary layer confluence.

Hexahedral finite element mesh coarsening using pillowing technique

DOEpatents

Staten, Matthew L [Pittsburgh, PA; Woodbury, Adam C [Provo, UT; Benzley, Steven E [Provo, UT; Shepherd, Jason F [Edgewood, NM

2012-06-05

A techniques for coarsening a hexahedral mesh is described. The technique includes identifying a coarsening region within a hexahedral mesh to be coarsened. A boundary sheet of hexahedral elements is inserted into the hexahedral mesh around the coarsening region. A column of hexahedral elements is identified within the boundary sheet. The column of hexahedral elements is collapsed to create an extraction sheet of hexahedral elements contained within the coarsening region. Then, the extraction sheet of hexahedral elements is extracted to coarsen the hexahedral mesh.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miskimen, R.A.; Ammons, E.A.; Arruda-Neto, J.D.T.

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-rulemore » 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.« less

Resonance line polarization and the Hanle effect in optically thick media. I - Formulation for the two-level atom

NASA Astrophysics Data System (ADS)

Landi Degl'Innocenti, E.; Bommier, V.; Sahal-Brechot, S.

1990-08-01

A general formalism is presented to describe resonance line polarization for a two-level atom in an optically thick, three-dimensional medium embedded in an arbitrary varying magnetic field and irradiated by an arbitrary radiation field. The magnetic field is supposed sufficiently small to induce a Zeeman splitting much smaller than the typical line width. By neglecting atomic polarization in the lower level and stimulated emission, an integral equation is derived for the multipole moments of the density matrix of the upper level. This equation shows how the multipole moments at any assigned point of the medium are coupled to the multipole moments relative at a different point as a consequence of the propagation of polarized radiation between the two points. The equation also accounts for the effect of the magnetic field, described by a kernel locally connecting multipole moments of the same rank, and for the role of inelastic and elastic (or depolarizing) collisions. After having given its formal derivation for the general case, the integral equation is particularized to the one-dimensional and two-dimensional cases. For the one-dimensional case of a plane parallel atmosphere, neglecting both the magnetic field and depolarizing collisions, the equation here derived reduces to a previous one given by Rees (1978).

Radical-Driven Silicon Surface Passivation for Organic-Inorganic Hybrid Photovoltaics

NASA Astrophysics Data System (ADS)

Chandra, Nitish

The advent of metamaterials has increased the complexity of possible light-matter interactions, creating gaps in knowledge and violating various commonly used approximations and rendering some common mathematical frameworks incomplete. Our forward scattering experiments on metallic shells and cavities have created a need for a rigorous geometry-based analysis of scattering problems and more rigorous current distribution descriptions in the volume of the scattering object. In order to build an accurate understanding of these interactions, we have revisited the fundamentals of Maxwell's equations, electromagnetic potentials and boundary conditions to build a bottom-up geometry-based analysis of scattering. Individual structures or meta-atoms can be designed to localize the incident electromagnetic radiation in order to create a change in local constitutive parameters and possible nonlinear responses. Hence, in next generation engineered materials, an accurate determination of current distribution on the surface and in the structure's volume play an important role in describing and designing desired properties. Multipole expansions of the exact current distribution determined using principles of differential geometry provides an elegant way to study these local interactions of meta-atoms. The dynamics of the interactions can be studied using the behavior of the polarization and magnetization densities generated by localized current densities interacting with the electromagnetic potentials associated with the incident waves. The multipole method combined with propagation of electromagnetic potentials can be used to predict a large variety of linear and nonlinear physical phenomena. This has been demonstrated in experiments that enable the analog detection of sources placed at subwavelength separation by using time reversal of observed signals. Time reversal is accomplished by reversing the direction of the magnetic dipole in bianisotropic metasurfaces while simultaneously providing a method to reduce the losses often observed when light interacts with meta-structures.

Dynamics of axial torsional libration under the mantle-inner core gravitational interaction

NASA Astrophysics Data System (ADS)

Chao, B. F.

2017-01-01

The aims of this paper are (i) formulating the dynamics of the mantle-inner core gravitational (MICG) interaction in terms of the spherical-harmonic multipoles of mass density. The modeled MICG system is composed of two concentric rigid bodies (mantle and inner core) of near-spherical but otherwise heterogeneous configuration, with a fluid outer core in between playing a passive role. We derive the general equation of motion for the vector rotation but only focus on the polar component that describes the MICG axial torsional libration. The torsion constant and hence the square of the natural frequency of the libration is proportional to the product of the equatorial ellipticities of the mantle and inner-core geoid embodied in their multipoles (of two different types) of degree 2 and order 2 (such as the Large Low-Shear-Velocity Provinces above the core-mantle boundary) and (ii) studying the geophysical implications upon equating the said MICG libration to the steady 6 year oscillation that are observed in the Earth's spin rate or the length-of-day variation (ΔLOD). In particular, the MICG torsion constant is found to be Γ>˜z = CIC σz2 ≈ 6.5 × 1019 N m, while the inner core's (BIC - AIC) ≈ 1.08 × 1031 kg m2 gives the inner core triaxiality (BIC - AIC)/CIC ≈ 1.8 × 10-4, about 8 times the whole-Earth value. It is also asserted that the required inner-core ellipticity amounts to no more than 140 m in geoid height, much smaller than the sensitivity required for the seismic wave travel time to resolve the variation of the inner core.

Reachable Sets for Multiple Asteroid Sample Return Missions

DTIC Science & Technology

2005-12-01

reduce the number of feasible asteroid targets. Reachable sets are defined in a reduced classical orbital element space. The boundary of this...Reachable sets are defined in a reduced classical orbital element space. The boundary of this reduced space is obtained by extremizing a family of...aliasing problems. Other coordinate elements , such as equinoctial elements , can provide a set of singularity-free slowly changing variables, but

Finite Element Modeling of Scattering from Underwater Proud and Buried Military Munitions

DTIC Science & Technology

2017-02-28

FINAL REPORT Finite Element Modeling of Scattering from Underwater Proud and Buried Military Munitions SERDP Project MR-2408 JULY 2017...solution and the red dash-dot line repre- sents the coupled finite -boundary element solution. . . . . . . . . . . . . . . . . . 11 3 The scattering...dot line represents the coupled finite -boundary element solution. . . . . . . . 11 i 4 The scattering amplitude as a function of the receiver angle for

A finite element-boundary integral method for cavities in a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. However, due to a lack of rigorous mathematical models for conformal antenna arrays, antenna designers resort to measurement and planar antenna concepts for designing non-planar conformal antennas. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. We extend this formulation to conformal arrays on large metallic cylinders. In this report, we develop the mathematical formulation. In particular, we discuss the shape functions, the resulting finite elements and the boundary integral equations, and the solution of the conformal finite element-boundary integral system. Some validation results are presented and we further show how this formulation can be applied with minimal computational and memory resources.

Planck 2015 results: XI. CMB power spectra, likelihoods, and robustness of parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aghanim, N.; Arnaud, M.; Ashdown, M.

This study presents the Planck 2015 likelihoods, statistical descriptions of the 2-point correlationfunctions of the cosmic microwave background (CMB) temperature and polarization fluctuations that account for relevant uncertainties, both instrumental and astrophysical in nature. They are based on the same hybrid approach used for the previous release, i.e., a pixel-based likelihood at low multipoles (ℓ< 30) and a Gaussian approximation to the distribution of cross-power spectra at higher multipoles. The main improvements are the use of more and better processed data and of Planck polarization information, along with more detailed models of foregrounds and instrumental uncertainties. The increased redundancy broughtmore » by more than doubling the amount of data analysed enables further consistency checks and enhanced immunity to systematic effects. It also improves the constraining power of Planck, in particular with regard to small-scale foreground properties. Progress in the modelling of foreground emission enables the retention of a larger fraction of the sky to determine the properties of the CMB, which also contributes to the enhanced precision of the spectra. Improvements in data processing and instrumental modelling further reduce uncertainties. Extensive tests establish the robustness and accuracy of the likelihood results, from temperature alone, from polarization alone, and from their combination. For temperature, we also perform a full likelihood analysis of realistic end-to-end simulations of the instrumental response to the sky, which were fed into the actual data processing pipeline; this does not reveal biases from residual low-level instrumental systematics. Even with the increase in precision and robustness, the ΛCDM cosmological model continues to offer a very good fit to the Planck data. The slope of the primordial scalar fluctuations, n s, is confirmed smaller than unity at more than 5σ from Planck alone. We further validate the robustness of the likelihood results against specific extensions to the baseline cosmology, which are particularly sensitive to data at high multipoles. For instance, the effective number of neutrino species remains compatible with the canonical value of 3.046. For this first detailed analysis of Planck polarization spectra, we concentrate at high multipoles on the E modes, leaving the analysis of the weaker B modes to future work. At low multipoles we use temperature maps at all Planck frequencies along with a subset of polarization data. These data take advantage of Planck’s wide frequency coverage to improve the separation of CMB and foreground emission. Within the baseline ΛCDM cosmology this requires τ = 0.078 ± 0.019 for the reionization optical depth, which is significantly lower than estimates without the use of high-frequency data for explicit monitoring of dust emission. At high multipoles we detect residual systematic errors in E polarization, typically at the μK 2 level; we therefore choose to retain temperature information alone for high multipoles as the recommended baseline, in particular for testing non-minimal models. Finally and nevertheless, the high-multipole polarization spectra from Planck are already good enough to enable a separate high-precision determination of the parameters of the ΛCDM model, showing consistency with those established independently from temperature information alone.« less

Planck 2015 results. XI. CMB power spectra, likelihoods, and robustness of parameters

NASA Astrophysics Data System (ADS)

Planck Collaboration; Aghanim, N.; Arnaud, M.; Ashdown, M.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Bartlett, J. G.; Bartolo, N.; Battaner, E.; Benabed, K.; Benoît, A.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bock, J. J.; Bonaldi, A.; Bonavera, L.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Boulanger, F.; Bucher, M.; Burigana, C.; Butler, R. C.; Calabrese, E.; Cardoso, J.-F.; Catalano, A.; Challinor, A.; Chiang, H. C.; Christensen, P. R.; Clements, D. L.; Colombo, L. P. L.; Combet, C.; Coulais, A.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Désert, F.-X.; Di Valentino, E.; Dickinson, C.; Diego, J. M.; Dolag, K.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Ducout, A.; Dunkley, J.; Dupac, X.; Efstathiou, G.; Elsner, F.; Enßlin, T. A.; Eriksen, H. K.; Fergusson, J.; Finelli, F.; Forni, O.; Frailis, M.; Fraisse, A. A.; Franceschi, E.; Frejsel, A.; Galeotta, S.; Galli, S.; Ganga, K.; Gauthier, C.; Gerbino, M.; Giard, M.; Gjerløw, E.; González-Nuevo, J.; Górski, K. M.; Gratton, S.; Gregorio, A.; Gruppuso, A.; Gudmundsson, J. E.; Hamann, J.; Hansen, F. K.; Harrison, D. L.; Helou, G.; Henrot-Versillé, S.; Hernández-Monteagudo, C.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Holmes, W. A.; Hornstrup, A.; Huffenberger, K. M.; Hurier, G.; Jaffe, A. H.; Jones, W. C.; Juvela, M.; Keihänen, E.; Keskitalo, R.; Kiiveri, K.; Knoche, J.; Knox, L.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lähteenmäki, A.; Lamarre, J.-M.; Lasenby, A.; Lattanzi, M.; Lawrence, C. R.; Le Jeune, M.; Leonardi, R.; Lesgourgues, J.; Levrier, F.; Lewis, A.; Liguori, M.; Lilje, P. B.; Lilley, M.; Linden-Vørnle, M.; Lindholm, V.; López-Caniego, M.; Macías-Pérez, J. F.; Maffei, B.; Maggio, G.; Maino, D.; Mandolesi, N.; Mangilli, A.; Maris, M.; Martin, P. G.; Martínez-González, E.; Masi, S.; Matarrese, S.; Meinhold, P. R.; Melchiorri, A.; Migliaccio, M.; Millea, M.; Mitra, S.; Miville-Deschênes, M.-A.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Mottet, S.; Munshi, D.; Murphy, J. A.; Narimani, A.; Naselsky, P.; Nati, F.; Natoli, P.; Noviello, F.; Novikov, D.; Novikov, I.; Oxborrow, C. A.; Paci, F.; Pagano, L.; Pajot, F.; Paoletti, D.; Partridge, B.; Pasian, F.; Patanchon, G.; Pearson, T. J.; Perdereau, O.; Perotto, L.; Pettorino, V.; Piacentini, F.; Piat, M.; Pierpaoli, E.; Pietrobon, D.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Ponthieu, N.; Pratt, G. W.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Reinecke, M.; Remazeilles, M.; Renault, C.; Renzi, A.; Ristorcelli, I.; Rocha, G.; Rossetti, M.; Roudier, G.; Rouillé d'Orfeuil, B.; Rubiño-Martín, J. A.; Rusholme, B.; Salvati, L.; Sandri, M.; Santos, D.; Savelainen, M.; Savini, G.; Scott, D.; Serra, P.; Spencer, L. D.; Spinelli, M.; Stolyarov, V.; Stompor, R.; Sunyaev, R.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Trombetti, T.; Tucci, M.; Tuovinen, J.; Umana, G.; Valenziano, L.; Valiviita, J.; Van Tent, F.; Vielva, P.; Villa, F.; Wade, L. A.; Wandelt, B. D.; Wehus, I. K.; Yvon, D.; Zacchei, A.; Zonca, A.

2016-09-01

This paper presents the Planck 2015 likelihoods, statistical descriptions of the 2-point correlationfunctions of the cosmic microwave background (CMB) temperature and polarization fluctuations that account for relevant uncertainties, both instrumental and astrophysical in nature. They are based on the same hybrid approach used for the previous release, I.e., a pixel-based likelihood at low multipoles (ℓ< 30) and a Gaussian approximation to the distribution of cross-power spectra at higher multipoles. The main improvements are the use of more and better processed data and of Planck polarization information, along with more detailed models of foregrounds and instrumental uncertainties. The increased redundancy brought by more than doubling the amount of data analysed enables further consistency checks and enhanced immunity to systematic effects. It also improves the constraining power of Planck, in particular with regard to small-scale foreground properties. Progress in the modelling of foreground emission enables the retention of a larger fraction of the sky to determine the properties of the CMB, which also contributes to the enhanced precision of the spectra. Improvements in data processing and instrumental modelling further reduce uncertainties. Extensive tests establish the robustness and accuracy of the likelihood results, from temperature alone, from polarization alone, and from their combination. For temperature, we also perform a full likelihood analysis of realistic end-to-end simulations of the instrumental response to the sky, which were fed into the actual data processing pipeline; this does not reveal biases from residual low-level instrumental systematics. Even with the increase in precision and robustness, the ΛCDM cosmological model continues to offer a very good fit to the Planck data. The slope of the primordial scalar fluctuations, ns, is confirmed smaller than unity at more than 5σ from Planck alone. We further validate the robustness of the likelihood results against specific extensions to the baseline cosmology, which are particularly sensitive to data at high multipoles. For instance, the effective number of neutrino species remains compatible with the canonical value of 3.046. For this first detailed analysis of Planck polarization spectra, we concentrate at high multipoles on the E modes, leaving the analysis of the weaker B modes to future work. At low multipoles we use temperature maps at all Planck frequencies along with a subset of polarization data. These data take advantage of Planck's wide frequency coverage to improve the separation of CMB and foreground emission. Within the baseline ΛCDM cosmology this requires τ = 0.078 ± 0.019 for the reionization optical depth, which is significantly lower than estimates without the use of high-frequency data for explicit monitoring of dust emission. At high multipoles we detect residual systematic errors in E polarization, typically at the μK2 level; we therefore choose to retain temperature information alone for high multipoles as the recommended baseline, in particular for testing non-minimal models. Nevertheless, the high-multipole polarization spectra from Planck are already good enough to enable a separate high-precision determination of the parameters of the ΛCDM model, showing consistency with those established independently from temperature information alone.

Planck 2015 results: XI. CMB power spectra, likelihoods, and robustness of parameters

DOE PAGES

Aghanim, N.; Arnaud, M.; Ashdown, M.; ...

2016-09-20

This study presents the Planck 2015 likelihoods, statistical descriptions of the 2-point correlationfunctions of the cosmic microwave background (CMB) temperature and polarization fluctuations that account for relevant uncertainties, both instrumental and astrophysical in nature. They are based on the same hybrid approach used for the previous release, i.e., a pixel-based likelihood at low multipoles (ℓ< 30) and a Gaussian approximation to the distribution of cross-power spectra at higher multipoles. The main improvements are the use of more and better processed data and of Planck polarization information, along with more detailed models of foregrounds and instrumental uncertainties. The increased redundancy broughtmore » by more than doubling the amount of data analysed enables further consistency checks and enhanced immunity to systematic effects. It also improves the constraining power of Planck, in particular with regard to small-scale foreground properties. Progress in the modelling of foreground emission enables the retention of a larger fraction of the sky to determine the properties of the CMB, which also contributes to the enhanced precision of the spectra. Improvements in data processing and instrumental modelling further reduce uncertainties. Extensive tests establish the robustness and accuracy of the likelihood results, from temperature alone, from polarization alone, and from their combination. For temperature, we also perform a full likelihood analysis of realistic end-to-end simulations of the instrumental response to the sky, which were fed into the actual data processing pipeline; this does not reveal biases from residual low-level instrumental systematics. Even with the increase in precision and robustness, the ΛCDM cosmological model continues to offer a very good fit to the Planck data. The slope of the primordial scalar fluctuations, n s, is confirmed smaller than unity at more than 5σ from Planck alone. We further validate the robustness of the likelihood results against specific extensions to the baseline cosmology, which are particularly sensitive to data at high multipoles. For instance, the effective number of neutrino species remains compatible with the canonical value of 3.046. For this first detailed analysis of Planck polarization spectra, we concentrate at high multipoles on the E modes, leaving the analysis of the weaker B modes to future work. At low multipoles we use temperature maps at all Planck frequencies along with a subset of polarization data. These data take advantage of Planck’s wide frequency coverage to improve the separation of CMB and foreground emission. Within the baseline ΛCDM cosmology this requires τ = 0.078 ± 0.019 for the reionization optical depth, which is significantly lower than estimates without the use of high-frequency data for explicit monitoring of dust emission. At high multipoles we detect residual systematic errors in E polarization, typically at the μK 2 level; we therefore choose to retain temperature information alone for high multipoles as the recommended baseline, in particular for testing non-minimal models. Finally and nevertheless, the high-multipole polarization spectra from Planck are already good enough to enable a separate high-precision determination of the parameters of the ΛCDM model, showing consistency with those established independently from temperature information alone.« less

ALGORITHM TO REDUCE APPROXIMATION ERROR FROM THE COMPLEX-VARIABLE BOUNDARY-ELEMENT METHOD APPLIED TO SOIL FREEZING.

USGS Publications Warehouse

Hromadka, T.V.; Guymon, G.L.

1985-01-01

An algorithm is presented for the numerical solution of the Laplace equation boundary-value problem, which is assumed to apply to soil freezing or thawing. The Laplace equation is numerically approximated by the complex-variable boundary-element method. The algorithm aids in reducing integrated relative error by providing a true measure of modeling error along the solution domain boundary. This measure of error can be used to select locations for adding, removing, or relocating nodal points on the boundary or to provide bounds for the integrated relative error of unknown nodal variable values along the boundary.

Mechanism of Chromosomal Boundary Action: Roadblock, Sink, or Loop?

PubMed Central

Gohl, Daryl; Aoki, Tsutomu; Blanton, Jason; Shanower, Greg; Kappes, Gretchen; Schedl, Paul

2011-01-01

Boundary elements or insulators subdivide eukaryotic chromosomes into a series of structurally and functionally autonomous domains. They ensure that the action of enhancers and silencers is restricted to the domain in which these regulatory elements reside. Three models, the roadblock, sink/decoy, and topological loop, have been proposed to explain the insulating activity of boundary elements. Strong predictions about how boundaries will function in different experimental contexts can be drawn from these models. In the studies reported here, we have designed assays that test these predictions. The results of our assays are inconsistent with the expectations of the roadblock and sink models. Instead, they support the topological loop model. PMID:21196526

Boundary Layer Effect on Behavior of Discrete Models

PubMed Central

Eliáš, Jan

2017-01-01

The paper studies systems of rigid bodies with randomly generated geometry interconnected by normal and tangential bonds. The stiffness of these bonds determines the macroscopic elastic modulus while the macroscopic Poisson’s ratio of the system is determined solely by the normal/tangential stiffness ratio. Discrete models with no directional bias have the same probability of element orientation for any direction and therefore the same mechanical properties in a statistical sense at any point and direction. However, the layers of elements in the vicinity of the boundary exhibit biased orientation, preferring elements parallel with the boundary. As a consequence, when strain occurs in this direction, the boundary layer becomes stiffer than the interior for the normal/tangential stiffness ratio larger than one, and vice versa. Nonlinear constitutive laws are typically such that the straining of an element in shear results in higher strength and ductility than straining in tension. Since the boundary layer tends, due to the bias in the elemental orientation, to involve more tension than shear at the contacts, it also becomes weaker and less ductile. The paper documents these observations and compares them to the results of theoretical analysis. PMID:28772517

System and method for trapping and measuring a charged particle in a liquid

DOEpatents

Reed, Mark A; Krstic, Predrag S; Guan, Weihua; Zhao, Xiongce

2013-07-23

A system and method for trapping a charged particle is disclosed. A time-varying periodic multipole electric potential is generated in a trapping volume. A charged particle under the influence of the multipole electric field is confined to the trapping volume. A three electrode configuration giving rise to a 3D Paul trap and a four planar electrode configuration giving rise to a 2D Paul trap are disclosed.

System and method for trapping and measuring a charged particle in a liquid

DOEpatents

Reed, Mark A; Krstic, Predrag S; Guan, Weihua; Zhao, Xiongce

2012-10-23

A system and method for trapping a charged particle is disclosed. A time-varying periodic multipole electric potential is generated in a trapping volume. A charged particle under the influence of the multipole electric field is confined to the trapping volume. A three electrode configuration giving rise to a 3D Paul trap and a four planar electrode configuration giving rise to a 2D Paul trap are disclosed.

Nonequilibrium electromagnetics: Local and macroscopic fields and constitutive relationships

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker-Jarvis, James; Kabos, Pavel; Holloway, Christopher L.

We study the electrodynamics of materials using a Liouville-Hamiltonian-based statistical-mechanical theory. Our goal is to develop electrodynamics from an ensemble-average viewpoint that is valid for microscopic and nonequilibrium systems at molecular to submolecular scales. This approach is not based on a Taylor series expansion of the charge density to obtain the multipoles. Instead, expressions of the molecular multipoles are used in an inverse problem to obtain the averaging statistical-density function that is used to obtain the macroscopic fields. The advantages of this method are that the averaging function is constructed in a self-consistent manner and the molecules can either bemore » treated as point multipoles or contain more microstructure. Expressions for the local and macroscopic fields are obtained, and evolution equations for the constitutive parameters are developed. We derive equations for the local field as functions of the applied, polarization, magnetization, strain density, and macroscopic fields.« less

Accurate van der Waals coefficients from density functional theory

PubMed Central

Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn

2012-01-01

The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilities and van der Waals (vdW) coefficients of all orders from the electron density and static multipole polarizabilities of each atom or other spherical object, without empirical fitting. Our dynamic polarizabilities (dipole, quadrupole, octupole, etc.) are exact in the zero- and high-frequency limits, and exact at all frequencies for a metallic sphere of uniform density. Our theory predicts dynamic multipole polarizabilities in excellent agreement with more expensive many-body methods, and yields therefrom vdW coefficients C6, C8, C10 for atom pairs with a mean absolute relative error of only 3%. PMID:22205765

Computational electromagnetics: the physics of smooth versus oscillatory fields.

PubMed

Chew, W C

2004-03-15

This paper starts by discussing the difference in the physics between solutions to Laplace's equation (static) and Maxwell's equations for dynamic problems (Helmholtz equation). Their differing physical characters are illustrated by how the two fields convey information away from their source point. The paper elucidates the fact that their differing physical characters affect the use of Laplacian field and Helmholtz field in imaging. They also affect the design of fast computational algorithms for electromagnetic scattering problems. Specifically, a comparison is made between fast algorithms developed using wavelets, the simple fast multipole method, and the multi-level fast multipole algorithm for electrodynamics. The impact of the physical characters of the dynamic field on the parallelization of the multi-level fast multipole algorithm is also discussed. The relationship of diagonalization of translators to group theory is presented. Finally, future areas of research for computational electromagnetics are described.

Microfluidic quadrupole and floating concentration gradient.

PubMed

Qasaimeh, Mohammad A; Gervais, Thomas; Juncker, David

2011-09-06

The concept of fluidic multipoles, in analogy to electrostatics, has long been known as a particular class of solutions of the Navier-Stokes equation in potential flows; however, experimental observations of fluidic multipoles and of their characteristics have not been reported yet. Here we present a two-dimensional microfluidic quadrupole and a theoretical analysis consistent with the experimental observations. The microfluidic quadrupole was formed by simultaneously injecting and aspirating fluids from two pairs of opposing apertures in a narrow gap formed between a microfluidic probe and a substrate. A stagnation point was formed at the centre of the microfluidic quadrupole, and its position could be rapidly adjusted hydrodynamically. Following the injection of a solute through one of the poles, a stationary, tunable, and movable-that is, 'floating'-concentration gradient was formed at the stagnation point. Our results lay the foundation for future combined experimental and theoretical exploration of microfluidic planar multipoles including convective-diffusive phenomena.

COMPLEX VARIABLE BOUNDARY ELEMENT METHOD: APPLICATIONS.

USGS Publications Warehouse

Hromadka, T.V.; Yen, C.C.; Guymon, G.L.

1985-01-01

The complex variable boundary element method (CVBEM) is used to approximate several potential problems where analytical solutions are known. A modeling result produced from the CVBEM is a measure of relative error in matching the known boundary condition values of the problem. A CVBEM error-reduction algorithm is used to reduce the relative error of the approximation by adding nodal points in boundary regions where error is large. From the test problems, overall error is reduced significantly by utilizing the adaptive integration algorithm.

User's Manual for FEM-BEM Method. 1.0

NASA Technical Reports Server (NTRS)

Butler, Theresa; Deshpande, M. D. (Technical Monitor)

2002-01-01

A user's manual for using FORTRAN code to perform electromagnetic analysis of arbitrarily shaped material cylinders using a hybrid method that combines the finite element method (FEM) and the boundary element method (BEM). In this method, the material cylinder is enclosed by a fictitious boundary and the Maxwell's equations are solved by FEM inside the boundary and by BEM outside the boundary. The electromagnetic scattering on several arbitrarily shaped material cylinders using this FORTRAN code is computed to as examples.

Probabilistic boundary element method

NASA Technical Reports Server (NTRS)

Cruse, T. A.; Raveendra, S. T.

1989-01-01

The purpose of the Probabilistic Structural Analysis Method (PSAM) project is to develop structural analysis capabilities for the design analysis of advanced space propulsion system hardware. The boundary element method (BEM) is used as the basis of the Probabilistic Advanced Analysis Methods (PADAM) which is discussed. The probabilistic BEM code (PBEM) is used to obtain the structural response and sensitivity results to a set of random variables. As such, PBEM performs analogous to other structural analysis codes such as finite elements in the PSAM system. For linear problems, unlike the finite element method (FEM), the BEM governing equations are written at the boundary of the body only, thus, the method eliminates the need to model the volume of the body. However, for general body force problems, a direct condensation of the governing equations to the boundary of the body is not possible and therefore volume modeling is generally required.

Chromatin insulator elements: establishing barriers to set heterochromatin boundaries.

PubMed

Barkess, Gráinne; West, Adam G

2012-02-01

Epigenomic profiling has revealed that substantial portions of genomes in higher eukaryotes are organized into extensive domains of transcriptionally repressive chromatin. The boundaries of repressive chromatin domains can be fixed by DNA elements known as barrier insulators, to both shield neighboring gene expression and to maintain the integrity of chromosomal silencing. Here, we examine the current progress in identifying vertebrate barrier elements and their binding factors. We overview the design of the reporter assays used to define enhancer-blocking and barrier insulators. We look at the mechanisms vertebrate barrier proteins, such as USF1 and VEZF1, employ to counteract Polycomb- and heterochromatin-associated repression. We also undertake a critical analysis of whether CTCF could also act as a barrier protein. There is good evidence that barrier elements in vertebrates can form repressive chromatin domain boundaries. Future studies will determine whether barriers are frequently used to define repressive domain boundaries in vertebrates.

A boundary integral method for numerical computation of radar cross section of 3D targets using hybrid BEM/FEM with edge elements

NASA Astrophysics Data System (ADS)

Dodig, H.

2017-11-01

This contribution presents the boundary integral formulation for numerical computation of time-harmonic radar cross section for 3D targets. Method relies on hybrid edge element BEM/FEM to compute near field edge element coefficients that are associated with near electric and magnetic fields at the boundary of the computational domain. Special boundary integral formulation is presented that computes radar cross section directly from these edge element coefficients. Consequently, there is no need for near-to-far field transformation (NTFFT) which is common step in RCS computations. By the end of the paper it is demonstrated that the formulation yields accurate results for canonical models such as spheres, cubes, cones and pyramids. Method has demonstrated accuracy even in the case of dielectrically coated PEC sphere at interior resonance frequency which is common problem for computational electromagnetic codes.

Chemical signature of a migrating grain boundaries in polycrystalline olivine

NASA Astrophysics Data System (ADS)

Boneh, Y.; Marquardt, K.; Skemer, P. A.

2017-12-01

Olivine is the most abundant phase and influences strongly the physical and chemical properties of the upper mantle. The structure and chemistry of olivine grain-boundaries is important to understand, as these interfaces provide a reservoir for incompatible elements and partial melt, and serve as a fast pathway for chemical diffusion. This project investigates the chemical characteristics of grain boundaries in an olivine-rich aggregate. The sample is composed of Fo50 olivine crystals with minor amounts of enstatite. It was previously deformed (Hansen et al., 2016) and then annealed (Boneh et al., 2017) to investigate the microstructural changes during recrystallization. This transient microstructure has a bimodal grain size distribution and includes grains that experienced abnormal grain-growth, (porphyroblasts) and highly strained grains with no significant recrystallization or growth (matrix). Using high-resolution transmission electron microscopy (HR-TEM) with energy dispersive X-ray (EDX) at the Bayerisches Geoinstitut (BGI), we characterized boundaries between pairs of porphyroblasts, pairs of matrix grains, and mixed boundaries between porphyroblast and matrix grains. It was found that the boundary between porphyroblasts is enriched in Al and Ca and depleted in Mg, in comparison to grain interiors. However, matrix-matrix boundaries show less chemical segregation of these elements. The relatively high level of chemical segregation to porphyroblast grain boundaries offers different possible interpretations: 1) During grain boundary migration incompatible elements are swept up by the migrating grain boundary. 2) Large angle grain boundaries provide a large density of energetically favorable storage sites for incompatible elements. 3) Diffusion along low angle grain boundaries is too slow to allow for fast chemical equilibration between the different grain boundaries. 4) Dislocations cores serve as an important transport media for impurities (i.e., Cottrell atmosphere). We will further discuss these different interpretations, their feasibility, and implications for the geochemistry of the mantle.

Applications of FEM and BEM in two-dimensional fracture mechanics problems

NASA Technical Reports Server (NTRS)

Min, J. B.; Steeve, B. E.; Swanson, G. R.

1992-01-01

A comparison of the finite element method (FEM) and boundary element method (BEM) for the solution of two-dimensional plane strain problems in fracture mechanics is presented in this paper. Stress intensity factors (SIF's) were calculated using both methods for elastic plates with either a single-edge crack or an inclined-edge crack. In particular, two currently available programs, ANSYS for finite element analysis and BEASY for boundary element analysis, were used.

Parts function as perceptual organizational entities in infancy.

PubMed

Kangas, Ashley; Zieber, Nicole; Hayden, Angela; Bhatt, Ramesh S

2013-08-01

Both objects and parts function as organizational entities in adult perception. Prior research has indicated that objects affect organization early in life: Infants grouped elements located within object boundaries and segregated them from those located on different objects. Here, we examined whether parts also induce grouping in infancy. Five- and 6.5-month-olds were habituated to two-part objects containing element pairs. In a subsequent test, infants treated groupings of elements that crossed part boundaries as novel, in comparison with groupings that had shared a common part during habituation. In contrast, the same arrangement of elements failed to elicit evidence of grouping in control conditions in which the elements were not surrounded by closed part boundaries. Thus, infants grouped and segregated elements on the basis of part structure. Part-based processing is a key aspect of many theories of perception. The present research adds to this literature by indicating that parts function as organizational entities early in life.

NSLS-II BPM System Protection from Rogue Mode Coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blednykh, A.; Bach, B.; Borrelli, A.

2011-03-28

Rogue mode RF shielding has been successfully designed and implemented into the production multipole vacuum chambers. In order to avoid systematic errors in the NSLS-II BPM system we introduced frequency shift of HOM's by using RF metal shielding located in the antechamber slot of each multipole vacuum chamber. To satisfy the pumping requirement the face of the shielding has been perforated with roughly 50 percent transparency. It stays clear of synchrotron radiation in each chamber.

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.

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments.

PubMed

Darley, Michael G; Handley, Chris M; Popelier, Paul L A

2008-09-09

Intramolecular polarization is the change to the electron density of a given atom upon variation in the positions of the neighboring atoms. We express the electron density in terms of multipole moments. Using glycine and N-methylacetamide (NMA) as pilot systems, we show that neural networks can capture the change in electron density due to polarization. After training, modestly sized neural networks successfully predict the atomic multipole moments from the nuclear positions of all atoms in the molecule. Accurate electrostatic energies between two atoms can be then obtained via a multipole expansion, inclusive of polarization effects. As a result polarization is successfully modeled at short-range and without an explicit polarizability tensor. This approach puts charge transfer and multipolar polarization on a common footing. The polarization procedure is formulated within the context of quantum chemical topology (QCT). Nonbonded atom-atom interactions in glycine cover an energy range of 948 kJ mol(-1), with an average energy difference between true and predicted energy of 0.2 kJ mol(-1), the largest difference being just under 1 kJ mol(-1). Very similar energy differences are found for NMA, which spans a range of 281 kJ mol(-1). The current proof-of-concept enables the construction of a new protein force field that incorporates electron density fragments that dynamically respond to their fluctuating environment.

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.

Long term dynamics of the high luminosity Large Hadron Collider with crab cavities

NASA Astrophysics Data System (ADS)

Barranco García, J.; De Maria, R.; Grudiev, A.; Tomás García, R.; Appleby, R. B.; Brett, D. R.

2016-10-01

The High Luminosity upgrade of the Large Hadron Collider (HL-LHC) aims to achieve an integrated luminosity of 200 - 300 fb-1 per year, including the contribution from the upgrade of the injector chain. For the HL-LHC the larger crossing angle together with a smaller beta function at the collision point would result in more than 70% luminosity loss due to the incomplete geometric overlap of colliding bunches. To recover head-on collisions at the high-luminosity particle-physics detectors ATLAS and CMS and benefit from the very low β* provided by the Achromatic Telescopic Squeezing (ATS) optics, a local crab cavity scheme provides transverse kicks to the proton bunches. The tight space constraints at the location of these cavities leads to designs which are axially non-symmetric, giving rise to high order multipoles components of the main deflecting mode and, since these kicks are harmonic in time, we expand them in a series of multipoles in a similar fashion as is done for static field magnets. In this work we calculate, for the first time, the higher order multipoles and their impact on beam dynamics for three different crab cavity prototypes. Different approaches to calculate the multipoles are presented. Furthermore, we perform the first calculation of their impact on the long term stability of the machine using the concept of dynamic aperture.

POWER ASYMMETRY IN COSMIC MICROWAVE BACKGROUND FLUCTUATIONS FROM FULL SKY TO SUB-DEGREE SCALES: IS THE UNIVERSE ISOTROPIC?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen, F. K.; Eriksen, H. K.; Lilje, P. B.

We repeat and extend the analysis of Eriksen et al. and Hansen et al., testing the isotropy of the cosmic microwave background fluctuations. We find that the hemispherical power asymmetry previously reported for the largest scales l = 2-40 extends to much smaller scales. In fact, for the full multipole range l = 2-600, significantly more power is found in the hemisphere centered at (theta = 107{sup 0} +- 10{sup 0}, phi = 226{sup 0} +- 10{sup 0}) in galactic co-latitude and longitude than in the opposite hemisphere, consistent with the previously detected direction of asymmetry for l = 2-40.more » We adopt a model selection test where the direction and amplitude of asymmetry, as well as the multipole range, are free parameters. A model with an asymmetric distribution of power for l = 2-600 is found to be preferred over the isotropic model at the 0.4% significance level, taking into account the additional parameters required to describe it. A similar direction of asymmetry is found independently in all six subranges of 100 multipoles between l = 2-600. None of our 9800 isotropic simulated maps show a similarly consistent direction of asymmetry over such a large multipole range. No known systematic effects or foregrounds are found to be able to explain the asymmetry.« less

Development of an integrated BEM approach for hot fluid structure interaction

NASA Technical Reports Server (NTRS)

Dargush, Gary F.; Banerjee, Prasanta K.; Honkala, Keith A.

1988-01-01

In the present work, the boundary element method (BEM) is chosen as the basic analysis tool, principally because the definition of temperature, flux, displacement and traction are very precise on a boundary-based discretization scheme. One fundamental difficulty is, of course, that a BEM formulation requires a considerable amount of analytical work, which is not needed in the other numerical methods. Progress made toward the development of a boundary element formulation for the study of hot fluid-structure interaction in Earth-to-Orbit engine hot section components is reported. The primary thrust of the program to date has been directed quite naturally toward the examination of fluid flow, since boundary element methods for fluids are at a much less developed state.

Shape optimization of three-dimensional stamped and solid automotive components

NASA Technical Reports Server (NTRS)

Botkin, M. E.; Yang, R.-J.; Bennett, J. A.

1987-01-01

The shape optimization of realistic, 3-D automotive components is discussed. The integration of the major parts of the total process: modeling, mesh generation, finite element and sensitivity analysis, and optimization are stressed. Stamped components and solid components are treated separately. For stamped parts a highly automated capability was developed. The problem description is based upon a parameterized boundary design element concept for the definition of the geometry. Automatic triangulation and adaptive mesh refinement are used to provide an automated analysis capability which requires only boundary data and takes into account sensitivity of the solution accuracy to boundary shape. For solid components a general extension of the 2-D boundary design element concept has not been achieved. In this case, the parameterized surface shape is provided using a generic modeling concept based upon isoparametric mapping patches which also serves as the mesh generator. Emphasis is placed upon the coupling of optimization with a commercially available finite element program. To do this it is necessary to modularize the program architecture and obtain shape design sensitivities using the material derivative approach so that only boundary solution data is needed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jo, J.C.; Shin, W.K.; Choi, C.Y.

Transient heat transfer problems with phase changes (Stefan problems) occur in many engineering situations, including potential core melting and solidification during pressurized-water-reactor severe accidents, ablation of thermal shields, melting and solidification of alloys, and many others. This article addresses the numerical analysis of nonlinear transient heat transfer with melting or solidification. An effective and simple procedure is presented for the simulation of the motion of the boundary and the transient temperature field during the phase change process. To accomplish this purpose, an iterative implicit solution algorithm has been developed by employing the dual-reciprocity boundary-element method. The dual-reciprocity boundary-element approach providedmore » in this article is much simpler than the usual boundary-element method in applying a reciprocity principle and an available technique for dealing with the domain integral of the boundary element formulation simultaneously. In this article, attention is focused on two-dimensional melting (ablation)/solidification problems for simplicity. The accuracy and effectiveness of the present analysis method have been illustrated through comparisons of the calculation results of some examples of one-phase ablation/solidification problems with their known semianalytical or numerical solutions where available.« less

Calculation of compressible boundary layer flow about airfoils by a finite element/finite difference method

NASA Technical Reports Server (NTRS)

Strong, Stuart L.; Meade, Andrew J., Jr.

1992-01-01

Preliminary results are presented of a finite element/finite difference method (semidiscrete Galerkin method) used to calculate compressible boundary layer flow about airfoils, in which the group finite element scheme is applied to the Dorodnitsyn formulation of the boundary layer equations. The semidiscrete Galerkin (SDG) method promises to be fast, accurate and computationally efficient. The SDG method can also be applied to any smoothly connected airfoil shape without modification and possesses the potential capability of calculating boundary layer solutions beyond flow separation. Results are presented for low speed laminar flow past a circular cylinder and past a NACA 0012 airfoil at zero angle of attack at a Mach number of 0.5. Also shown are results for compressible flow past a flat plate for a Mach number range of 0 to 10 and results for incompressible turbulent flow past a flat plate. All numerical solutions assume an attached boundary layer.

A finite element: Boundary integral method for electromagnetic scattering. Ph.D. Thesis Technical Report, Feb. - Sep. 1992

NASA Technical Reports Server (NTRS)

Collins, J. D.; Volakis, John L.

1992-01-01

A method that combines the finite element and boundary integral techniques for the numerical solution of electromagnetic scattering problems is presented. The finite element method is well known for requiring a low order storage and for its capability to model inhomogeneous structures. Of particular emphasis in this work is the reduction of the storage requirement by terminating the finite element mesh on a boundary in a fashion which renders the boundary integrals in convolutional form. The fast Fourier transform is then used to evaluate these integrals in a conjugate gradient solver, without a need to generate the actual matrix. This method has a marked advantage over traditional integral equation approaches with respect to the storage requirement of highly inhomogeneous structures. Rectangular, circular, and ogival mesh termination boundaries are examined for two-dimensional scattering. In the case of axially symmetric structures, the boundary integral matrix storage is reduced by exploiting matrix symmetries and solving the resulting system via the conjugate gradient method. In each case several results are presented for various scatterers aimed at validating the method and providing an assessment of its capabilities. Important in methods incorporating boundary integral equations is the issue of internal resonance. A method is implemented for their removal, and is shown to be effective in the two-dimensional and three-dimensional applications.

Transition Experiments on Blunt Bodies with Isolated Roughness Elements in Hypersonic Free Flight

NASA Technical Reports Server (NTRS)

Reda, Daniel C.; Wilder, Michael C.; Prabhu, Dinesh K.

2010-01-01

Smooth titanium hemispheres with isolated three-dimensional (3D) surface roughness elements were flown in the NASA Ames hypersonic ballistic range through quiescent CO2 and air environments. Global surface intensity (temperature) distributions were optically measured and thermal wakes behind individual roughness elements were analyzed to define tripping effectiveness. Real-gas Navier-Stokes calculations of model flowfields, including laminar boundary layer development in these flowfields, were conducted predict key dimensionless parameters used to correlate transition on blunt bodies in hypersonic flow. For isolated roughness elements totally immersed within the laminar boundary layer, critical roughness Reynolds numbers for flights in air were found to be higher than those measured for flights in CO2, i.e., it was easier to trip the CO2 boundary layer to turbulence. Tripping effectiveness was found to be dependent on trip location within the subsonic region of the blunt body flowfield, with effective tripping being most difficult to achieve for elements positioned closest to the stagnation point. Direct comparisons of critical roughness Reynolds numbers for 3D isolated versus 3D distributed roughness elements for flights in air showed that distributed roughness patterns were significantly more effective at tripping the blunt body laminar boundary layer to turbulence.

The occipital place area represents the local elements of scenes

PubMed Central

Kamps, Frederik S.; Julian, Joshua B.; Kubilius, Jonas; Kanwisher, Nancy; Dilks, Daniel D.

2016-01-01

Neuroimaging studies have identified three scene-selective regions in human cortex: parahippocampal place area (PPA), retrosplenial complex (RSC), and occipital place area (OPA). However, precisely what scene information each region represents in not clear, especially for the least studied, more posterior OPA. Here we hypothesized that OPA represents local elements of scenes within two independent, yet complementary scene descriptors: spatial boundary (i.e., the layout of external surfaces) and scene content (e.g., internal objects). If OPA processes the local elements of spatial boundary information, then it should respond to these local elements (e.g., walls) themselves, regardless of their spatial arrangement. Indeed, we found OPA, but not PPA or RSC, responded similarly to images of intact rooms and these same rooms in which the surfaces were fractured and rearranged, disrupting the spatial boundary. Next, if OPA represents the local elements of scene content information, then it should respond more when more such local elements (e.g., furniture) are present. Indeed, we found that OPA, but not PPA or RSC, responded more to multiple than single pieces of furniture. Taken together, these findings reveal that OPA analyzes local scene elements – both in spatial boundary and scene content representation – while PPA and RSC represent global scene properties. PMID:26931815

The occipital place area represents the local elements of scenes.

PubMed

Kamps, Frederik S; Julian, Joshua B; Kubilius, Jonas; Kanwisher, Nancy; Dilks, Daniel D

2016-05-15

Neuroimaging studies have identified three scene-selective regions in human cortex: parahippocampal place area (PPA), retrosplenial complex (RSC), and occipital place area (OPA). However, precisely what scene information each region represents is not clear, especially for the least studied, more posterior OPA. Here we hypothesized that OPA represents local elements of scenes within two independent, yet complementary scene descriptors: spatial boundary (i.e., the layout of external surfaces) and scene content (e.g., internal objects). If OPA processes the local elements of spatial boundary information, then it should respond to these local elements (e.g., walls) themselves, regardless of their spatial arrangement. Indeed, we found that OPA, but not PPA or RSC, responded similarly to images of intact rooms and these same rooms in which the surfaces were fractured and rearranged, disrupting the spatial boundary. Next, if OPA represents the local elements of scene content information, then it should respond more when more such local elements (e.g., furniture) are present. Indeed, we found that OPA, but not PPA or RSC, responded more to multiple than single pieces of furniture. Taken together, these findings reveal that OPA analyzes local scene elements - both in spatial boundary and scene content representation - while PPA and RSC represent global scene properties. Copyright © 2016 Elsevier Inc. All rights reserved.

Effect of joint spacing and joint dip on the stress distribution around tunnels using different numerical methods

NASA Astrophysics Data System (ADS)

Nikadat, Nooraddin; Fatehi Marji, Mohammad; Rahmannejad, Reza; Yarahmadi Bafghi, Alireza

2016-11-01

Different conditions may affect the stability of tunnels by the geometry (spacing and orientation) of joints in the surrounded rock mass. In this study, by comparing the results obtained by the three novel numerical methods i.e. finite element method (Phase2), discrete element method (UDEC) and indirect boundary element method (TFSDDM), the effects of joint spacing and joint dips on the stress distribution around rock tunnels are numerically studied. These comparisons indicate the validity of the stress analyses around circular rock tunnels. These analyses also reveal that for a semi-continuous environment, boundary element method gives more accurate results compared to the results of finite element and distinct element methods. In the indirect boundary element method, the displacements due to joints of different spacing and dips are estimated by using displacement discontinuity (DD) formulations and the total stress distribution around the tunnel are obtained by using fictitious stress (FS) formulations.

A Comparison of Cosmological Parameters Determined from CMB Temperature Power Spectra from the South Pole Telescope and the Planck Satellite

DOE PAGES

Aylor, K.; Hou, Z.; Knox, L.; ...

2017-11-20

The Planck cosmic microwave background temperature data are best fit with a ΛCDM model that mildly contradicts constraints from other cosmological probes. The South Pole Telescope (SPT) 2540more » $${\\deg }^{2}$$ SPT-SZ survey offers measurements on sub-degree angular scales (multipoles $$650\\leqslant {\\ell }\\leqslant 2500$$) with sufficient precision to use as an independent check of the Planck data. Here we build on the recent joint analysis of the SPT-SZ and Planck data in Hou et al. by comparing ΛCDM parameter estimates using the temperature power spectrum from both data sets in the SPT-SZ survey region. We also restrict the multipole range used in parameter fitting to focus on modes measured well by both SPT and Planck, thereby greatly reducing sample variance as a driver of parameter differences and creating a stringent test for systematic errors. We find no evidence of systematic errors from these tests. When we expand the maximum multipole of SPT data used, we see low-significance shifts in the angular scale of the sound horizon and the physical baryon and cold dark matter densities, with a resulting trend to higher Hubble constant. When we compare SPT and Planck data on the SPT-SZ sky patch to Planck full-sky data but keep the multipole range restricted, we find differences in the parameters n s and $${A}_{s}{e}^{-2\\tau }$$. We perform further checks, investigating instrumental effects and modeling assumptions, and we find no evidence that the effects investigated are responsible for any of the parameter shifts. Taken together, these tests reveal no evidence for systematic errors in SPT or Planck data in the overlapping sky coverage and multipole range and at most weak evidence for a breakdown of ΛCDM or systematic errors influencing either the Planck data outside the SPT-SZ survey area or the SPT data at $${\\ell }\\gt 2000$$.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aylor, K.; Hou, Z.; Knox, L.

The Planck cosmic microwave background temperature data are best fit with a ΛCDM model that mildly contradicts constraints from other cosmological probes. The South Pole Telescope (SPT) 2540more » $${\\deg }^{2}$$ SPT-SZ survey offers measurements on sub-degree angular scales (multipoles $$650\\leqslant {\\ell }\\leqslant 2500$$) with sufficient precision to use as an independent check of the Planck data. Here we build on the recent joint analysis of the SPT-SZ and Planck data in Hou et al. by comparing ΛCDM parameter estimates using the temperature power spectrum from both data sets in the SPT-SZ survey region. We also restrict the multipole range used in parameter fitting to focus on modes measured well by both SPT and Planck, thereby greatly reducing sample variance as a driver of parameter differences and creating a stringent test for systematic errors. We find no evidence of systematic errors from these tests. When we expand the maximum multipole of SPT data used, we see low-significance shifts in the angular scale of the sound horizon and the physical baryon and cold dark matter densities, with a resulting trend to higher Hubble constant. When we compare SPT and Planck data on the SPT-SZ sky patch to Planck full-sky data but keep the multipole range restricted, we find differences in the parameters n s and $${A}_{s}{e}^{-2\\tau }$$. We perform further checks, investigating instrumental effects and modeling assumptions, and we find no evidence that the effects investigated are responsible for any of the parameter shifts. Taken together, these tests reveal no evidence for systematic errors in SPT or Planck data in the overlapping sky coverage and multipole range and at most weak evidence for a breakdown of ΛCDM or systematic errors influencing either the Planck data outside the SPT-SZ survey area or the SPT data at $${\\ell }\\gt 2000$$.« less

A Comparison of Cosmological Parameters Determined from CMB Temperature Power Spectra from the South Pole Telescope and the Planck Satellite

NASA Astrophysics Data System (ADS)

Aylor, K.; Hou, Z.; Knox, L.; Story, K. T.; Benson, B. A.; Bleem, L. E.; Carlstrom, J. E.; Chang, C. L.; Cho, H.-M.; Chown, R.; Crawford, T. M.; Crites, A. T.; de Haan, T.; Dobbs, M. A.; Everett, W. B.; George, E. M.; Halverson, N. W.; Harrington, N. L.; Holder, G. P.; Holzapfel, W. L.; Hrubes, J. D.; Keisler, R.; Lee, A. T.; Leitch, E. M.; Luong-Van, D.; Marrone, D. P.; McMahon, J. J.; Meyer, S. S.; Millea, M.; Mocanu, L. M.; Mohr, J. J.; Natoli, T.; Omori, Y.; Padin, S.; Pryke, C.; Reichardt, C. L.; Ruhl, J. E.; Sayre, J. T.; Schaffer, K. K.; Shirokoff, E.; Staniszewski, Z.; Stark, A. A.; Vanderlinde, K.; Vieira, J. D.; Williamson, R.

2017-11-01

The Planck cosmic microwave background temperature data are best fit with a ΛCDM model that mildly contradicts constraints from other cosmological probes. The South Pole Telescope (SPT) 2540 {\\deg }2 SPT-SZ survey offers measurements on sub-degree angular scales (multipoles 650≤slant {\\ell }≤slant 2500) with sufficient precision to use as an independent check of the Planck data. Here we build on the recent joint analysis of the SPT-SZ and Planck data in Hou et al. by comparing ΛCDM parameter estimates using the temperature power spectrum from both data sets in the SPT-SZ survey region. We also restrict the multipole range used in parameter fitting to focus on modes measured well by both SPT and Planck, thereby greatly reducing sample variance as a driver of parameter differences and creating a stringent test for systematic errors. We find no evidence of systematic errors from these tests. When we expand the maximum multipole of SPT data used, we see low-significance shifts in the angular scale of the sound horizon and the physical baryon and cold dark matter densities, with a resulting trend to higher Hubble constant. When we compare SPT and Planck data on the SPT-SZ sky patch to Planck full-sky data but keep the multipole range restricted, we find differences in the parameters n s and {A}s{e}-2τ . We perform further checks, investigating instrumental effects and modeling assumptions, and we find no evidence that the effects investigated are responsible for any of the parameter shifts. Taken together, these tests reveal no evidence for systematic errors in SPT or Planck data in the overlapping sky coverage and multipole range and at most weak evidence for a breakdown of ΛCDM or systematic errors influencing either the Planck data outside the SPT-SZ survey area or the SPT data at {\\ell }> 2000.

A finite element boundary integral formulation for radiation and scattering by cavity antennas using tetrahedral elements

NASA Technical Reports Server (NTRS)

Gong, J.; Volakis, J. L.; Chatterjee, A.; Jin, J. M.

1992-01-01

A hybrid finite element boundary integral formulation is developed using tetrahedral and/or triangular elements for discretizing the cavity and/or aperture of microstrip antenna arrays. The tetrahedral elements with edge based linear expansion functions are chosen for modeling the volume region and triangular elements are used for discretizing the aperture. The edge based expansion functions are divergenceless thus removing the requirement to introduce a penalty term and the tetrahedral elements permit greater geometrical adaptability than the rectangular bricks. The underlying theory and resulting expressions are discussed in detail together with some numerical scattering examples for comparison and demonstration.

Boundary element modelling of dynamic behavior of piecewise homogeneous anisotropic elastic solids

NASA Astrophysics Data System (ADS)

Igumnov, L. A.; Markov, I. P.; Litvinchuk, S. Yu

2018-04-01

A traditional direct boundary integral equations method is applied to solve three-dimensional dynamic problems of piecewise homogeneous linear elastic solids. The materials of homogeneous parts are considered to be generally anisotropic. The technique used to solve the boundary integral equations is based on the boundary element method applied together with the Radau IIA convolution quadrature method. A numerical example of suddenly loaded 3D prismatic rod consisting of two subdomains with different anisotropic elastic properties is presented to verify the accuracy of the proposed formulation.

Boundary-element modelling of dynamics in external poroviscoelastic problems

NASA Astrophysics Data System (ADS)

Igumnov, L. A.; Litvinchuk, S. Yu; Ipatov, A. A.; Petrov, A. N.

2018-04-01

A problem of a spherical cavity in porous media is considered. Porous media are assumed to be isotropic poroelastic or isotropic poroviscoelastic. The poroviscoelastic formulation is treated as a combination of Biot’s theory of poroelasticity and elastic-viscoelastic correspondence principle. Such viscoelastic models as Kelvin–Voigt, Standard linear solid, and a model with weakly singular kernel are considered. Boundary field study is employed with the help of the boundary element method. The direct approach is applied. The numerical scheme is based on the collocation method, regularized boundary integral equation, and Radau stepped scheme.

A new conformal absorbing boundary condition for finite element meshes and parallelization of FEMATS

NASA Technical Reports Server (NTRS)

Chatterjee, A.; Volakis, J. L.; Nguyen, J.; Nurnberger, M.; Ross, D.

1993-01-01

Some of the progress toward the development and parallelization of an improved version of the finite element code FEMATS is described. This is a finite element code for computing the scattering by arbitrarily shaped three dimensional surfaces composite scatterers. The following tasks were worked on during the report period: (1) new absorbing boundary conditions (ABC's) for truncating the finite element mesh; (2) mixed mesh termination schemes; (3) hierarchical elements and multigridding; (4) parallelization; and (5) various modeling enhancements (antenna feeds, anisotropy, and higher order GIBC).

Measurement and Finite Element Model Validation of Immature Porcine Brain-Skull Displacement during Rapid Sagittal Head Rotations.

PubMed

Pasquesi, Stephanie A; Margulies, Susan S

2018-01-01

Computational models are valuable tools for studying tissue-level mechanisms of traumatic brain injury, but to produce more accurate estimates of tissue deformation, these models must be validated against experimental data. In this study, we present in situ measurements of brain-skull displacement in the neonatal piglet head ( n  = 3) at the sagittal midline during six rapid non-impact rotations (two rotations per specimen) with peak angular velocities averaging 51.7 ± 1.4 rad/s. Marks on the sagittally cut brain and skull/rigid potting surfaces were tracked, and peak values of relative brain-skull displacement were extracted and found to be significantly less than values extracted from a previous axial plane model. In a finite element model of the sagittally transected neonatal porcine head, the brain-skull boundary condition was matched to the measured physical experiment data. Despite smaller sagittal plane displacements at the brain-skull boundary, the corresponding finite element boundary condition optimized for sagittal plane rotations is far less stiff than its axial counterpart, likely due to the prominent role of the boundary geometry in restricting interface movement. Finally, bridging veins were included in the finite element model. Varying the bridging vein mechanical behavior over a previously reported range had no influence on the brain-skull boundary displacements. This direction-specific sagittal plane boundary condition can be employed in finite element models of rapid sagittal head rotations.

Measurement and Finite Element Model Validation of Immature Porcine Brain–Skull Displacement during Rapid Sagittal Head Rotations

PubMed Central

Pasquesi, Stephanie A.; Margulies, Susan S.

2018-01-01

Computational models are valuable tools for studying tissue-level mechanisms of traumatic brain injury, but to produce more accurate estimates of tissue deformation, these models must be validated against experimental data. In this study, we present in situ measurements of brain–skull displacement in the neonatal piglet head (n = 3) at the sagittal midline during six rapid non-impact rotations (two rotations per specimen) with peak angular velocities averaging 51.7 ± 1.4 rad/s. Marks on the sagittally cut brain and skull/rigid potting surfaces were tracked, and peak values of relative brain–skull displacement were extracted and found to be significantly less than values extracted from a previous axial plane model. In a finite element model of the sagittally transected neonatal porcine head, the brain–skull boundary condition was matched to the measured physical experiment data. Despite smaller sagittal plane displacements at the brain–skull boundary, the corresponding finite element boundary condition optimized for sagittal plane rotations is far less stiff than its axial counterpart, likely due to the prominent role of the boundary geometry in restricting interface movement. Finally, bridging veins were included in the finite element model. Varying the bridging vein mechanical behavior over a previously reported range had no influence on the brain–skull boundary displacements. This direction-specific sagittal plane boundary condition can be employed in finite element models of rapid sagittal head rotations. PMID:29515995

Grain Boundary Conformed Volumetric Mesh Generation from a Three-Dimensional Voxellated Polycrystalline Microstructure

NASA Astrophysics Data System (ADS)

Lee, Myeong-Jin; Jeon, Young-Ju; Son, Ga-Eun; Sung, Sihwa; Kim, Ju-Young; Han, Heung Nam; Cho, Soo Gyeong; Jung, Sang-Hyun; Lee, Sukbin

2018-07-01

We present a new comprehensive scheme for generating grain boundary conformed, volumetric mesh elements from a three-dimensional voxellated polycrystalline microstructure. From the voxellated image of a polycrystalline microstructure obtained from the Monte Carlo Potts model in the context of isotropic normal grain growth simulation, its grain boundary network is approximated as a curvature-maintained conformal triangular surface mesh using a set of in-house codes. In order to improve the surface mesh quality and to adjust mesh resolution, various re-meshing techniques in a commercial software are applied to the approximated grain boundary mesh. It is found that the aspect ratio, the minimum angle and the Jacobian value of the re-meshed surface triangular mesh are successfully improved. Using such an enhanced surface mesh, conformal volumetric tetrahedral elements of the polycrystalline microstructure are created using a commercial software, again. The resultant mesh seamlessly retains the short- and long-range curvature of grain boundaries and junctions as well as the realistic morphology of the grains inside the polycrystal. It is noted that the proposed scheme is the first to successfully generate three-dimensional mesh elements for polycrystals with high enough quality to be used for the microstructure-based finite element analysis, while the realistic characteristics of grain boundaries and grains are maintained from the corresponding voxellated microstructure image.

Grain Boundary Conformed Volumetric Mesh Generation from a Three-Dimensional Voxellated Polycrystalline Microstructure

NASA Astrophysics Data System (ADS)

Lee, Myeong-Jin; Jeon, Young-Ju; Son, Ga-Eun; Sung, Sihwa; Kim, Ju-Young; Han, Heung Nam; Cho, Soo Gyeong; Jung, Sang-Hyun; Lee, Sukbin

2018-03-01

We present a new comprehensive scheme for generating grain boundary conformed, volumetric mesh elements from a three-dimensional voxellated polycrystalline microstructure. From the voxellated image of a polycrystalline microstructure obtained from the Monte Carlo Potts model in the context of isotropic normal grain growth simulation, its grain boundary network is approximated as a curvature-maintained conformal triangular surface mesh using a set of in-house codes. In order to improve the surface mesh quality and to adjust mesh resolution, various re-meshing techniques in a commercial software are applied to the approximated grain boundary mesh. It is found that the aspect ratio, the minimum angle and the Jacobian value of the re-meshed surface triangular mesh are successfully improved. Using such an enhanced surface mesh, conformal volumetric tetrahedral elements of the polycrystalline microstructure are created using a commercial software, again. The resultant mesh seamlessly retains the short- and long-range curvature of grain boundaries and junctions as well as the realistic morphology of the grains inside the polycrystal. It is noted that the proposed scheme is the first to successfully generate three-dimensional mesh elements for polycrystals with high enough quality to be used for the microstructure-based finite element analysis, while the realistic characteristics of grain boundaries and grains are maintained from the corresponding voxellated microstructure image.

A Numerical Study of 2-D Surface Roughness Effects on the Growth of Wave Modes in Hypersonic Boundary Layers

NASA Astrophysics Data System (ADS)

Fong, Kahei Danny

The current understanding and research efforts on surface roughness effects in hypersonic boundary-layer flows focus, almost exclusively, on how roughness elements trip a hypersonic boundary layer to turbulence. However, there were a few reports in the literature suggesting that roughness elements in hypersonic boundary-layer flows could sometimes suppress the transition process and delay the formation of turbulent flow. These reports were not common and had not attracted much attention from the research community. Furthermore, the mechanisms of how the delay and stabilization happened were unknown. A recent study by Duan et al. showed that when 2-D roughness elements were placed downstream of the so-called synchronization point, the unstable second-mode wave in a hypersonic boundary layer was damped. Since the second-mode wave is typically the most dangerous and dominant unstable mode in a hypersonic boundary layer for sharp geometries at a zero angle of attack, this result has pointed to an explanation on how roughness elements delay transition in a hypersonic boundary layer. Such an understanding can potentially have significant practical applications for the development of passive flow control techniques to suppress hypersonic boundary-layer transition, for the purpose of aero-heating reduction. Nevertheless, the previous study was preliminary because only one particular flow condition with one fixed roughness parameter was considered. The study also lacked an examination on the mechanism of the damping effect of the second mode by roughness. Hence, the objective of the current research is to conduct an extensive investigation of the effects of 2-D roughness elements on the growth of instability waves in a hypersonic boundary layer. The goal is to provide a full physical picture of how and when 2-D roughness elements stabilize a hypersonic boundary layer. Rigorous parametric studies using numerical simulation, linear stability theory (LST), and parabolized stability equation (PSE) are performed to ensure the fidelity of the data and to study the relevant flow physics. All results unanimously confirm the conclusion that the relative location of the synchronization point with respect to the roughness element determines the roughness effect on the second mode. Namely, a roughness placed upstream of the synchronization point amplifies the unstable waves while placing a roughness downstream of the synchronization point damps the second-mode waves. The parametric study also shows that a tall roughness element within the local boundary-layer thickness results in a stronger damping effect, while the effect of the roughness width is relatively insignificant compared with the other roughness parameters. On the other hand, the fact that both LST and PSE successfully predict the damping effect only by analyzing the meanflow suggests the mechanism of the damping is by the meanflow alteration due to the existence of roughness elements, rather than new mode generation. In addition to studying the unstable waves, the drag force and heating with and without roughness have been investigated by comparing the numerical simulation data with experimental correlations. It is shown that the increase in drag force generated by the Mach wave around a roughness element in a hypersonic boundary layer is insignificant compared to the reduction of drag force by suppressing turbulent flow. The study also shows that, for a cold wall flow which is the case for practical flight applications, the Stanton number decreases as roughness elements smooth out the temperature gradient in the wall-normal direction. Based on the knowledge of roughness elements damping the second mode gained from the current study, a novel passive transition control method using judiciously placed roughness elements has been developed, and patented, during the course of this research. The main idea of the control method is that, with a given geometry and flow condition, it is possible to find the most unstable second-mode frequency that can lead to transition. And by doing a theoretical analysis such as LST, the synchronization location for the most unstable frequency can be found. Roughness elements are then strategically placed downstream of the synchronization point to damp out this dangerous second-mode wave, thus stabilizing the boundary layer and suppressing the transition process. This method is later experimentally validated in Purdue's Mach 6 quiet wind tunnel. Overall, this research has not only provided details of when and how 2-D roughness stabilizes a hypersonic boundary layer, it also has led to a successful application of numerical simulation data to the development of a new roughness-based transition delay method, which could potentially have significant contributions to the design of future generation hypersonic vehicles.

Neutronics Assessments for a RIA Fragmentation Line Beam Dump Concept

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boles, J L; Reyes, S; Ahle, L E

Heavy ion and radiation transport calculations are in progress for conceptual beam dump designs for the fragmentation line of the proposed Rare Isotope Accelerator (RIA). Using the computer code PHITS, a preliminary design of a motor-driven rotating wheel beam dump and adjacent downstream multipole has been modeled. Selected results of these calculations are given, including neutron and proton flux in the wheel, absorbed dose and displacements per atom in the hub materials, and heating from prompt radiation and from decay heat in the multipole.

The boundary element method applied to 3D magneto-electro-elastic dynamic problems

NASA Astrophysics Data System (ADS)

Igumnov, L. A.; Markov, I. P.; Kuznetsov, Iu A.

2017-11-01

Due to the coupling properties, the magneto-electro-elastic materials possess a wide number of applications. They exhibit general anisotropic behaviour. Three-dimensional transient analyses of magneto-electro-elastic solids can hardly be found in the literature. 3D direct boundary element formulation based on the weakly-singular boundary integral equations in Laplace domain is presented in this work for solving dynamic linear magneto-electro-elastic problems. Integral expressions of the three-dimensional fundamental solutions are employed. Spatial discretization is based on a collocation method with mixed boundary elements. Convolution quadrature method is used as a numerical inverse Laplace transform scheme to obtain time domain solutions. Numerical examples are provided to illustrate the capability of the proposed approach to treat highly dynamic problems.

Grain boundary diffusion in olivine (Invited)

NASA Astrophysics Data System (ADS)

Marquardt, K.; Dohmen, R.

2013-12-01

Olivine is the main constituent of Earth's upper mantle. The individual mineral grains are separated by grain boundaries that have very distinct properties compared to those of single crystals and strongly affect large-scale physical and chemical properties of rocks, e.g. viscosity, electrical conductivity and diffusivity. Knowledge on the grain boundary physical and chemical properties, their population and distribution in polycrystalline materials [1] is a prerequisite to understand and model bulk (rock) properties, including their role as pathways for element transport [2] and the potential of grain boundaries as storage sites for incompatible elements [3]. Studies on selected and well characterized single grain boundaries are needed for a detailed understanding of the influence of varying grain boundaries. For instance, the dependence of diffusion on the grain boundary structure (defined by the lattice misfit) and width in silicates is unknown [2, 4], but limited experimental studies in material sciences indicate major effects of grain boundary orientation on diffusion rates. We characterized the effect of grain boundary orientation and temperature on element diffusion in forsterite grain boundaries by transmission electron microscopy (TEM).The site specific TEM-foils were cut using the focused ion beam technique (FIB). To study diffusion we prepared amorphous thin-films of Ni2SiO4 composition perpendicular to the grain boundary using pulsed laser deposition. Annealing (800-1450°C) leads to crystallization of the thin-film and Ni-Mg inter-diffuse into the crystal volume and along the grain boundary. The inter-diffusion profiles were measured using energy dispersive x-ray spectrometry in the TEM, standardized using the Cliff-Lorimer equation and EMPA measurements. We obtain volume diffusion coefficients that are comparable to Ni-Mg inter-diffusion rates in forsterite determined in previous studies at comparable temperatures, with similar activation energies. Grain boundary diffusion perpendicular to the dislocation lines of the small angle grain boundaries proved to be about an order of magnitude faster than volume diffusion, whereas diffusion in high angle grain boundaries is several orders of magnitude faster. We will discuss the variation of element diffusion rates with grain boundary orientation and the temperature- and/or time-induced transition from one diffusion regime to the next regime. This is done using time series experiments and two-dimensional grain boundary diffusion simulations. Finally, we will debate the differences between our data and other data sets that result from different experimental setups, conditions and analyses.

Grain boundary phases in bcc metals

DOE PAGES

Frolov, T.; Setyawan, W.; Kurtz, R. J.; ...

2018-01-01

Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

Texture segregation, surface representation and figure-ground separation.

PubMed

Grossberg, S; Pessoa, L

1998-09-01

A widespread view is that most texture segregation can be accounted for by differences in the spatial frequency content of texture regions. Evidence from both psychophysical and physiological studies indicate, however, that beyond these early filtering stages, there are stages of 3-D boundary segmentation and surface representation that are used to segregate textures. Chromatic segregation of element-arrangement patterns--as studied by Beck and colleagues--cannot be completely explained by the filtering mechanisms previously employed to account for achromatic segregation. An element arrangement pattern is composed of two types of elements that are arranged differently in different image regions (e.g. vertically on top and diagonally on the bottom). FACADE theory mechanisms that have previously been used to explain data about 3-D vision and figure-ground separation are here used to simulate chromatic texture segregation data, including data with equiluminant elements on dark or light homogeneous backgrounds, or backgrounds composed of vertical and horizontal dark or light stripes, or horizontal notched stripes. These data include the fact that segregation of patterns composed of red and blue squares decreases with increasing luminance of the interspaces. Asymmetric segregation properties under 3-D viewing conditions with the equiluminant elements close or far are also simulated. Two key model properties are a spatial impenetrability property that inhibits boundary grouping across regions with non-collinear texture elements and a boundary-surface consistency property that uses feedback between boundary and surface representations to eliminate spurious boundary groupings and separate figures from their backgrounds.

Disruption of Boundary Encoding During Sensorimotor Sequence Learning: An MEG Study.

PubMed

Michail, Georgios; Nikulin, Vadim V; Curio, Gabriel; Maess, Burkhard; Herrojo Ruiz, María

2018-01-01

Music performance relies on the ability to learn and execute actions and their associated sounds. The process of learning these auditory-motor contingencies depends on the proper encoding of the serial order of the actions and sounds. Among the different serial positions of a behavioral sequence, the first and last (boundary) elements are particularly relevant. Animal and patient studies have demonstrated a specific neural representation for boundary elements in prefrontal cortical regions and in the basal ganglia, highlighting the relevance of their proper encoding. The neural mechanisms underlying the encoding of sequence boundaries in the general human population remain, however, largely unknown. In this study, we examined how alterations of auditory feedback, introduced at different ordinal positions (boundary or within-sequence element), affect the neural and behavioral responses during sensorimotor sequence learning. Analysing the neuromagnetic signals from 20 participants while they performed short piano sequences under the occasional effect of altered feedback (AF), we found that at around 150-200 ms post-keystroke, the neural activities in the dorsolateral prefrontal cortex (DLPFC) and supplementary motor area (SMA) were dissociated for boundary and within-sequence elements. Furthermore, the behavioral data demonstrated that feedback alterations on boundaries led to greater performance costs, such as more errors in the subsequent keystrokes. These findings jointly support the idea that the proper encoding of boundaries is critical in acquiring sensorimotor sequences. They also provide evidence for the involvement of a distinct neural circuitry in humans including prefrontal and higher-order motor areas during the encoding of the different classes of serial order.

Method of reducing multipole content in a conductor assembly during manufacture

DOEpatents

Meinke, Rainer [Melbourne, FL

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.

Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

NASA Astrophysics Data System (ADS)

Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Min, Hanyi; Li, Guohui

2018-04-01

A polarizable atomic multipole-based force field for the membrane bilayer models 1,2-dioleoyl-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE) has been developed. The force field adopts the same framework as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) model, in which the charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments. Many-body polarization including the inter- and intra-molecular polarization is modelled in a consistent manner with distributed atomic polarizabilities. The van der Waals parameters were first transferred from existing AMOEBA parameters for small organic molecules and then optimised by fitting to ab initio intermolecular interaction energies between models and a water molecule. Molecular dynamics simulations of the two aqueous DOPC and POPE membrane bilayer systems, consisting of 72 model molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, etc. were consistent with experimental values.

The evens and odds of CMB anomalies

NASA Astrophysics Data System (ADS)

Gruppuso, A.; Kitazawa, N.; Lattanzi, M.; Mandolesi, N.; Natoli, P.; Sagnotti, A.

2018-06-01

The lack of power of large-angle CMB anisotropies is known to increase its statistical significance at higher Galactic latitudes, where a string-inspired pre-inflationary scale Δ can also be detected. Considering the Planck 2015 data, and relying largely on a Bayesian approach, we show that the effect is mostly driven by the even - ℓ harmonic multipoles with ℓ ≲ 20, which appear sizably suppressed in a way that is robust with respect to Galactic masking, along with the corresponding detections of Δ. On the other hand, the first odd - ℓ multipoles are only suppressed at high Galactic latitudes. We investigate this behavior in different sky masks, constraining Δ through even and odd multipoles, and we elaborate on possible implications. We include low- ℓ polarization data which, despite being noise-limited, help in attaining confidence levels of about 3 σ in the detection of Δ. We also show by direct forecasts that a future all-sky E-mode cosmic-variance-limited polarization survey may push the constraining power for Δ beyond 5 σ.

Simulation of scattered fields: Some guidelines for the equivalent source method

NASA Astrophysics Data System (ADS)

Gounot, Yves J. R.; Musafir, Ricardo E.

2011-07-01

Three different approaches of the equivalent source method for simulating scattered fields are compared: two of them deal with monopole sets, the other with multipole expansions. In the first monopole approach, the sources have fixed positions given by specific rules, while in the second one (ESGA), the optimal positions are determined via a genetic algorithm. The 'pros and cons' of each of these approaches are discussed with the aim of providing practical guidelines for the user. It is shown that while both monopole techniques furnish quite good pressure field reconstructions with simple source arrangements, ESGA requires a number of monopoles significantly smaller and, with equal number of sources, yields a better precision. As for the multipole technique, the main advantage is that in principle any precision can be reached, provided the source order is sufficiently high. On the other hand, the results point out that the lack of rules for determining the proper multipole order necessary for a desired precision may constitute a handicap for the user.

Method of reducing multipole content in a conductor assembly during manufacture

DOEpatents

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.

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.

Real-time digital signal recovery for a multi-pole low-pass transfer function system.

PubMed

Lee, Jhinhwan

2017-08-01

In order to solve the problems of waveform distortion and signal delay by many physical and electrical systems with multi-pole linear low-pass transfer characteristics, a simple digital-signal-processing (DSP)-based method of real-time recovery of the original source waveform from the distorted output waveform is proposed. A mathematical analysis on the convolution kernel representation of the single-pole low-pass transfer function shows that the original source waveform can be accurately recovered in real time using a particular moving average algorithm applied on the input stream of the distorted waveform, which can also significantly reduce the overall delay time constant. This method is generalized for multi-pole low-pass systems and has noise characteristics of the inverse of the low-pass filter characteristics. This method can be applied to most sensors and amplifiers operating close to their frequency response limits to improve the overall performance of data acquisition systems and digital feedback control systems.

The Anisotropy of the Microwave Background to l = 3500: Deep Field Observations with the Cosmic Background Imager

NASA Technical Reports Server (NTRS)

Mason, B. S.; Pearson, T. J.; Readhead, A. C. S.; Shepherd, M. C.; Sievers, J.; Udomprasert, P. S.; Cartwright, J. K.; Farmer, A. J.; Padin, S.; Myers, S. T.;

Characterization of the International Linear Collider damping ring optics

NASA Astrophysics Data System (ADS)

Shanks, J.; Rubin, D. L.; Sagan, D.

2014-10-01

A method is presented for characterizing the emittance dilution and dynamic aperture for an arbitrary closed lattice that includes guide field magnet errors, multipole errors and misalignments. This method, developed and tested at the Cornell Electron Storage Ring Test Accelerator (CesrTA), has been applied to the damping ring lattice for the International Linear Collider (ILC). The effectiveness of beam based emittance tuning is limited by beam position monitor (BPM) measurement errors, number of corrector magnets and their placement, and correction algorithm. The specifications for damping ring magnet alignment, multipole errors, number of BPMs, and precision in BPM measurements are shown to be consistent with the required emittances and dynamic aperture. The methodology is then used to determine the minimum number of position monitors that is required to achieve the emittance targets, and how that minimum depends on the location of the BPMs. Similarly, the maximum tolerable multipole errors are evaluated. Finally, the robustness of each BPM configuration with respect to random failures is explored.

Design study of beam position monitors for measuring second-order moments of charged particle beams

NASA Astrophysics Data System (ADS)

Yanagida, Kenichi; Suzuki, Shinsuke; Hanaki, Hirofumi

2012-01-01

This paper presents a theoretical investigation on the multipole moments of charged particle beams in two-dimensional polar coordinates. The theoretical description of multipole moments is based on a single-particle system that is expanded to a multiparticle system by superposition, i.e., summing over all single-particle results. This paper also presents an analysis and design method for a beam position monitor (BPM) that detects higher-order (multipole) moments of a charged particle beam. To calculate the electric fields, a numerical analysis based on the finite difference method was created and carried out. Validity of the numerical analysis was proven by comparing the numerical with the analytical results for a BPM with circular cross section. Six-electrode BPMs with circular and elliptical cross sections were designed for the SPring-8 linac. The results of the numerical calculations show that the second-order moment can be detected for beam sizes ≧420μm (circular) and ≧550μm (elliptical).

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.

Burton-Miller-type singular boundary method for acoustic radiation and scattering

NASA Astrophysics Data System (ADS)

Fu, Zhuo-Jia; Chen, Wen; Gu, Yan

2014-08-01

This paper proposes the singular boundary method (SBM) in conjunction with Burton and Miller's formulation for acoustic radiation and scattering. The SBM is a strong-form collocation boundary discretization technique using the singular fundamental solutions, which is mathematically simple, easy-to-program, meshless and introduces the concept of source intensity factors (SIFs) to eliminate the singularities of the fundamental solutions. Therefore, it avoids singular numerical integrals in the boundary element method (BEM) and circumvents the troublesome placement of the fictitious boundary in the method of fundamental solutions (MFS). In the present method, we derive the SIFs of exterior Helmholtz equation by means of the SIFs of exterior Laplace equation owing to the same order of singularities between the Laplace and Helmholtz fundamental solutions. In conjunction with the Burton-Miller formulation, the SBM enhances the quality of the solution, particularly in the vicinity of the corresponding interior eigenfrequencies. Numerical illustrations demonstrate efficiency and accuracy of the present scheme on some benchmark examples under 2D and 3D unbounded domains in comparison with the analytical solutions, the boundary element solutions and Dirichlet-to-Neumann finite element solutions.

A combined finite element-boundary element formulation for solution of axially symmetric bodies

NASA Technical Reports Server (NTRS)

Collins, Jeffrey D.; Volakis, John L.

1991-01-01

A new method is presented for the computation of electromagnetic scattering from axially symmetric bodies. To allow the simulation of inhomogeneous cross sections, the method combines the finite element and boundary element techniques. Interior to a fictitious surface enclosing the scattering body, the finite element method is used which results in a sparce submatrix, whereas along the enclosure the Stratton-Chu integral equation is enforced. By choosing the fictitious enclosure to be a right circular cylinder, most of the resulting boundary integrals are convolutional and may therefore be evaluated via the FFT with which the system is iteratively solved. In view of the sparce matrix associated with the interior fields, this reduces the storage requirement of the entire system to O(N) making the method attractive for large scale computations. The details of the corresponding formulation and its numerical implementation are described.

Experimental study of the formation of field-reversed configurations employing high-order multipole fields

NASA Astrophysics Data System (ADS)

Slough, J. T.; Hoffman, A. L.

1990-04-01

A high-order multipole ``barrier'' field was applied at the vacuum tube wall in the TRX experiment [Phys. Fluids B 1, 840 (1989)] during both the preionization and field reversal phases of field-reversed configuration (FRC) formation. Use of this field during field reversal resulted in a significant reduction of impurities as well as increased flux trapping. With a large enough Bθ at the wall, sheath detachment from the wall became apparent, and flux loss through the sheath became negligible (<10%). At larger wall Bθ (>1.5 kG), destructive rotational spin-up occurred, driven by Hall current forces. When the multipole barrier field was also applied during either axial discharge or ringing theta current preionization, a very symmetric and uniform breakdown of the fill gas was achieved. In particular, using ringing theta preionization, complete ionization of the fill gas was accomplished with purely inductive fields of remarkably low magnitude, where Ez≤3 V/cm, and Eθ≤20 V/cm. Due to the improved ionization symmetry, about 65% to 75% of the lift-off flux (flux remaining after field reversal) could be retained through the remaining formation processes into an equilibrium FRC. Using the multipole field during both preionization and formation, it was possible to form FRC's with good confinement with greater than 3 mWb of trapped flux at 15 mTorr D2 or H2 in a 10 cm radius device. Values of s in excess of 4 could be achieved in this manner.

Calculations of molecular multipole electric moments of a series of exo-insaturated four-membered heterocycles, Y = CCH2CH2X

NASA Astrophysics Data System (ADS)

Romero, Angel H.

2017-10-01

The influence of ring puckering angle on the multipole moments of sixteen four-membered heterocycles (1-16) was theoretically estimated using MP2 and different DFTs in combination with the 6-31+G(d,p) basis set. To obtain an accurate evaluation, CCSD/cc-pVDZ level and, the MP2 and PBE1PBE methods in combination with the aug-cc-pVDZ and aug-cc-pVTZ basis sets were performed on the planar geometries of 1-16. In general, the DFT and MP2 approaches provided an identical dependence of the electrical properties with the puckering angle for 1-16. Quantitatively, the quality of the level of theory and basis sets affects significant the predictions of the multipole moments, in particular for the heterocycles containing C=O and C=S bonds. Convergence basis sets within the MP2 and PBE1PBE approximations are reached in the dipole moment calculations when the aug-cc-pVTZ basis set is used, while the quadrupole and octupole moment computations require a larger basis set than aug-cc-pVTZ. On the other hand, the multipole moments showed a strong dependence with the molecular geometry and the nature of the carbon-heteroatom bonds. Specifically, the C-X bond determines the behavior of the μ(ϕ), θ(ϕ) and Ώ(ϕ) functions, while the C=Y bond plays an important role in the magnitude of the studied properties.

Concentric catalytic combustor

DOEpatents

Bruck, Gerald J [Oviedo, FL; Laster, Walter R [Oviedo, FL

2009-03-24

A catalytic combustor (28) includes a tubular pressure boundary element (90) having a longitudinal flow axis (e.g., 56) separating a first portion (94) of a first fluid flow (e.g., 24) from a second portion (95) of the first fluid flow. The pressure boundary element includes a wall (96) having a plurality of separate longitudinally oriented flow paths (98) annularly disposed within the wall and conducting respective portions (100, 101) of a second fluid flow (e.g., 26) therethrough. A catalytic material (32) is disposed on a surface (e.g., 102, 103) of the pressure boundary element exposed to at least one of the first and second portions of the first fluid flow.

Development of an integrated BEM approach for hot fluid structure interaction

NASA Technical Reports Server (NTRS)

Dargush, G. F.; Banerjee, P. K.; Shi, Y.

1990-01-01

A comprehensive boundary element method is presented for transient thermoelastic analysis of hot section Earth-to-Orbit engine components. This time-domain formulation requires discretization of only the surface of the component, and thus provides an attractive alternative to finite element analysis for this class of problems. In addition, steep thermal gradients, which often occur near the surface, can be captured more readily since with a boundary element approach there are no shape functions to constrain the solution in the direction normal to the surface. For example, the circular disc analysis indicates the high level of accuracy that can be obtained. In fact, on the basis of reduced modeling effort and improved accuracy, it appears that the present boundary element method should be the preferred approach for general problems of transient thermoelasticity.

Solution of free-boundary problems using finite-element/Newton methods and locally refined grids - Application to analysis of solidification microstructure

NASA Technical Reports Server (NTRS)

Tsiveriotis, K.; Brown, R. A.

1993-01-01

A new method is presented for the solution of free-boundary problems using Lagrangian finite element approximations defined on locally refined grids. The formulation allows for direct transition from coarse to fine grids without introducing non-conforming basis functions. The calculation of elemental stiffness matrices and residual vectors are unaffected by changes in the refinement level, which are accounted for in the loading of elemental data to the global stiffness matrix and residual vector. This technique for local mesh refinement is combined with recently developed mapping methods and Newton's method to form an efficient algorithm for the solution of free-boundary problems, as demonstrated here by sample calculations of cellular interfacial microstructure during directional solidification of a binary alloy.

Radiation and scattering from printed antennas on cylindrically conformal platforms

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.; Bindiganavale, Sunil

1994-01-01

The goal was to develop suitable methods and software for the analysis of antennas on cylindrical coated and uncoated platforms. Specifically, the finite element boundary integral and finite element ABC methods were employed successfully and associated software were developed for the analysis and design of wraparound and discrete cavity-backed arrays situated on cylindrical platforms. This work led to the successful implementation of analysis software for such antennas. Developments which played a role in this respect are the efficient implementation of the 3D Green's function for a metallic cylinder, the incorporation of the fast Fourier transform in computing the matrix-vector products executed in the solver of the finite element-boundary integral system, and the development of a new absorbing boundary condition for terminating the finite element mesh on cylindrical surfaces.

Application of the boundary element method to the micromechanical analysis of composite materials

NASA Technical Reports Server (NTRS)

Goldberg, R. K.; Hopkins, D. A.

1995-01-01

A new boundary element formulation for the micromechanical analysis of composite materials is presented in this study. A unique feature of the formulation is the use of circular shape functions to convert the two-dimensional integrations of the composite fibers to one-dimensional integrations. To demonstrate the applicability of the formulations, several example problems including elastic and thermal analysis of laminated composites and elastic analyses of woven composites are presented and the boundary element results compared to experimental observations and/or results obtained through alternate analytical procedures. While several issues remain to be addressed in order to make the methodology more robust, the formulations presented here show the potential in providing an alternative to traditional finite element methods, particularly for complex composite architectures.

Matrix of moments of the Legendre polynomials and its application to problems of electrostatics

NASA Astrophysics Data System (ADS)

Savchenko, A. O.

2017-01-01

In this work, properties of the matrix of moments of the Legendre polynomials are presented and proven. In particular, the explicit form of the elements of the matrix inverse to the matrix of moments is found and theorems of the linear combination and orthogonality are proven. On the basis of these properties, the total charge and the dipole moment of a conducting ball in a nonuniform electric field, the charge distribution over the surface of the conducting ball, its multipole moments, and the force acting on a conducting ball situated on the axis of a nonuniform axisymmetric electric field are determined. All assertions are formulated in theorems, the proofs of which are based on the properties of the matrix of moments of the Legendre polynomials.

Development of BEM for ceramic composites

NASA Technical Reports Server (NTRS)

Henry, D. P.; Banerjee, P. K.; Dargush, G. F.

1990-01-01

Details on the progress made during the first three years of a five-year program towards the development of a boundary element code are presented. This code was designed for the micromechanical studies of advance ceramic composites. Additional effort was made in generalizing the implementation to allow the program to be applicable to real problems in the aerospace industry. The ceramic composite formulations developed were implemented in the three-dimensional boundary element computer code BEST3D. BEST3D was adopted as the base for the ceramic composite program, so that many of the enhanced features of this general purpose boundary element code could by utilized. Some of these facilities include sophisticated numerical integration, the capability of local definition of boundary conditions, and the use of quadratic shape functions for modeling geometry and field variables on the boundary. The multi-region implementation permits a body to be modeled in substructural parts; thus dramatically reducing the cost of the analysis. Furthermore, it allows a body consisting of regions of different ceramic matrices and inserts to be studied.

System for conversion between the boundary representation model and a constructive solid geometry model of an object

DOEpatents

Christensen, Noel C.; Emery, James D.; Smith, Maurice L.

1988-04-05

A system converts from the boundary representation of an object to the constructive solid geometry representation thereof. The system converts the boundary representation of the object into elemental atomic geometrical units or I-bodies which are in the shape of stock primitives or regularized intersections of stock primitives. These elemental atomic geometrical units are then represented in symbolic form. The symbolic representations of the elemental atomic geometrical units are then assembled heuristically to form a constructive solid geometry representation of the object usable for manufacturing thereof. Artificial intelligence is used to determine the best constructive solid geometry representation from the boundary representation of the object. Heuristic criteria are adapted to the manufacturing environment for which the device is to be utilized. The surface finish, tolerance, and other information associated with each surface of the boundary representation of the object are mapped onto the constructive solid geometry representation of the object to produce an enhanced solid geometry representation, particularly useful for computer-aided manufacture of the object.

Development of an integrated BEM approach for hot fluid structure interaction

NASA Technical Reports Server (NTRS)

Dargush, Gary F.; Banerjee, Prasanta K.; Dunn, Michael G.

1988-01-01

Significant progress was made toward the goal of developing a general purpose boundary element method for hot fluid-structure interaction. For the solid phase, a boundary-only formulation was developed and implemented for uncoupled transient thermoelasticity in two dimensions. The elimination of volume discretization not only drastically reduces required modeling effort, but also permits unconstrained variation of the through-the-thickness temperature distribution. Meanwhile, for the fluids, fundamental solutions were derived for transient incompressible and compressible flow in the absence of the convective terms. Boundary element formulations were developed and described. For the incompressible case, the necessary kernal functions, under transient and steady-state conditions, were derived and fully implemented into a general purpose, multi-region boundary element code. Several examples were examined to study the suitability and convergence characteristics of the various algorithms.

Effect of boundary representation on viscous, separated flows in a discontinuous-Galerkin Navier-Stokes solver

NASA Astrophysics Data System (ADS)

Nelson, Daniel A.; Jacobs, Gustaaf B.; Kopriva, David A.

2016-08-01

The effect of curved-boundary representation on the physics of the separated flow over a NACA 65(1)-412 airfoil is thoroughly investigated. A method is presented to approximate curved boundaries with a high-order discontinuous-Galerkin spectral element method for the solution of the Navier-Stokes equations. Multiblock quadrilateral element meshes are constructed with the grid generation software GridPro. The boundary of a NACA 65(1)-412 airfoil, defined by a cubic natural spline, is piecewise-approximated by isoparametric polynomial interpolants that represent the edges of boundary-fitted elements. Direct numerical simulation of the airfoil is performed on a coarse mesh and fine mesh with polynomial orders ranging from four to twelve. The accuracy of the curve fitting is investigated by comparing the flows computed on curved-sided meshes with those given by straight-sided meshes. Straight-sided meshes yield irregular wakes, whereas curved-sided meshes produce a regular Karman street wake. Straight-sided meshes also produce lower lift and higher viscous drag as compared with curved-sided meshes. When the mesh is refined by reducing the sizes of the elements, the lift decrease and viscous drag increase are less pronounced. The differences in the aerodynamic performance between the straight-sided meshes and the curved-sided meshes are concluded to be the result of artificial surface roughness introduced by the piecewise-linear boundary approximation provided by the straight-sided meshes.

UXO Discrimination in Cases with Overlapping Signatures

DTIC Science & Technology

2007-03-07

13. APPENDIX B: HFE -BIEM ..........................................................................................................290 - 7...First principals numerical solutions developed were a Hybrid Finite Element – Boundary Integral Equation Method ( HFE -BIEM) body of revolution (BOR...attacks, namely the Method of Auxiliary Sources (MAS) and the Hybrid Finite Element – Boundary Integral Equation Method ( HFE -BIEM). These work

GASEOUS ELEMENTAL MERCURY IN THE MARINE BOUNDARY LAYER: EVIDENCE FOR RAPID REMOVAL IN ANTHROPOGENIC POLLUTION

EPA Science Inventory

In this study, gas-phase elemental mercury (Hg0) and related species (including inorganic reactive gaseous mercury (RGM) and particulate mercury (PHg)) were measured at Cheeka Peak Observatory (CPO), Washington State, in the marine boundary layer (MBL) during 2001-2002. Air of...

Stress fields and energy of disclination-type defects in zones of localized elastic distortions

NASA Astrophysics Data System (ADS)

Sukhanov, Ivan I.; Tyumentsev, Alexander N.; Ditenberg, Ivan A.

2016-11-01

This paper studies theoretically the elastically deformed state and analyzes deformation mechanisms in nanocrystals in the zones of localized elastic distortions and related disclination-type defects, such as dipole, quadrupole and multipole of partial disclinations. Significant differences in the energies of quadrupole and multipole configurations in comparison with nanodipole are revealed. The mechanism of deformation localization in the field of elastic distortions is proposed, which is a quasi-periodic sequence of formation and relaxation of various disclination ensembles with a periodic change in the energy of the defect.

Multipole Plasmon Resonances in Gold Nanorods

PubMed Central

Payne, Emma Kathryn; Shuford, Kevin L.; Park, Sungho; Schatz, George C.

2011-01-01

The optical properties of gold rods electrochemically deposited in anodic aluminum oxide templates have been investigated. Homogeneous suspensions of rods with average diameter of 85 nm and varying lengths of 96, 186, 321, 465, 495, 578, 641, 735, and 1175 nm were fabricated. The purity and dimensions of these rod nanostructures allowed us to observe higher order multipole resonances for the first time in a colloidal suspension. The experimental optical spectra agree with discrete dipole approximation calculations that have been modeled from the dimensions of the gold nanorods. PMID:16471797

Progress with the COGENT Edge Kinetic Code: Implementing the Fokker-Plank Collision Operator

DOE PAGES

Dorf, M. A.; Cohen, R. H.; Dorr, M.; ...

2014-06-20

Here, COGENT is a continuum gyrokinetic code for edge plasma simulations being developed by the Edge Simulation Laboratory collaboration. The code is distinguished by application of a fourth-order finite-volume (conservative) discretization, and mapped multiblock grid technology to handle the geometric complexity of the tokamak edge. The distribution function F is discretized in v∥ – μ (parallel velocity – magnetic moment) velocity coordinates, and the code presently solves an axisymmetric full-f gyro-kinetic equation coupled to the long-wavelength limit of the gyro-Poisson equation. COGENT capabilities are extended by implementing the fully nonlinear Fokker-Plank operator to model Coulomb collisions in magnetized edge plasmas.more » The corresponding Rosenbluth potentials are computed by making use of a finite-difference scheme and multipole-expansion boundary conditions. Details of the numerical algorithms and results of the initial verification studies are discussed. (© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)« less

Aberration corrected STEM by means of diffraction gratings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Linck, Martin; Ercius, Peter A.; Pierce, Jordan S.

In the past 15 years, the advent of aberration correction technology in electron microscopy has enabled materials analysis on the atomic scale. This is made possible by precise arrangements of multipole electrodes and magnetic solenoids to compensate the aberrations inherent to any focusing element of an electron microscope. In this paper, we describe an alternative method to correct for the spherical aberration of the objective lens in scanning transmission electron microscopy (STEM) using a passive, nanofabricated diffractive optical element. This holographic device is installed in the probe forming aperture of a conventional electron microscope and can be designed to removemore » arbitrarily complex aberrations from the electron's wave front. In this work, we show a proof-of-principle experiment that demonstrates successful correction of the spherical aberration in STEM by means of such a grating corrector (GCOR). Our GCOR enables us to record aberration-corrected high-resolution high-angle annular dark field (HAADF-) STEM images, although yet without advancement in probe current and resolution. Finally, improvements in this technology could provide an economical solution for aberration-corrected high-resolution STEM in certain use scenarios.« less

Aberration corrected STEM by means of diffraction gratings

DOE PAGES

Linck, Martin; Ercius, Peter A.; Pierce, Jordan S.; ...

2017-06-12

In the past 15 years, the advent of aberration correction technology in electron microscopy has enabled materials analysis on the atomic scale. This is made possible by precise arrangements of multipole electrodes and magnetic solenoids to compensate the aberrations inherent to any focusing element of an electron microscope. In this paper, we describe an alternative method to correct for the spherical aberration of the objective lens in scanning transmission electron microscopy (STEM) using a passive, nanofabricated diffractive optical element. This holographic device is installed in the probe forming aperture of a conventional electron microscope and can be designed to removemore » arbitrarily complex aberrations from the electron's wave front. In this work, we show a proof-of-principle experiment that demonstrates successful correction of the spherical aberration in STEM by means of such a grating corrector (GCOR). Our GCOR enables us to record aberration-corrected high-resolution high-angle annular dark field (HAADF-) STEM images, although yet without advancement in probe current and resolution. Finally, improvements in this technology could provide an economical solution for aberration-corrected high-resolution STEM in certain use scenarios.« less

The Super Separator Spectrometer S3 and the associated detection systems: SIRIUS & LEB-REGLIS3

NASA Astrophysics Data System (ADS)

Déchery, F.; Savajols, H.; Authier, M.; Drouart, A.; Nolen, J.; Ackermann, D.; Amthor, A. M.; Bastin, B.; Berryhill, A.; Boutin, D.; Caceres, L.; Coffey, M.; Delferrière, O.; Dorvaux, O.; Gall, B.; Hauschild, K.; Hue, A.; Jacquot, B.; Karkour, N.; Laune, B.; Le Blanc, F.; Lecesne, N.; Lopez-Martens, A.; Lutton, F.; Manikonda, S.; Meinke, R.; Olivier, G.; Payet, J.; Piot, J.; Pochon, O.; Prince, V.; Souli, M.; Stelzer, G.; Stodel, C.; Stodel, M.-H.; Sulignano, B.; Traykov, E.; Uriot, D.; S³, Sirius; Leb-Reglis3 Collaboration

2016-06-01

The Super Separator Spectrometer (S3) facility is developed in the framework of the SPIRAL2 project [1]. S3 has been designed to extend the capability of the facility to perform experiments with extremely low cross sections, taking advantage of the very high intensity stable beams of the superconducting linear accelerator of SPIRAL2. It will mainly use fusion-evaporation reactions to reach extreme regions of the nuclear chart: new opportunities will be opened for super-heavy element studies and spectroscopy at and beyond the driplines. In addition to our previous article (Déchery et al. [2]) introducing the optical layout of the spectrometer and the expected performances, this article will present the current status of the main elements of the facility: the target station, the superconducting multipole, and the magnetic and electric dipoles, with a special emphasis on the status of the detection system SIRIUS and on the low-energy branch which includes the REGLIS3 system. S3 will also be a source of low energy radioactive isotopes for delivery to the DESIR facility.

On a 3-D singularity element for computation of combined mode stress intensities

NASA Technical Reports Server (NTRS)

Atluri, S. N.; Kathiresan, K.

1976-01-01

A special three-dimensional singularity element is developed for the computation of combined modes 1, 2, and 3 stress intensity factors, which vary along an arbitrarily curved crack front in three dimensional linear elastic fracture problems. The finite element method is based on a displacement-hybrid finite element model, based on a modified variational principle of potential energy, with arbitrary element interior displacements, interelement boundary displacements, and element boundary tractions as variables. The special crack-front element used in this analysis contains the square root singularity in strains and stresses, where the stress-intensity factors K(1), K(2), and K(3) are quadratically variable along the crack front and are solved directly along with the unknown nodal displacements.

An accurate boundary element method for the exterior elastic scattering problem in two dimensions

NASA Astrophysics Data System (ADS)

Bao, Gang; Xu, Liwei; Yin, Tao

2017-11-01

This paper is concerned with a Galerkin boundary element method solving the two dimensional exterior elastic wave scattering problem. The original problem is first reduced to the so-called Burton-Miller [1] boundary integral formulation, and essential mathematical features of its variational form are discussed. In numerical implementations, a newly-derived and analytically accurate regularization formula [2] is employed for the numerical evaluation of hyper-singular boundary integral operator. A new computational approach is employed based on the series expansions of Hankel functions for the computation of weakly-singular boundary integral operators during the reduction of corresponding Galerkin equations into a discrete linear system. The effectiveness of proposed numerical methods is demonstrated using several numerical examples.

Vortex Generators to Control Boundary Layer Interactions

NASA Technical Reports Server (NTRS)

Babinsky, Holger (Inventor); Loth, Eric (Inventor); Lee, Sang (Inventor)

2014-01-01

Devices for generating streamwise vorticity in a boundary includes various forms of vortex generators. One form of a split-ramp vortex generator includes a first ramp element and a second ramp element with front ends and back ends, ramp surfaces extending between the front ends and the back ends, and vertical surfaces extending between the front ends and the back ends adjacent the ramp surfaces. A flow channel is between the first ramp element and the second ramp element. The back ends of the ramp elements have a height greater than a height of the front ends, and the front ends of the ramp elements have a width greater than a width of the back ends.

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' multipole theory. But then the focus is shifted to observables associated with the reflection of waves from a surface. And there the classical analysis fails. This gives the motivation for the following chapters where the transformed multipole theory is represented. As expected, the correct multipole balance restores the physicality of the results in the reflection problem. One of the healthy reminders for an electrical engineer-scientist reading the book is the fact that E and B are the primary electric and magnetic fields. The other two field quantities, D and H, are the response fields (which, by the way, are also shown to be origin-dependent and poorly\\endcolumn defined in the framework of classical multipole theory). In defence, however, for these poor latter quantities one can mention the many advantages of the engineering-type constitutive relations where D and B are expressed as responses to E and H. An example is the beautiful symmetry and complete analogy between the electric and magnetic quantities (voltage becomes current and vice versa in the duality transformation) which helps us write down solutions to electromagnetic problems from other known cases. From a pragmatic point of view we would also favour the use of quantities like Poynting vector and energy density (which require the H field). Another discussion-provoking question to the authors of the book might be whether their new multipole balance could be broken in the analysis of artificial materials. New nanotechnological discoveries and devices make it look like engineers can do anything. Perhaps in the design of complex media and metamaterials, a hot topic in todayÂ's materials science, such macroscopic responses can be tailored where a certain high-order multipole contribution dominates over other, more basic ones. Multiple Theory in Electromagnetism is suitable for a broad spectrum of readers: solid-state physicists, molecular chemists, theoretical and experimental optics scientists, radiophysics experts, electromagnetists and other electrical engineers, students and working scientists alike. This is a wonderful book. It certainly should appeal to them all.

A boundary element method for Stokes flows with interfaces

NASA Astrophysics Data System (ADS)

Alinovi, Edoardo; Bottaro, Alessandro

2018-03-01

The boundary element method is a widely used and powerful technique to numerically describe multiphase flows with interfaces, satisfying Stokes' approximation. However, low viscosity ratios between immiscible fluids in contact at an interface and large surface tensions may lead to consistency issues as far as mass conservation is concerned. A simple and effective approach is described to ensure mass conservation at all viscosity ratios and capillary numbers within a standard boundary element framework. Benchmark cases are initially considered demonstrating the efficacy of the proposed technique in satisfying mass conservation, comparing with approaches and other solutions present in the literature. The methodology developed is finally applied to the problem of slippage over superhydrophobic surfaces.

Trace and Major Element Chemistry Across the Cretaceous/Tertiary Boundary at Stevns Klint

NASA Astrophysics Data System (ADS)

Graup, G.; Spettel, B.

1992-07-01

INAA measurements of samples obtained by high-resolution stratigraphy on a mm scale reveal considerable variations in element concentrations across the boundary with their respective maxima stratified in distinct sublayers (Graup et al., 1992). These results suggest that measurements of bulk boundary samples a few cm thick may be inappropriate as concentration variations and element ratios would be leveled out pretending a single geochemical signal. Having investigated a sample comprising sublayers B, C, and D (Fig. 1), Alvarez et al.(1980) acknowledge that "no information is available on the chemical variations within the boundary." This kind of information is given below and shown in Fig. 1 (sublayers A and B are drafted in double scale). From the main lithologic characteristics of Maastrichtian to Paleocene sediments (Schmitz, 1988; Graup et al., 1992) it is readily deduced that Eh and pH conditions in the marine environment changed from oxic-mildly alkaline with normal carbonate sedimentation (Q-M) to anoxic-(mildly) acid with deposition of pyrite spherules (A3), organic material, and clay minerals in the Fish Clay (A-D), followed by a restoration of oxic-alkaline conditions depositing the Cerithium limestone (E- I). The element distribution across the boundary obviously mirrors these alternating environmental conditions: compounds soluble under acid and reducing conditions like Ca-carbonate and Mn are strongly depleted in the Fish Clay (Fig. 1A), whereas compounds stable and insoluble under these conditions are highly enriched (Fig. 1B). The opposite holds true for the calcareous sediments. Across the boundary, enhanced element concentrations are not evenly distributed but appear to be stratified with maximum concentrations in three distinct sublayers for the following elements: (1) A1 (hard clay): peak concentrations for REE (La 72 ppm) and U (45.5 ppm) as compared to 13 ppm La and 2 ppm U in sublayer A2 immediately above. (2) A3 (pyrite spherules): peak concentrations for Fe, Co, Ni, Au, and all chalcophiles. The trace elements correlate well with Fe across the boundary. (3) B (organic-rich marl): peak concentrations for Ir (87.6 ppb), Re (96 ppb, but 113 ppb in C), and organic carbon (2.3%). Ir correlates well with organic carbon (data from Schmitz, 1988), to a lesser extent with Re, and, possibly, Os, but is not correlated with Ni, Co or Au (Graup et al., 1992). Despite large variations in absolute concentrations and, therefore, also of ratios for elements with differing chemical behaviour, there are some pairs of chemically closely related elements (siderophiles as well as chalco- and lithophiles), the ratios of which remain fairly constant over the whole boundary range. Examples shown in Fig. 1A: Ni/Co (average 7.6/std.dev. 1.2) and La/Yb (12.9/2.4). Although Eh,pH conditions vary widely, these elements are not fractionated from each other because of their closely similar geochemical behaviour. The high concentrations of Ir, Ni, and chalcophile elements making up the K/T geochemical anomaly should be indicative of an external component added to the marine environment. The elements introduced were subsequently precipitated according to their chemical properties and changing Eh,pH conditions resulting in stratification of peak concentrations. The constancy of certain element ratios indicates an extended period of availability for this external component. REFERENCES: Alvarez L.W., Alvarez W., Asaro F., and Michel H.V. (1980) Science 208, 1095-1108. Graup G., Palme H., and Spettel B. (1992) Lunar Planet. Sci.(abstract) 23, 445. Schmitz B. (1988) Geology 16, 1068-1072.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hardy, David J., E-mail: dhardy@illinois.edu; Schulten, Klaus; Wolff, Matthew A.

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation methodmore » (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.« less

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations.

PubMed

Hardy, David J; Wolff, Matthew A; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D

2016-03-21

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Hardy, David J.; Wolff, Matthew A.; Xia, Jianlin; Schulten, Klaus; Skeel, Robert D.

2016-03-01

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle-mesh Ewald method falls short.

A finite element algorithm for high-lying eigenvalues with Neumann and Dirichlet boundary conditions

NASA Astrophysics Data System (ADS)

Báez, G.; Méndez-Sánchez, R. A.; Leyvraz, F.; Seligman, T. H.

2014-01-01

We present a finite element algorithm that computes eigenvalues and eigenfunctions of the Laplace operator for two-dimensional problems with homogeneous Neumann or Dirichlet boundary conditions, or combinations of either for different parts of the boundary. We use an inverse power plus Gauss-Seidel algorithm to solve the generalized eigenvalue problem. For Neumann boundary conditions the method is much more efficient than the equivalent finite difference algorithm. We checked the algorithm by comparing the cumulative level density of the spectrum obtained numerically with the theoretical prediction given by the Weyl formula. We found a systematic deviation due to the discretization, not to the algorithm itself.

Three-dimensional analysis of chevron-notched specimens by boundary integral method

NASA Technical Reports Server (NTRS)

Mendelson, A.; Ghosn, L.

1983-01-01

The chevron-notched short bar and short rod specimens was analyzed by the boundary integral equations method. This method makes use of boundary surface elements in obtaining the solution. The boundary integral models were composed of linear triangular and rectangular surface segments. Results were obtained for two specimens with width to thickness ratios of 1.45 and 2.00 and for different crack length to width ratios ranging from 0.4 to 0.7. Crack opening displacement and stress intensity factors determined from displacement calculations along the crack front and compliance calculations were compared with experimental values and with finite element analysis.

Topological study of the periodic system.

PubMed

Restrepo, Guillermo; Mesa, Héber; Llanos, Eugenio J; Villaveces, José L

2004-01-01

We carried out a topological study of the Space of Chemical Elements, SCE, based on a clustering analysis of 72 elements, each one defined by a vector of 31 properties. We looked for neighborhoods, boundaries, and other topological properties of the SCE. Among the results one sees the well-known patterns of the Periodic Table and relationships such as the Singularity Principle and the Diagonal Relationship, but there appears also a robustness property of some of the better-known families of elements. Alkaline metals and Noble Gases are sets whose neighborhoods have no other elements besides themselves, whereas the topological boundary of the set of metals is formed by semimetallic elements.

Acceleration of boundary element method for linear elasticity

NASA Astrophysics Data System (ADS)

Zapletal, Jan; Merta, Michal; Čermák, Martin

2017-07-01

In this work we describe the accelerated assembly of system matrices for the boundary element method using the Intel Xeon Phi coprocessors. We present a model problem, provide a brief overview of its discretization and acceleration of the system matrices assembly using the coprocessors, and test the accelerated version using a numerical benchmark.

Introducing the Boundary Element Method with MATLAB

ERIC Educational Resources Information Center

Ang, Keng-Cheng

2008-01-01

The boundary element method provides an excellent platform for learning and teaching a computational method for solving problems in physical and engineering science. However, it is often left out in many undergraduate courses as its implementation is deemed to be difficult. This is partly due to the perception that coding the method requires…

Frequency domain finite-element and spectral-element acoustic wave modeling using absorbing boundaries and perfectly matched layer

NASA Astrophysics Data System (ADS)

Rahimi Dalkhani, Amin; Javaherian, Abdolrahim; Mahdavi Basir, Hadi

2018-04-01

Wave propagation modeling as a vital tool in seismology can be done via several different numerical methods among them are finite-difference, finite-element, and spectral-element methods (FDM, FEM and SEM). Some advanced applications in seismic exploration benefit the frequency domain modeling. Regarding flexibility in complex geological models and dealing with the free surface boundary condition, we studied the frequency domain acoustic wave equation using FEM and SEM. The results demonstrated that the frequency domain FEM and SEM have a good accuracy and numerical efficiency with the second order interpolation polynomials. Furthermore, we developed the second order Clayton and Engquist absorbing boundary condition (CE-ABC2) and compared it with the perfectly matched layer (PML) for the frequency domain FEM and SEM. In spite of PML method, CE-ABC2 does not add any additional computational cost to the modeling except assembling boundary matrices. As a result, considering CE-ABC2 is more efficient than PML for the frequency domain acoustic wave propagation modeling especially when computational cost is high and high-level absorbing performance is unnecessary.

Design sensitivity analysis of boundary element substructures

NASA Technical Reports Server (NTRS)

Kane, James H.; Saigal, Sunil; Gallagher, Richard H.

1989-01-01

The ability to reduce or condense a three-dimensional model exactly, and then iterate on this reduced size model representing the parts of the design that are allowed to change in an optimization loop is discussed. The discussion presents the results obtained from an ongoing research effort to exploit the concept of substructuring within the structural shape optimization context using a Boundary Element Analysis (BEA) formulation. The first part contains a formulation for the exact condensation of portions of the overall boundary element model designated as substructures. The use of reduced boundary element models in shape optimization requires that structural sensitivity analysis can be performed. A reduced sensitivity analysis formulation is then presented that allows for the calculation of structural response sensitivities of both the substructured (reduced) and unsubstructured parts of the model. It is shown that this approach produces significant computational economy in the design sensitivity analysis and reanalysis process by facilitating the block triangular factorization and forward reduction and backward substitution of smaller matrices. The implementatior of this formulation is discussed and timings and accuracies of representative test cases presented.

Numerical investigation of hypersonic flat-plate boundary layer transition mechanism induced by different roughness shapes

NASA Astrophysics Data System (ADS)

Zhou, Yunlong; Zhao, Yunfei; Xu, Dan; Chai, Zhenxia; Liu, Wei

2016-10-01

The roughness-induced laminar-turbulent boundary layer transition is significant for high-speed aerospace applications. The transition mechanism is closely related to the roughness shape. In this paper, high-order numerical method is used to investigate the effect of roughness shape on the flat-plate laminar-to-turbulent boundary layer transition. Computations are performed in both the supersonic and hypersonic regimes (free-stream Mach number from 3.37 up to 6.63) for the square, cylinder, diamond and hemisphere roughness elements. It is observed that the square and diamond roughness elements are more effective in inducing transition compared with the cylinder and hemisphere ones. The square roughness element has the longest separated region in which strong unsteadiness exists and the absolute instability is formed, thus resulting in the earliest transition. The diamond roughness element has a maximum width of the separated region leading to the widest turbulent wake region far downstream. Furthermore, transition location moves backward as the Mach number increases, which indicates that the compressibility significantly suppresses the roughness-induced boundary layer transition.

Theory of elastic interaction between arbitrary colloidal particles in confined nematic liquid crystals.

PubMed

Tovkach, O M; Chernyshuk, S B; Lev, B I

2012-12-01

We develop the method proposed by Chernyshuk and Lev [Phys. Rev. E 81, 041701 (2010)] for theoretical investigation of elastic interactions between colloidal particles of arbitrary shape and chirality (polar as well as azimuthal anchoring) in the confined nematic liquid crystal (NLC). General expressions for six different types of multipole elastic interactions are obtained in the confined NLC: monopole-monopole (Coulomb type), monopole-dipole, monopole-quadrupole, dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole interactions. The obtained formulas remain valid in the presence of the external electric or magnetic fields. The exact equations are found for all multipole coefficients for the weak anchoring case. For the strong anchoring coupling, the connection between the symmetry of the shape or director and multipole coefficients is obtained, which enables us to predict which multipole coefficients vanish and which remain nonzero. The particles with azimuthal helicoid anchoring are considered as an example. Dipole-dipole interactions between helicoid cylinders and cones are found in the confined NLC. In addition, the banana-shaped particles in homeotropic and planar nematic cells are considered. It is found that the dipole-dipole interaction between banana-shaped particles differs greatly from the dipole-dipole interaction between the axially symmetrical particles in the nematic cell. There is a crossover from attraction to repulsion between banana particles along some directions in nematic cells. It is shown that monopoles do not "feel" the type of nematic cell: monopole-monopole interaction turns out to be the same in homeotropic and planar nematic cells and converges to the Coulomb law as thickness increases, L→∞.

Application of a boundary element method to the study of dynamical torsion of beams

NASA Technical Reports Server (NTRS)

Czekajski, C.; Laroze, S.; Gay, D.

1982-01-01

During dynamic torsion of beam elements, consideration of nonuniform warping effects involves a more general technical formulation then that of Saint-Venant. Nonclassical torsion constants appear in addition to the well known torsional rigidity. The adaptation of the boundary integral element method to the calculation of these constants for general section shapes is described. The suitability of the formulation is investigated with some examples of thick as well as thin walled cross sections.

Calculation methods for compressible turbulent boundary layers, 1976

NASA Technical Reports Server (NTRS)

Bushnell, D. M.; Cary, A. M., Jr.; Harris, J. E.

1977-01-01

Equations and closure methods for compressible turbulent boundary layers are discussed. Flow phenomena peculiar to calculation of these boundary layers were considered, along with calculations of three dimensional compressible turbulent boundary layers. Procedures for ascertaining nonsimilar two and three dimensional compressible turbulent boundary layers were appended, including finite difference, finite element, and mass-weighted residual methods.

Considerations on the performance and fabrication of candidate materials for the Yucca Mountain repository waste packages highly corrosion resistant nickel-base and titanium-base alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalder, E; Goldberg, A

1995-11-30

Among the metallurgical factors that affect the performance of a material in a given environment are alloy composition, alloy segregation, depletion of alloying elements, non-uniform microstructures, precipitation leading to an increase in susceptibility to corrosion as well as decreases in ductility, residual plastic deformation, and residual stresses. Precipitation often occurs preferentially at grain boundaries, causing depletion of critical elements in regions adjacent to these boundaries. Continuous grain-boundary precipitates can lead to drops in ductility and toughness. The presence of non-metallic inclusions, if excessive and/or segregated, can also cause embrittlement. Segregation of alloying elements can result in localized galvanic action. Depletionmore » of alloying elements as well as segregation can result in reductions in the concentrations of critical elements below those necessary to resist localized corrosion. Segregation and alloy depletion can also facilitate precipitation that could lead to embrittlement.« less

Extended Finite Element Method with Simplified Spherical Harmonics Approximation for the Forward Model of Optical Molecular Imaging

PubMed Central

Li, Wei; Yi, Huangjian; Zhang, Qitan; Chen, Duofang; Liang, Jimin

2012-01-01

An extended finite element method (XFEM) for the forward model of 3D optical molecular imaging is developed with simplified spherical harmonics approximation (SPN). In XFEM scheme of SPN equations, the signed distance function is employed to accurately represent the internal tissue boundary, and then it is used to construct the enriched basis function of the finite element scheme. Therefore, the finite element calculation can be carried out without the time-consuming internal boundary mesh generation. Moreover, the required overly fine mesh conforming to the complex tissue boundary which leads to excess time cost can be avoided. XFEM conveniences its application to tissues with complex internal structure and improves the computational efficiency. Phantom and digital mouse experiments were carried out to validate the efficiency of the proposed method. Compared with standard finite element method and classical Monte Carlo (MC) method, the validation results show the merits and potential of the XFEM for optical imaging. PMID:23227108

Extended finite element method with simplified spherical harmonics approximation for the forward model of optical molecular imaging.

PubMed

Li, Wei; Yi, Huangjian; Zhang, Qitan; Chen, Duofang; Liang, Jimin

2012-01-01

An extended finite element method (XFEM) for the forward model of 3D optical molecular imaging is developed with simplified spherical harmonics approximation (SP(N)). In XFEM scheme of SP(N) equations, the signed distance function is employed to accurately represent the internal tissue boundary, and then it is used to construct the enriched basis function of the finite element scheme. Therefore, the finite element calculation can be carried out without the time-consuming internal boundary mesh generation. Moreover, the required overly fine mesh conforming to the complex tissue boundary which leads to excess time cost can be avoided. XFEM conveniences its application to tissues with complex internal structure and improves the computational efficiency. Phantom and digital mouse experiments were carried out to validate the efficiency of the proposed method. Compared with standard finite element method and classical Monte Carlo (MC) method, the validation results show the merits and potential of the XFEM for optical imaging.

High order Nyström method for elastodynamic scattering

NASA Astrophysics Data System (ADS)

Chen, Kun; Gurrala, Praveen; Song, Jiming; Roberts, Ron

2016-02-01

Elastic waves in solids find important applications in ultrasonic non-destructive evaluation. The scattering of elastic waves has been treated using many approaches like the finite element method, boundary element method and Kirchhoff approximation. In this work, we propose a novel accurate and efficient high order Nyström method to solve the boundary integral equations for elastodynamic scattering problems. This approach employs high order geometry description for the element, and high order interpolation for fields inside each element. Compared with the boundary element method, this approach makes the choice of the nodes for interpolation based on the Gaussian quadrature, which renders matrix elements for far field interaction free from integration, and also greatly simplifies the process for singularity and near singularity treatment. The proposed approach employs a novel efficient near singularity treatment that makes the solver able to handle extreme geometries like very thin penny-shaped crack. Numerical results are presented to validate the approach. By using the frequency domain response and performing the inverse Fourier transform, we also report the time domain response of flaw scattering.

Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation

DOE PAGES

Di Matteo, S.; Norman, M. R.

2016-08-24

The currently accepted magnetic ground state of Sr 2IrO 4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. In this paper, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the nonmagnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+more » state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. Finally, we suggest experiments that could be performed to test these various possibilities and also address the important issue of the suppression of the RXS intensity at the L 2 edge.« less

Magnetic ground state of Sr 2 IrO 4 and implications for second-harmonic generation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Di Matteo, S.; Norman, M. R.

The currently accepted magnetic ground state of Sr 2IrO 4 (the -++- state) preserves inversion symmetry. This is at odds, though, with recent experiments that indicate a magnetoelectric ground state, leading to the speculation that orbital currents or more exotic magnetic multipoles might exist in this material. In this paper, we analyze various magnetic configurations and demonstrate that two of them, the magnetoelectric -+-+ state and the nonmagnetoelectric ++++ state, can explain these recent second-harmonic generation (SHG) experiments, obviating the need to invoke orbital currents. The SHG-probed magnetic order parameter has the symmetry of a parity-breaking multipole in the -+-+more » state and of a parity-preserving multipole in the ++++ state. We speculate that either might have been created by the laser pump used in the experiments. An alternative is that the observed magnetic SHG signal is a surface effect. Finally, we suggest experiments that could be performed to test these various possibilities and also address the important issue of the suppression of the RXS intensity at the L 2 edge.« less

Multipole and field uniformity tailoring of a 750 MHz rf dipole

DOE Office of Scientific and Technical Information (OSTI.GOV)

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 dependencymore » 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.« less

A Simple Force-Motion Relation for Migrating Cells Revealed by Multipole Analysis of Traction Stress

PubMed Central

Tanimoto, Hirokazu; Sano, Masaki

2014-01-01

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. PMID:24411233

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

PubMed

Li, Min; Zhang, John Z H

2017-02-14

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.

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.

Optical response of hybrid semiconductor quantum dot-metal nanoparticle system: Beyond the dipole approximation

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Atefeh; Miri, MirFaez

2018-01-01

We study the response of a semiconductor quantum dot-metal nanoparticle system to an external field E 0 cos ( ω t ) . The borders between Fano, double peaks, weak transition, strong transition, and bistability regions of the phase diagram move considerably as one regards the multipole effects. The exciton-induced transparency is an artifact of the dipole approximation. The absorption of the nanoparticle, the population inversion of the quantum dot, the upper and lower limits of intensity where bistability occurs, the characteristic time to reach the steady state, and other features of the hybrid system change due to the multipole effects. The phase diagrams corresponding to the fields parallel and perpendicular to the axis of system are quite distinguishable. Thus, both the intensity and the polarization of the incident field can be used to control the system. In particular, the incident polarization can be used to switch on and switch off the bistable behavior. For applications such as miniaturized bistable devices and nanosensors sensitive to variations of the dielectric constant of the surrounding medium, multipole effects must be considered.

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.

Nuclear longitudinal form factors for axially deformed charge distributions expanded by nonorthogonal basis functions

NASA Astrophysics Data System (ADS)

Liu, Jian; Zhang, Jinjuan; Xu, Chang; Ren, Zhongzhou

2017-05-01

In this paper, the nuclear longitudinal form factors are systematically studied from the intrinsic charge multipoles. For axially deformed nuclei, two different types of density profiles are used to describe their charge distributions. For the same charge distributions expanded with different basis functions, the corresponding longitudinal form factors are derived and compared with each other. Results show the multipoles Cλ of longitudinal form factors are independent of the basis functions of charge distributions. Further numerical calculations of longitudinal form factors of 12C indicates that the C 0 multipole reflects the contributions of spherical components of all nonorthogonal basis functions. For deformed nuclei, their charge RMS radii can also be determined accurately by the C 0 measurement. The studies in this paper examine the model-independent properties of electron scattering, which are useful for interpreting electron scattering experiments on exotic deformed nuclei. Supported by National Natural Science Foundation of China (11505292, 11175085, 11575082, 11235001, 11275138, and 11447226), by Shandong Provincial Natural Science Foundation, China (BS2014SF007), Fundamental Research Funds for Central Universities (15CX02072A).

Isotropic–Nematic Phase Transitions in Gravitational Systems. II. Higher Order Multipoles

NASA Astrophysics Data System (ADS)

Takács, Ádám; Kocsis, Bence

2018-04-01

The gravitational interaction among bodies orbiting in a spherical potential leads to the rapid relaxation of the orbital planes’ distribution, a process called vector resonant relaxation. We examine the statistical equilibrium of this process for a system of bodies with similar semimajor axes and eccentricities. We extend the previous model of Roupas et al. by accounting for the multipole moments beyond the quadrupole, which dominate the interaction for radially overlapping orbits. Nevertheless, we find no qualitative differences between the behavior of the system with respect to the model restricted to the quadrupole interaction. The equilibrium distribution resembles a counterrotating disk at low temperature and a spherical structure at high temperature. The system exhibits a first-order phase transition between the disk and the spherical phase in the canonical ensemble if the total angular momentum is below a critical value. We find that the phase transition erases the high-order multipoles, i.e., small-scale structure in angular momentum space, most efficiently. The system admits a maximum entropy and a maximum energy, which lead to the existence of negative temperature equilibria.

Approximating the stress field within the unit cell of a fabric reinforced composite using replacement elements

NASA Technical Reports Server (NTRS)

Foye, R. L.

1993-01-01

This report concerns the prediction of the elastic moduli and the internal stresses within the unit cell of a fabric reinforced composite. In the proposed analysis no restrictions or assumptions are necessary concerning yarn or tow cross-sectional shapes or paths through the unit cell but the unit cell itself must be a right hexagonal parallelepiped. All the unit cell dimensions are assumed to be small with respect to the thickness of the composite structure that it models. The finite element analysis of a unit cell is usually complicated by the mesh generation problems and the non-standard, adjacent-cell boundary conditions. This analysis avoids these problems through the use of preprogrammed boundary conditions and replacement materials (or elements). With replacement elements it is not necessary to match all the constitutional material interfaces with finite element boundaries. Simple brick-shaped elements can be used to model the unit cell structure. The analysis predicts the elastic constants and the average stresses within each constituent material of each brick element. The application and results of this analysis are demonstrated through several example problems which include a number of composite microstructures.

Trace Elements in Cretaceous-Tertiary Boundary Clay at Gubbio, Italy

NASA Astrophysics Data System (ADS)

Ebihara, M.; Miura, T.

1992-07-01

In 1980, Alvarez et al. reported high Ir concentrations for the Cretaceous-Tertiary (hereafter, K/T) boundary layer, suggesting an impact of extraterrestrial material as a possible cause of the sudden mass extinction at the end of the Cretaceous period. Since then, high Ir abundances have been reported for K/T layers all over the world. Iridium enrichments were alternatively explained in terms of volcanic eruptions (Officer and Drake, 1982) or sedimentation (Zoller et al, 1982). Thus, abundances of Ir only cannot be critical in explaining the cause of the mass extinctions at the K/T boundary. In contrast to the fairly large number of Ir data for K/T boundary geological materials, only limited data are available for other siderophile elements. Relative abundances of siderophiles must be more informative in considering the causes of extinction, and provide further data on the type of extraterrestrial material of the projectile if siderophile abundances are in favor of an impact as the cause of the mass extinction at the K/T boundary. Thus, we analyzed additional K/T boundary materials for trace elements, including some of the siderophiles. A total of 7 samples collected from the K/T boundary near Gubbio, Italy (three from Bottaccione, four from Contessa) were analyzed. For comparison, we analyzed three additional samples, one from a Cretaceous sediment layer and the remaining two from a Tertiary layer. Four siderophile elements (Ir, Pt, Au, and Pd) were measured by RNAA and more than 25 elements, including 9 lanthanoids, were measured by INAA. The siderophiles listed above and Ni were found to be present in all of the boundary clay samples. They have C1-normalized abundances of 0.02 for Ni, Ir, and Pt, 0.04 for Pd, and Au was exceptionally depleted at 0.005. Both Ni and Ir show fairly small variations in abundances among the clay samples, whereas the other three elements show quite large variations, exceeding error limits. We believe that similar enrichments for these siderophiles in the K/T boundary clays were caused by an impact of extraterrestrial material having siderophiles that have not been largely fractionated. Similar abundance patterns of REE were confirmed not only for clay samples but also for the Cretaceous and Tertiary sediments. This suggests that sedimentation continued in similar circumstances without a large disturbance at the K/T boundary. We confirmed excellent correlations among Ir, As, and Sb abundances in the K/T samples, suggesting that they had a similar solution chemistry when sedimentation occurred. Both As and Sb show similar abundances, even for the Cretaceous as well as the Tertiary sediments, while Ir does not. Neither Pd nor Pt shows any correlation with these elements or with each other. This suggests that Ir was trapped into the clay together with As and Sb, but not with Pd or Pt. It is highly unlikely that these siderophiles were supplied only from sea water, and were eventually greatly enriched in clay materials, with the relative elemental abundances coinciding with those in chondrites. Thus, our data strongly suggest that a large impact of extraterrestrial material (chondritic?) caused the enrichment of siderophiles at K/T boundary. Acknowledgment. We are indebted to M. Ozima and S. Amari for samples analyzed in this work. References Alvarez, L.W., Alvarez, W., Asaro, F., and Michel, H.V. (1980) Science 208, 1095-1108. Officer, C.B. and Drake, C.L. (1982) Science 219, 1383-1390. Zoller, W.H., Parrington, J.R., and Kotra, J.M.P. (1983) Science 222, 1118-1120.

System for conversion between the boundary representation model and a constructive solid geometry model of an object

DOEpatents

Christensen, N.C.; Emery, J.D.; Smith, M.L.

1985-04-29

A system converts from the boundary representation of an object to the constructive solid geometry representation thereof. The system converts the boundary representation of the object into elemental atomic geometrical units or I-bodies which are in the shape of stock primitives or regularized intersections of stock primitives. These elemental atomic geometrical units are then represented in symbolic form. The symbolic representations of the elemental atomic geometrical units are then assembled heuristically to form a constructive solid geometry representation of the object usable for manufacturing thereof. Artificial intelligence is used to determine the best constructive solid geometry representation from the boundary representation of the object. Heuristic criteria are adapted to the manufacturing environment for which the device is to be utilized. The surface finish, tolerance, and other information associated with each surface of the boundary representation of the object are mapped onto the constructive solid geometry representation of the object to produce an enhanced solid geometry representation, particularly useful for computer-aided manufacture of the object. 19 figs.

A finite element-boundary integral method for conformal antenna arrays on a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.; Woo, Alex C.; Yu, C. Long

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. In the past, antenna designers have had to resort to expensive measurements in order to develop a conformal array design. This is due to the lack of rigorous mathematical models for conformal antenna arrays, and as a result the design of conformal arrays is primarily based on planar antenna design concepts. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. Herewith we shall extend this formulation for conformal arrays on large metallic cylinders. In this we develop the mathematical formulation. In particular we discuss the finite element equations, the shape elements, and the boundary integral evaluation, and it is shown how this formulation can be applied with minimal computation and memory requirements. The implementation shall be discussed in a later report.

A finite element-boundary integral method for conformal antenna arrays on a circular cylinder

NASA Technical Reports Server (NTRS)

Kempel, Leo C.; Volakis, John L.

1992-01-01

Conformal antenna arrays offer many cost and weight advantages over conventional antenna systems. In the past, antenna designers have had to resort to expensive measurements in order to develop a conformal array design. This was due to the lack of rigorous mathematical models for conformal antenna arrays. As a result, the design of conformal arrays was primarily based on planar antenna design concepts. Recently, we have found the finite element-boundary integral method to be very successful in modeling large planar arrays of arbitrary composition in a metallic plane. We are extending this formulation to conformal arrays on large metallic cylinders. In doing so, we will develop a mathematical formulation. In particular, we discuss the finite element equations, the shape elements, and the boundary integral evaluation. It is shown how this formulation can be applied with minimal computation and memory requirements.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frolov, T.; Setyawan, W.; Kurtz, R. J.

Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.

ZZ-Type a posteriori error estimators for adaptive boundary element methods on a curve☆

PubMed Central

Feischl, Michael; Führer, Thomas; Karkulik, Michael; Praetorius, Dirk

2014-01-01

In the context of the adaptive finite element method (FEM), ZZ-error estimators named after Zienkiewicz and Zhu (1987) [52] are mathematically well-established and widely used in practice. In this work, we propose and analyze ZZ-type error estimators for the adaptive boundary element method (BEM). We consider weakly singular and hyper-singular integral equations and prove, in particular, convergence of the related adaptive mesh-refining algorithms. Throughout, the theoretical findings are underlined by numerical experiments. PMID:24748725

Quadrilateral/hexahedral finite element mesh coarsening

DOEpatents

Staten, Matthew L; Dewey, Mark W; Scott, Michael A; Benzley, Steven E

2012-10-16

A technique for coarsening a finite element mesh ("FEM") is described. This technique includes identifying a coarsening region within the FEM to be coarsened. Perimeter chords running along perimeter boundaries of the coarsening region are identified. The perimeter chords are redirected to create an adaptive chord separating the coarsening region from a remainder of the FEM. The adaptive chord runs through mesh elements residing along the perimeter boundaries of the coarsening region. The adaptive chord is then extracted to coarsen the FEM.

Multipole ordering and collective excitations in the excitonic phase of Pr0.5Ca0.5CoO3

NASA Astrophysics Data System (ADS)

Yamaguchi, Tomoki; Sugimoto, Koudai; Ohta, Yukinori

2018-05-01

As an extension of our previous paper (Yamaguchi et al., 2017) [24], we study the carrier doping dependence of the excitonic condensation in Pr0.5Ca0.5CoO3 using the random-phase and mean-field approximations for the realistic five-orbital Hubbard model. We show that the spin-triplet excitonic phase with a magnetic multipole ordering is stable against the doping of carriers in a considerable range around Co3+ (or 3d6). We discuss experimental relevance of our results.

Application of ion thruster technology to a 30-cm multipole sputtering ion source

NASA Technical Reports Server (NTRS)

Robinson, R. S.; Kaufman, H. R.

1976-01-01

A 30-cm electron-bombardment ion source has been designed and fabricated for micromachining and sputtering applications. This source has a multipole magnetic field that employs permanent magnets between permeable pole pieces. An average ion current density of 1 ma/sq cm with 500-eV argon ions was selected as a design operating condition. The ion beam at this operating condition was uniform and well collimated, with an average variation of + or -5 percent over the center 20 cm of the beam at a distance up to 30 cm from the ion source.

Ion flow experiments in a multipole discharge chamber

NASA Technical Reports Server (NTRS)

Kaufman, H. R.; Robinson, R. S.; Frisa, L. E.

1982-01-01

It has been customary to assume that ions flow nearly equally in all directions from the ion production region within an electron-bombardment discharge chamber. Ion flow measurements in a multipole discharge chamber have shown that this assumption is not true. In general, the electron current through a magnetic field can alter the electron density, and hence the ion density, in such a way that ions tend to be directed away from the region bounded by the magnetic field. When this mechanism is understood, it becomes evident that many past discharge chamber designs have operated with a preferentially directed flow of ions.

FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

NASA Astrophysics Data System (ADS)

Huang, Jingfang; Jia, Jun; Zhang, Bo

2009-11-01

A Fortran program package is introduced for the rapid evaluation of the screened Coulomb interactions of N particles in three dimensions. The method utilizes an adaptive oct-tree structure, and is based on the 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 packages are also available at http://www.fastmultipole.org/. This paper is a brief review of the program and its performance. Catalogue identifier: AEEQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_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.: 12 385 No. of bytes in distributed program, including test data, etc.: 79 222 Distribution format: tar.gz Programming language: Fortran77 and Fortran90 Computer: Any Operating system: Any RAM: Depends on the number of particles, their distribution, and the adaptive tree structure Classification: 4.8, 4.12 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: An adaptive oct-tree is generated, and a new version of fast multipole method is applied in which the "multipole-to-local" translation operator is diagonalized. Restrictions: Only three and six significant digits accuracy options are provided in this version. Unusual features: Most of the codes are written in Fortran77. Functions for memory allocation from Fortran90 and above are used in one subroutine. Additional comments: For supplementary information see http://www.fastmultipole.org/ Running time: The running time varies depending on the number of particles (denoted by N) in the system and their distribution. The running time scales linearly as a function of N for nearly uniform particle distributions. For three digits accuracy, the solver breaks even with direct summation method at about N = 750. References: [1] L. Greengard, J. Huang, A new version of the fast multipole method for screened Coulomb interactions in three dimensions, J. Comput. Phys. 180 (2002) 642-658.

Electromagnetic multipole moments of elementary spin-1/2, 1, and 3/2 particles

NASA Astrophysics Data System (ADS)

Delgado-Acosta, E. G.; Kirchbach, M.; Napsuciale, M.; Rodríguez, S.

2012-06-01

We study multipole decompositions of the electromagnetic currents of spin-1/2, 1, and 3/2 particles described in terms of representation-specific wave equations which are second order in the momenta and which emerge within the recently elaborated Poincaré covariant-projector method, where the respective Lagrangians explicitly depend on the Lorentz group generators of the representations of interest. The currents are then the ordinary linear Noether currents related to phase invariance, and present themselves always as two-terms motion-plus spin-magnetization currents. The spin-magnetization currents appear weighted by the gyromagnetic ratio g, a free parameter in the method which we fix either by unitarity of forward Compton scattering amplitudes in the ultraviolet for spin-1 and spin-3/2, or in the spin-1/2 case, by their asymptotic vanishing, thus ending up in all three cases with the universal g value of g=2. Within the method under discussion, we calculate the electric multipoles of the above spins for the spinor, the four-vector, and the four-vector-spinor representations, and find it favorable in some aspects, specifically in comparison with the conventional Proca and Rarita-Schwinger frameworks. We furthermore attend to the most general non-Lagrangian spin-3/2 currents, which are allowed by Lorentz invariance to be up to third order in the momenta and construct the linear-current equivalent of identical multipole moments of one of them. We conclude that nonlinear non-Lagrangian spin-3/2 currents are not necessarily more general and more advantageous than the linear spin-3/2 Lagrangian current emerging within the covariant-projector formalism. Finally, we test the representation dependence of the multipoles by placing spin-1 and spin-3/2 in the respective (1,0)⊕(0,1) and (3/2,0)⊕(0,3/2) single-spin representations. We observe representation independence of the charge monopoles and the magnetic dipoles, in contrast to the higher multipoles, which turn out to be representation-dependent. In particular, we find the bi-vector (1,0)⊕(0,1) to be characterized by an electric quadrupole moment of opposite sign to the one found in (1/2,1/2), and consequently to the W boson. This observation allows us to explain the positive electric quadrupole moment of the ρ meson extracted from recent analyses of the ρ meson electric form factor. Our finding points toward the possibility that the ρ-meson could transform as part of an antisymmetric tensor with an a1 mesonlike state as its representation companion, a possibility consistent with the empirically established ρ and a1 vector meson dominance of the hadronic vector and axial-vector currents.

Stress-intensity factor calculations using the boundary force method

NASA Technical Reports Server (NTRS)

Tan, P. W.; Raju, I. S.; Newman, J. C., Jr.

1987-01-01

The Boundary Force Method (BFM) was formulated for the three fundamental problems of elasticity: the stress boundary value problem, the displacement boundary value problem, and the mixed boundary value problem. Because the BFM is a form of an indirect boundary element method, only the boundaries of the region of interest are modeled. The elasticity solution for the stress distribution due to concentrated forces and a moment applied at an arbitrary point in a cracked infinite plate is used as the fundamental solution. Thus, unlike other boundary element methods, here the crack face need not be modeled as part of the boundary. The formulation of the BFM is described and the accuracy of the method is established by analyzing a center-cracked specimen subjected to mixed boundary conditions and a three-hole cracked configuration subjected to traction boundary conditions. The results obtained are in good agreement with accepted numerical solutions. The method is then used to generate stress-intensity solutions for two common cracked configurations: an edge crack emanating from a semi-elliptical notch, and an edge crack emanating from a V-notch. The BFM is a versatile technique that can be used to obtain very accurate stress intensity factors for complex crack configurations subjected to stress, displacement, or mixed boundary conditions. The method requires a minimal amount of modeling effort.

Towards high-resolution laser ionization spectroscopy of the heaviest elements in supersonic gas jet expansion

PubMed Central

Ferrer, R.; Barzakh, A.; Bastin, B.; Beerwerth, R.; Block, M.; Creemers, P.; Grawe, H.; de Groote, R.; Delahaye, P.; Fléchard, X.; Franchoo, S.; Fritzsche, S.; Gaffney, L. P.; Ghys, L.; Gins, W.; Granados, C.; Heinke, R.; Hijazi, L.; Huyse, M.; Kron, T.; Kudryavtsev, Yu.; Laatiaoui, M.; Lecesne, N.; Loiselet, M.; Lutton, F.; Moore, I. D.; Martínez, Y.; Mogilevskiy, E.; Naubereit, P.; Piot, J.; Raeder, S.; Rothe, S.; Savajols, H.; Sels, S.; Sonnenschein, V.; Thomas, J-C; Traykov, E.; Van Beveren, C.; Van den Bergh, P.; Van Duppen, P.; Wendt, K.; Zadvornaya, A.

2017-01-01

Resonant laser ionization and spectroscopy are widely used techniques at radioactive ion beam facilities to produce pure beams of exotic nuclei and measure the shape, size, spin and electromagnetic multipole moments of these nuclei. However, in such measurements it is difficult to combine a high efficiency with a high spectral resolution. Here we demonstrate the on-line application of atomic laser ionization spectroscopy in a supersonic gas jet, a technique suited for high-precision studies of the ground- and isomeric-state properties of nuclei located at the extremes of stability. The technique is characterized in a measurement on actinium isotopes around the N=126 neutron shell closure. A significant improvement in the spectral resolution by more than one order of magnitude is achieved in these experiments without loss in efficiency. PMID:28224987

RichMol: A general variational approach for rovibrational molecular dynamics in external electric fields

NASA Astrophysics Data System (ADS)

Owens, Alec; Yachmenev, Andrey

2018-03-01

In this paper, a general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of field-free rovibrational states for evaluating the rovibrational matrix elements of high-rank Cartesian tensor operators and for solving the time-dependent Schrödinger equation. The effect of the external electric field is treated as a multipole moment expansion truncated at the second hyperpolarizability interaction term. Our fully numerical and computationally efficient method has been implemented in a new program, RichMol, which can simulate the effects of multiple external fields of arbitrary strength, polarization, pulse shape, and duration. Illustrative calculations of two-color orientation and rotational excitation with an optical centrifuge of NH3 are discussed.

Aeroheating Measurement of Apollo Shaped Capsule with Boundary Layer Trip in the Free-piston Shock Tunnel HIEST

NASA Technical Reports Server (NTRS)

Hideyuki, TANNO; Tomoyuki, KOMURO; Kazuo, SATO; Katsuhiro, ITOH; Lillard, Randolph P.; Olejniczak, Joseph

2013-01-01

An aeroheating measurement test campaign of an Apollo capsule model with laminar and turbulent boundary layer was performed in the free-piston shock tunnel HIEST at JAXA Kakuda Space Center. A 250mm-diameter 6.4%-scaled Apollo CM capsule model made of SUS-304 stainless steel was applied in this study. To measure heat flux distribution, the model was equipped with 88 miniature co-axial Chromel-Constantan thermocouples on the heat shield surface of the model. In order to promote boundary layer transition, a boundary layer trip insert with 13 "pizza-box" isolated roughness elements, which have 1.27mm square, were placed at 17mm below of the model geometric center. Three boundary layer trip inserts with roughness height of k=0.3mm, 0.6mm and 0.8mm were used to identify the appropriate height to induce transition. Heat flux records with or without roughness elements were obtained for model angles of attack 28º under stagnation enthalpy between H(sub 0)=3.5MJ/kg to 21MJ/kg and stagnation pressure between P(sub 0)=14MPa to 60MPa. Under the condition above, Reynolds number based on the model diameter was varied from 0.2 to 1.3 million. With roughness elements, boundary layer became fully turbulent less than H(sub 0)=9MJ/kg condition. However, boundary layer was still laminar over H(sub 0)=13MJ/kg condition even with the highest roughness elements. An additional experiment was also performed to correct unexpected heat flux augmentation observed over H(sub 0)=9MJ/kg condition.

Finite Macro-Element Mesh Deformation in a Structured Multi-Block Navier-Stokes Code

NASA Technical Reports Server (NTRS)

Bartels, Robert E.

2005-01-01

A mesh deformation scheme is developed for a structured multi-block Navier-Stokes code consisting of two steps. The first step is a finite element solution of either user defined or automatically generated macro-elements. Macro-elements are hexagonal finite elements created from a subset of points from the full mesh. When assembled, the finite element system spans the complete flow domain. Macro-element moduli vary according to the distance to the nearest surface, resulting in extremely stiff elements near a moving surface and very pliable elements away from boundaries. Solution of the finite element system for the imposed boundary deflections generally produces smoothly varying nodal deflections. The manner in which distance to the nearest surface has been found to critically influence the quality of the element deformation. The second step is a transfinite interpolation which distributes the macro-element nodal deflections to the remaining fluid mesh points. The scheme is demonstrated for several two-dimensional applications.

An iterative truncation method for unbounded electromagnetic problems using varying order finite elements

NASA Astrophysics Data System (ADS)

Paul, Prakash

2009-12-01

The finite element method (FEM) is used to solve three-dimensional electromagnetic scattering and radiation problems. Finite element (FE) solutions of this kind contain two main types of error: discretization error and boundary error. Discretization error depends on the number of free parameters used to model the problem, and on how effectively these parameters are distributed throughout the problem space. To reduce the discretization error, the polynomial order of the finite elements is increased, either uniformly over the problem domain or selectively in those areas with the poorest solution quality. Boundary error arises from the condition applied to the boundary that is used to truncate the computational domain. To reduce the boundary error, an iterative absorbing boundary condition (IABC) is implemented. The IABC starts with an inexpensive boundary condition and gradually improves the quality of the boundary condition as the iteration continues. An automatic error control (AEC) is implemented to balance the two types of error. With the AEC, the boundary condition is improved when the discretization error has fallen to a low enough level to make this worth doing. The AEC has these characteristics: (i) it uses a very inexpensive truncation method initially; (ii) it allows the truncation boundary to be very close to the scatterer/radiator; (iii) it puts more computational effort on the parts of the problem domain where it is most needed; and (iv) it can provide as accurate a solution as needed depending on the computational price one is willing to pay. To further reduce the computational cost, disjoint scatterers and radiators that are relatively far from each other are bounded separately and solved using a multi-region method (MRM), which leads to savings in computational cost. A simple analytical way to decide whether the MRM or the single region method will be computationally cheaper is also described. To validate the accuracy and savings in computation time, different shaped metallic and dielectric obstacles (spheres, ogives, cube, flat plate, multi-layer slab etc.) are used for the scattering problems. For the radiation problems, waveguide excited antennas (horn antenna, waveguide with flange, microstrip patch antenna) are used. Using the AEC the peak reduction in computation time during the iteration is typically a factor of 2, compared to the IABC using the same element orders throughout. In some cases, it can be as high as a factor of 4.

A 2.5D finite element and boundary element model for the ground vibration from trains in tunnels and validation using measurement data

NASA Astrophysics Data System (ADS)

Jin, Qiyun; Thompson, David J.; Lurcock, Daniel E. J.; Toward, Martin G. R.; Ntotsios, Evangelos

2018-05-01

A numerical model is presented for the ground-borne vibration produced by trains running in tunnels. The model makes use of the assumption that the geometry and material properties are invariant in the axial direction. It is based on the so-called two-and-a-half dimensional (2.5D) coupled Finite Element and Boundary Element methodology, in which a two-dimensional cross-section is discretised into finite elements and boundary elements and the third dimension is represented by a Fourier transform over wavenumbers. The model is applied to a particular case of a metro line built with a cast-iron tunnel lining. An equivalent continuous model of the tunnel is developed to allow it to be readily implemented in the 2.5D framework. The tunnel structure and the track are modelled using solid and beam finite elements while the ground is modelled using boundary elements. The 2.5D track-tunnel-ground model is coupled with a train consisting of several vehicles, which are represented by multi-body models. The response caused by the passage of a train is calculated as the sum of the dynamic component, excited by the combined rail and wheel roughness, and the quasi-static component, induced by the constant moving axle loads. Field measurements have been carried out to provide experimental validation of the model. These include measurements of the vibration of the rail, the tunnel invert and the tunnel wall. In addition, simultaneous measurements were made on the ground surface above the tunnel. Rail roughness and track characterisation measurements were also made. The prediction results are compared with measured vibration obtained during train passages, with good agreement.

Thermal-chemical Mantle Convection Models With Adaptive Mesh Refinement

NASA Astrophysics Data System (ADS)

Leng, W.; Zhong, S.

2008-12-01

In numerical modeling of mantle convection, resolution is often crucial for resolving small-scale features. New techniques, adaptive mesh refinement (AMR), allow local mesh refinement wherever high resolution is needed, while leaving other regions with relatively low resolution. Both computational efficiency for large- scale simulation and accuracy for small-scale features can thus be achieved with AMR. Based on the octree data structure [Tu et al. 2005], we implement the AMR techniques into the 2-D mantle convection models. For pure thermal convection models, benchmark tests show that our code can achieve high accuracy with relatively small number of elements both for isoviscous cases (i.e. 7492 AMR elements v.s. 65536 uniform elements) and for temperature-dependent viscosity cases (i.e. 14620 AMR elements v.s. 65536 uniform elements). We further implement tracer-method into the models for simulating thermal-chemical convection. By appropriately adding and removing tracers according to the refinement of the meshes, our code successfully reproduces the benchmark results in van Keken et al. [1997] with much fewer elements and tracers compared with uniform-mesh models (i.e. 7552 AMR elements v.s. 16384 uniform elements, and ~83000 tracers v.s. ~410000 tracers). The boundaries of the chemical piles in our AMR code can be easily refined to the scales of a few kilometers for the Earth's mantle and the tracers are concentrated near the chemical boundaries to precisely trace the evolvement of the boundaries. It is thus very suitable for our AMR code to study the thermal-chemical convection problems which need high resolution to resolve the evolvement of chemical boundaries, such as the entrainment problems [Sleep, 1988].

Stress Distribution During Deformation of Polycrystalline Aluminum by Molecular-Dynamics and Finite-Element Modeling

NASA Technical Reports Server (NTRS)

Yamakov, V.; Saether, E.; Phillips, D.; Glaessgen, E. H.

2004-01-01

In this paper, a multiscale modelling strategy is used to study the effect of grain-boundary sliding on stress localization in a polycrystalline microstructure with an uneven distribution of grain size. The development of the molecular dynamics (MD) analysis used to interrogate idealized grain microstructures with various types of grain boundaries and the multiscale modelling strategies for modelling large systems of grains is discussed. Both molecular-dynamics and finite-element (FE) simulations for idealized polycrystalline models of identical geometry are presented with the purpose of demonstrating the effectiveness of the adapted finite-element method using cohesive zone models to reproduce grain-boundary sliding and its effect on the stress distribution in a polycrystalline metal. The yield properties of the grain-boundary interface, used in the FE simulations, are extracted from a MD simulation on a bicrystal. The models allow for the study of the load transfer between adjacent grains of very different size through grain-boundary sliding during deformation. A large-scale FE simulation of 100 grains of a typical microstructure is then presented to reveal that the stress distribution due to grain-boundary sliding during uniform tensile strain can lead to stress localization of two to three times the background stress, thus suggesting a significant effect on the failure properties of the metal.

Invariant TAD Boundaries Constrain Cell-Type-Specific Looping Interactions between Promoters and Distal Elements around the CFTR Locus

PubMed Central

Smith, Emily M.; Lajoie, Bryan R.; Jain, Gaurav; Dekker, Job

2016-01-01

Three-dimensional genome structure plays an important role in gene regulation. Globally, chromosomes are organized into active and inactive compartments while, at the gene level, looping interactions connect promoters to regulatory elements. Topologically associating domains (TADs), typically several hundred kilobases in size, form an intermediate level of organization. Major questions include how TADs are formed and how they are related to looping interactions between genes and regulatory elements. Here we performed a focused 5C analysis of a 2.8 Mb chromosome 7 region surrounding CFTR in a panel of cell types. We find that the same TAD boundaries are present in all cell types, indicating that TADs represent a universal chromosome architecture. Furthermore, we find that these TAD boundaries are present irrespective of the expression and looping of genes located between them. In contrast, looping interactions between promoters and regulatory elements are cell-type specific and occur mostly within TADs. This is exemplified by the CFTR promoter that in different cell types interacts with distinct sets of distal cell-type-specific regulatory elements that are all located within the same TAD. Finally, we find that long-range associations between loci located in different TADs are also detected, but these display much lower interaction frequencies than looping interactions within TADs. Interestingly, interactions between TADs are also highly cell-type-specific and often involve loci clustered around TAD boundaries. These data point to key roles of invariant TAD boundaries in constraining as well as mediating cell-type-specific long-range interactions and gene regulation. PMID:26748519

Limitless Analytic Elements

NASA Astrophysics Data System (ADS)

Strack, O. D. L.

2018-02-01

We present equations for new limitless analytic line elements. These elements possess a virtually unlimited number of degrees of freedom. We apply these new limitless analytic elements to head-specified boundaries and to problems with inhomogeneities in hydraulic conductivity. Applications of these new analytic elements to practical problems involving head-specified boundaries require the solution of a very large number of equations. To make the new elements useful in practice, an efficient iterative scheme is required. We present an improved version of the scheme presented by Bandilla et al. (2007), based on the application of Cauchy integrals. The limitless analytic elements are useful when modeling strings of elements, rivers for example, where local conditions are difficult to model, e.g., when a well is close to a river. The solution of such problems is facilitated by increasing the order of the elements to obtain a good solution. This makes it unnecessary to resort to dividing the element in question into many smaller elements to obtain a satisfactory solution.

Wake Instabilities Behind Discrete Roughness Elements in High Speed Boundary Layers

NASA Technical Reports Server (NTRS)

Choudhari, Meelan; Li, Fei; Chang, Chau-Lyan; Norris, Andrew; Edwards, Jack

2013-01-01

Computations are performed to study the flow past an isolated, spanwise symmetric roughness element in zero pressure gradient boundary layers at Mach 3.5 and 5.9, with an emphasis on roughness heights of less than 55 percent of the local boundary layer thickness. The Mach 5.9 cases include flow conditions that are relevant to both ground facility experiments and high altitude flight ("cold wall" case). Regardless of the Mach number, the mean flow distortion due to the roughness element is characterized by long-lived streamwise streaks in the roughness wake, which can support instability modes that did not exist in the absence of the roughness element. The higher Mach number cases reveal a variety of instability mode shapes with velocity fluctuations concentrated in different localized regions of high base flow shear. The high shear regions vary from the top of a mushroom shaped structure characterizing the centerline streak to regions that are concentrated on the sides of the mushroom. Unlike the Mach 3.5 case with nearly same values of scaled roughness height k/delta and roughness height Reynolds number Re(sub kk), the odd wake modes in both Mach 5.9 cases are significantly more unstable than the even modes of instability. Additional computations for a Mach 3.5 boundary layer indicate that the presence of a roughness element can also enhance the amplification of first mode instabilities incident from upstream. Interactions between multiple roughness elements aligned along the flow direction are also explored.

Form drag in rivers due to small-scale natural topographic features: 1. Regular sequences

USGS Publications Warehouse

Kean, J.W.; Smith, J.D.

2006-01-01

Small-scale topographic features are commonly found on the boundaries of natural rivers, streams, and floodplains. A simple method for determining the form drag on these features is presented, and the results of this model are compared to laboratory measurements. The roughness elements are modeled as Gaussian-shaped features defined in terms of three parameters: a protrusion height, H; a streamwise length scale, ??; and a spacing between crests, ??. This shape is shown to be a good approximation to a wide variety of natural topographic bank features. The form drag on an individual roughness element embedded in a series of identical elements is determined using the drag coefficient of the individual element and a reference velocity that includes the effects of roughness elements further upstream. In addition to calculating the drag on each element, the model determines the spatially averaged total stress, skin friction stress, and roughness height of the boundary. The effects of bank roughness on patterns of velocity and boundary shear stress are determined by combining the form drag model with a channel flow model. The combined model shows that drag on small-scale topographic features substantially alters the near-bank flow field. These methods can be used to improve predictions of flow resistance in rivers and to form the basis for fully predictive (no empirically adjusted parameters) channel flow models. They also provide a foundation for calculating the near-bank boundary shear stress fields necessary for determining rates of sediment transport and lateral erosion.

Numerical investigation of nonlinear fluid-structure interaction dynamic behaviors under a general Immersed Boundary-Lattice Boltzmann-Finite Element method

NASA Astrophysics Data System (ADS)

Gong, Chun-Lin; Fang, Zhe; Chen, Gang

A numerical approach based on the immersed boundary (IB), lattice Boltzmann and nonlinear finite element method (FEM) is proposed to simulate hydrodynamic interactions of very flexible objects. In the present simulation framework, the motion of fluid is obtained by solving the discrete lattice Boltzmann equations on Eulerian grid, the behaviors of flexible objects are calculated through nonlinear dynamic finite element method, and the interactive forces between them are implicitly obtained using velocity correction IB method which satisfies the no-slip conditions well at the boundary points. The efficiency and accuracy of the proposed Immersed Boundary-Lattice Boltzmann-Finite Element method is first validated by a fluid-structure interaction (F-SI) benchmark case, in which a flexible filament flaps behind a cylinder in channel flow, then the nonlinear vibration mechanism of the cylinder-filament system is investigated by altering the Reynolds number of flow and the material properties of filament. The interactions between two tandem and side-by-side identical objects in a uniform flow are also investigated, and the in-phase and out-of-phase flapping behaviors are captured by the proposed method.

An optimal FFT-based anisotropic power spectrum estimator

NASA Astrophysics Data System (ADS)

Hand, Nick; Li, Yin; Slepian, Zachary; Seljak, Uroš

2017-07-01

Measurements of line-of-sight dependent clustering via the galaxy power spectrum's multipole moments constitute a powerful tool for testing theoretical models in large-scale structure. Recent work shows that this measurement, including a moving line-of-sight, can be accelerated using Fast Fourier Transforms (FFTs) by decomposing the Legendre polynomials into products of Cartesian vectors. Here, we present a faster, optimal means of using FFTs for this measurement. We avoid redundancy present in the Cartesian decomposition by using a spherical harmonic decomposition of the Legendre polynomials. With this method, a given multipole of order l requires only 2l+1 FFTs rather than the (l+1)(l+2)/2 FFTs of the Cartesian approach. For the hexadecapole (l = 4), this translates to 40% fewer FFTs, with increased savings for higher l. The reduction in wall-clock time enables the calculation of finely-binned wedges in P(k,μ), obtained by computing multipoles up to a large lmax and combining them. This transformation has a number of advantages. We demonstrate that by using non-uniform bins in μ, we can isolate plane-of-sky (angular) systematics to a narrow bin at 0μ simeq while eliminating the contamination from all other bins. We also show that the covariance matrix of clustering wedges binned uniformly in μ becomes ill-conditioned when combining multipoles up to large values of lmax, but that the problem can be avoided with non-uniform binning. As an example, we present results using lmax=16, for which our procedure requires a factor of 3.4 fewer FFTs than the Cartesian method, while removing the first μ bin leads only to a 7% increase in statistical error on f σ8, as compared to a 54% increase with lmax=4.

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.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hand, Nick; Seljak, Uroš; Li, Yin

Measurements of line-of-sight dependent clustering via the galaxy power spectrum's multipole moments constitute a powerful tool for testing theoretical models in large-scale structure. Recent work shows that this measurement, including a moving line-of-sight, can be accelerated using Fast Fourier Transforms (FFTs) by decomposing the Legendre polynomials into products of Cartesian vectors. Here, we present a faster, optimal means of using FFTs for this measurement. We avoid redundancy present in the Cartesian decomposition by using a spherical harmonic decomposition of the Legendre polynomials. With this method, a given multipole of order ℓ requires only 2ℓ+1 FFTs rather than the (ℓ+1)(ℓ+2)/2 FFTsmore » of the Cartesian approach. For the hexadecapole (ℓ = 4), this translates to 40% fewer FFTs, with increased savings for higher ℓ. The reduction in wall-clock time enables the calculation of finely-binned wedges in P ( k ,μ), obtained by computing multipoles up to a large ℓ{sub max} and combining them. This transformation has a number of advantages. We demonstrate that by using non-uniform bins in μ, we can isolate plane-of-sky (angular) systematics to a narrow bin at 0μ ≅ while eliminating the contamination from all other bins. We also show that the covariance matrix of clustering wedges binned uniformly in μ becomes ill-conditioned when combining multipoles up to large values of ℓ{sub max}, but that the problem can be avoided with non-uniform binning. As an example, we present results using ℓ{sub max}=16, for which our procedure requires a factor of 3.4 fewer FFTs than the Cartesian method, while removing the first μ bin leads only to a 7% increase in statistical error on f σ{sub 8}, as compared to a 54% increase with ℓ{sub max}=4.« less

Evolution of the Carter constant for inspirals into a black hole: Effect of the black hole quadrupole

DOE Office of Scientific and Technical Information (OSTI.GOV)

Flanagan, Eanna E.; Laboratory for Elementary Particle Physics, Cornell University, Ithaca, New York 14853; Hinderer, Tanja

2007-06-15

We analyze the effect of gravitational radiation reaction on generic orbits around a body with an axisymmetric mass quadrupole moment Q to linear order in Q, to the leading post-Newtonian order, and to linear order in the mass ratio. This system admits three constants of the motion in absence of radiation reaction: energy, angular momentum along the symmetry axis, and a third constant analogous to the Carter constant. We compute instantaneous and time-averaged rates of change of these three constants. For a point particle orbiting a black hole, Ryan has computed the leading order evolution of the orbit's Carter constant,more » which is linear in the spin. Our result, when combined with an interaction quadratic in the spin (the coupling of the black hole's spin to its own radiation reaction field), gives the next to leading order evolution. The effect of the quadrupole, like that of the linear spin term, is to circularize eccentric orbits and to drive the orbital plane towards antialignment with the symmetry axis. In addition we consider a system of two point masses where one body has a single mass multipole or current multipole of order l. To linear order in the mass ratio, to linear order in the multipole, and to the leading post-Newtonian order, we show that there does not exist an analog of the Carter constant for such a system (except for the cases of an l=1 current moment and an l=2 mass moment). Thus, the existence of the Carter constant in Kerr depends on interaction effects between the different multipoles. With mild additional assumptions, this result falsifies the conjecture that all vacuum, axisymmetric spacetimes possess a third constant of the motion for geodesic motion.« less

Application of the Finite Element Method to Rotary Wing Aeroelasticity

NASA Technical Reports Server (NTRS)

Straub, F. K.; Friedmann, P. P.

1982-01-01

A finite element method for the spatial discretization of the dynamic equations of equilibrium governing rotary-wing aeroelastic problems is presented. Formulation of the finite element equations is based on weighted Galerkin residuals. This Galerkin finite element method reduces algebraic manipulative labor significantly, when compared to the application of the global Galerkin method in similar problems. The coupled flap-lag aeroelastic stability boundaries of hingeless helicopter rotor blades in hover are calculated. The linearized dynamic equations are reduced to the standard eigenvalue problem from which the aeroelastic stability boundaries are obtained. The convergence properties of the Galerkin finite element method are studied numerically by refining the discretization process. Results indicate that four or five elements suffice to capture the dynamics of the blade with the same accuracy as the global Galerkin method.

A spectral mimetic least-squares method for the Stokes equations with no-slip boundary condition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerritsma, Marc; Bochev, Pavel

Formulation of locally conservative least-squares finite element methods (LSFEMs) for the Stokes equations with the no-slip boundary condition has been a long standing problem. Existing LSFEMs that yield exactly divergence free velocities require non-standard boundary conditions (Bochev and Gunzburger, 2009 [3]), while methods that admit the no-slip condition satisfy the incompressibility equation only approximately (Bochev and Gunzburger, 2009 [4, Chapter 7]). Here we address this problem by proving a new non-standard stability bound for the velocity–vorticity–pressure Stokes system augmented with a no-slip boundary condition. This bound gives rise to a norm-equivalent least-squares functional in which the velocity can be approximatedmore » by div-conforming finite element spaces, thereby enabling a locally-conservative approximations of this variable. Here, we also provide a practical realization of the new LSFEM using high-order spectral mimetic finite element spaces (Kreeft et al., 2011) and report several numerical tests, which confirm its mimetic properties.« less

Linear theory of boundary effects in open wind tunnels with finite jet lengths

NASA Technical Reports Server (NTRS)

Katzoff, S; Gardner, Clifford S; Diesendruck, Leo; Eisenstadt, Bertram J

1950-01-01

In the first part, the boundary conditions for an open wind tunnel (incompressible flow) are examined with special reference to the effects of the closed entrance and exit sections. Basic conditions are that the velocity must be continuous at the entrance lip and that the velocities in the upstream and downstream closed portions must be equal. In the second part, solutions are derived for four types of two-dimensional open tunnels, including one in which the pressures on the two free surfaces are not equal. Numerical results are given for every case. In general, if the lifting element is more than half the tunnel height from the inlet, the boundary effect at the lifting element is the same as for an infinitely long open tunnel. In the third part, a general method is given for calculating the boundary effect in an open circular wind tunnel of finite jet length. Numerical results are given for a lifting element concentrate at a point on the axis.

The dual boundary element formulation for elastoplastic fracture mechanics

NASA Astrophysics Data System (ADS)

Leitao, V.; Aliabadi, M. H.; Rooke, D. P.

1993-08-01

The extension of the dual boundary element method (DBEM) to the analysis of elastoplastic fracture mechanics (EPFM) problems is presented. The dual equations of the method are the displacement and the traction boundary integral equations. When the displacement equation is applied to one of the crack surfaces and the traction equation on the other, general mixed-mode crack problems can be solved with a single-region formulation. In order to avoid collocation at crack tips, crack kinks, and crack-edge corners, both crack surfaces are discretized with discontinuous quadratic boundary elements. The elastoplastic behavior is modeled through the use of an approximation for the plastic component of the strain tensor on the region expected to yield. This region is discretized with internal quadratic, quadrilateral, and/or triangular cells. A center-cracked plate and a slant edge-cracked plate subjected to tensile load are analyzed and the results are compared with others available in the literature. J-type integrals are calculated.

A spectral mimetic least-squares method for the Stokes equations with no-slip boundary condition

DOE PAGES

Gerritsma, Marc; Bochev, Pavel

2016-03-22

Formulation of locally conservative least-squares finite element methods (LSFEMs) for the Stokes equations with the no-slip boundary condition has been a long standing problem. Existing LSFEMs that yield exactly divergence free velocities require non-standard boundary conditions (Bochev and Gunzburger, 2009 [3]), while methods that admit the no-slip condition satisfy the incompressibility equation only approximately (Bochev and Gunzburger, 2009 [4, Chapter 7]). Here we address this problem by proving a new non-standard stability bound for the velocity–vorticity–pressure Stokes system augmented with a no-slip boundary condition. This bound gives rise to a norm-equivalent least-squares functional in which the velocity can be approximatedmore » by div-conforming finite element spaces, thereby enabling a locally-conservative approximations of this variable. Here, we also provide a practical realization of the new LSFEM using high-order spectral mimetic finite element spaces (Kreeft et al., 2011) and report several numerical tests, which confirm its mimetic properties.« less

Convergence of topological domain boundaries, insulators, and polytene interbands revealed by high-resolution mapping of chromatin contacts in the early Drosophila melanogaster embryo

PubMed Central

Stadler, Michael R; Haines, Jenna E

2017-01-01

High-throughput assays of three-dimensional interactions of chromosomes have shed considerable light on the structure of animal chromatin. Despite this progress, the precise physical nature of observed structures and the forces that govern their establishment remain poorly understood. Here we present high resolution Hi-C data from early Drosophila embryos. We demonstrate that boundaries between topological domains of various sizes map to DNA elements that resemble classical insulator elements: short genomic regions sensitive to DNase digestion that are strongly bound by known insulator proteins and are frequently located between divergent promoters. Further, we show a striking correspondence between these elements and the locations of mapped polytene interband regions. We believe it is likely this relationship between insulators, topological boundaries, and polytene interbands extends across the genome, and we therefore propose a model in which decompaction of boundary-insulator-interband regions drives the organization of interphase chromosomes by creating stable physical separation between adjacent domains. PMID:29148971

An arbitrary boundary with ghost particles incorporated in coupled FEM-SPH model for FSI problems

NASA Astrophysics Data System (ADS)

Long, Ting; Hu, Dean; Wan, Detao; Zhuang, Chen; Yang, Gang

2017-12-01

It is important to treat the arbitrary boundary of Fluid-Structure Interaction (FSI) problems in computational mechanics. In order to ensure complete support condition and restore the first-order consistency near the boundary of Smoothed Particle Hydrodynamics (SPH) method for coupling Finite Element Method (FEM) with SPH model, a new ghost particle method is proposed by dividing the interceptive area of kernel support domain into subareas corresponding to boundary segments of structure. The ghost particles are produced automatically for every fluid particle at each time step, and the properties of ghost particles, such as density, mass and velocity, are defined by using the subareas to satisfy the boundary condition. In the coupled FEM-SPH model, the normal and shear forces from a boundary segment of structure to a fluid particle are calculated through the corresponding ghost particles, and its opposite forces are exerted on the corresponding boundary segment, then the momentum of the present method is conservation and there is no matching requirements between the size of elements and the size of particles. The performance of the present method is discussed and validated by several FSI problems with complex geometry boundary and moving boundary.

Coupled NASTRAN/boundary element formulation for acoustic scattering

NASA Technical Reports Server (NTRS)

Everstine, Gordon C.; Henderson, Francis M.; Schuetz, Luise S.

1987-01-01

A coupled finite element/boundary element capability is described for calculating the sound pressure field scattered by an arbitrary submerged 3-D elastic structure. Structural and fluid impedances are calculated with no approximation other than discretization. The surface fluid pressures and normal velocities are first calculated by coupling a NASTRAN finite element model of the structure with a discretized form of the Helmholtz surface integral equation for the exterior field. Far field pressures are then evaluated from the surface solution using the Helmholtz exterior integral equation. The overall approach is illustrated and validated using a known analytic solution for scattering from submerged spherical shells.

Atomistic modeling of grain boundary behavior under shear conditions in magnesium and magnesium-based binary alloys

NASA Astrophysics Data System (ADS)

Nahhas, M. K.; Groh, S.

2018-02-01

In this study, the structure, the energetic, and the strength of a { 10 1 bar 1 } < 11 2 bar 0 > symmetric tilt grain boundary in magnesium and magnesium binary alloys were analyzed in the framework of (semi-)empirical potentials. Following a systematic investigation of the transferability and accuracy of the interatomic potentials, atomistic calculations of the grain boundary energy, the grain boundary sliding energy, and the grain boundary strength were performed in pure magnesium and in binary MgX alloys (X = Al, Ca, Gd, Li, Sn, Y, Ag, Nd, and Pb). The data gained in this study were analyzed to identify the most critical material parameters controlling the strength of the grain boundary, and their consequence on atomic shuffling motions occurring at the grain boundary. From the methodology perspective, the role of in-plane and out-of plane relaxation on the grain boundary sliding energy curves was investigated. In pure magnesium, the results showed that in-plane relaxation is critical in activating b2{ 10 1 bar 1 } twinning dislocation resulting in grain boundary migration. In the alloy systems, however, grain boundary migration was disabled as a consequence of the pinning of the grain boundary by segregated elements. Finally, while the grain boundary energy, the shape of the grain boundary sliding energy curves, and the grain boundary sliding energy are critical parameters controlling the grain boundary strength in pure magnesium, only the grain boundary energy and the segregation energy of the alloying elements at the grain boundary were identified as critical material parameters in the alloys system.

A refined mixed shear flexible finite element for the nonlinear analysis of laminated plates

NASA Technical Reports Server (NTRS)

Putcha, N. S.; Reddy, J. N.

1986-01-01

The present study is concerned with the development of a mixed shear flexible finite element with relaxed continuity for the geometrically linear and nonlinear analysis of laminated anisotropic plates. The formulation of the element is based on a refined higher-order theory. This theory satisfies the zero transverse shear stress boundary conditions on the top and bottom faces of the plate. Shear correction coefficients are not needed. The developed element consists of 11 degrees-of-freedom per node, taking into account three displacements, two rotations, and six moment resultants. An evaluation of the element is conducted with respect to the accuracy obtained in the bending of laminated anistropic rectangular plates with different lamination schemes, loadings, and boundary conditions.

Reflection K-matrices for a nineteen vertex model with Uq [ osp (2 | 2) (2) ] symmetry

NASA Astrophysics Data System (ADS)

Vieira, R. S.; Lima Santos, A.

2017-09-01

We derive the solutions of the boundary Yang-Baxter equation associated with a supersymmetric nineteen vertex model constructed from the three-dimensional representation of the twisted quantum affine Lie superalgebra Uq [ osp (2 | 2) (2) ]. We found three classes of solutions. The type I solution is characterized by three boundary free-parameters and all elements of the corresponding reflection K-matrix are different from zero. In the type II solution, the reflection K-matrix is even (every element of the K-matrix with an odd parity is null) and it has only one boundary free-parameter. Finally, the type III solution corresponds to a diagonal reflection K-matrix with two boundary free-parameters.

A QR accelerated volume-to-surface boundary condition for finite element solution of eddy current problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

White, D; Fasenfest, B; Rieben, R

2006-09-08

We are concerned with the solution of time-dependent electromagnetic eddy current problems using a finite element formulation on three-dimensional unstructured meshes. We allow for multiple conducting regions, and our goal is to develop an efficient computational method that does not require a computational mesh of the air/vacuum regions. This requires a sophisticated global boundary condition specifying the total fields on the conductor boundaries. We propose a Biot-Savart law based volume-to-surface boundary condition to meet this requirement. This Biot-Savart approach is demonstrated to be very accurate. In addition, this approach can be accelerated via a low-rank QR approximation of the discretizedmore » Biot-Savart law.« less

Solving transient acoustic boundary value problems with equivalent sources using a lumped parameter approach.

PubMed

Fahnline, John B

2016-12-01

An equivalent source method is developed for solving transient acoustic boundary value problems. The method assumes the boundary surface is discretized in terms of triangular or quadrilateral elements and that the solution is represented using the acoustic fields of discrete sources placed at the element centers. Also, the boundary condition is assumed to be specified for the normal component of the surface velocity as a function of time, and the source amplitudes are determined to match the known elemental volume velocity vector at a series of discrete time steps. Equations are given for marching-on-in-time schemes to solve for the source amplitudes at each time step for simple, dipole, and tripole source formulations. Several example problems are solved to illustrate the results and to validate the formulations, including problems with closed boundary surfaces where long-time numerical instabilities typically occur. A simple relationship between the simple and dipole source amplitudes in the tripole source formulation is derived so that the source radiates primarily in the direction of the outward surface normal. The tripole source formulation is shown to eliminate interior acoustic resonances and long-time numerical instabilities.

Interface segregation behavior in thermal aged austenitic precipitation strengthened stainless steel.

PubMed

Li, Hui; Song, Hui; Liu, Wenqing; Xia, Shuang; Zhou, Bangxin; Su, Cheng; Ding, Wenyan

2015-12-01

The segregation of various elements at grain boundaries, precipitate/matrix interfaces were analyzed using atom probe tomography in an austenitic precipitation strengthened stainless steel aged at 750 °C for different time. Segregation of P, B and C at all types of interfaces in all the specimens were observed. However, Si segregated at all types of interfaces only in the specimen aged for 16 h. Enrichment of Ti at grain boundaries was evident in the specimen aged for 16 h, while Ti did not segregate at other interfaces. Mo varied considerably among interface types, e.g. from segregated at grain boundaries in the specimens after all the aging time to never segregate at γ'/γ phase interfaces. Cr co-segregated with C at grain boundaries, although carbides still did not nucleate at grain boundaries yet. Despite segregation tendency variations in different interface types, the segregation tendency evolution variation of different elements depending aging time were analyzed among all types of interfaces. Based on the experimental results, the enrichment factors, Gibbs interface excess and segregation free energies of segregated elements were calculated and discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

Study of magnetic field distribution in anisotropic single twin-boundary magnetic shape memory (MSM) element in actuators

NASA Astrophysics Data System (ADS)

Gabdullin, N.; Khan, S. H.

2017-10-01

Magnetic shape memory effect exhibited by certain alloys at room temperature is known for almost 20 years. The most studied MSM alloys are Ni-Mn-Ga alloys which exhibit up to 12% magnetic field-induced strain (change in shape) depending on microstructure. A multibillion cycle operation without malfunction along with their “smart” properties make them very promising for application in electromagnetic (EM) actuators and sensors. However, considerable twinning stress of MSM crystals resulting in magneto-mechanical hysteresis decreases the efficiency and output force of MSM actuators. Whereas twinning stress of conventional MSM crystals has been significantly decreased over the years, novel crystals with Type II twin boundaries (TBs) possess even lower twinning stress. Unfortunately, the microstructure of MSM crystals with very low twinning stress tends to be unstable leading to their rapid crack growth. Whilst this phenomenon has been studied experimentally, the magnetic field distribution in anisotropic single twin-boundary MSM elements has not been considered yet. This paper analyses the magnetic field distribution in two-variant single twin-boundary MSM elements and discusses its effects on magnetic field-induced stress acting on the twin boundary.

Three-dimensional piezoelectric boundary elements

NASA Astrophysics Data System (ADS)

Hill, Lisa Renee

The strong coupling between mechanical and electrical fields in piezoelectric ceramics makes them appropriate for use as actuation devices; as a result, they are an important part of the emerging technologies of smart materials and structures. These piezoceramics are very brittle and susceptible to fracture, especially under the severe loading conditions which may occur in service. A significant portion of the applications under investigation involve dynamic loading conditions. Once a crack is initiated in the piezoelectric medium, the mechanical and electrical fields can act to drive the crack growth. Failure of the actuator can result from a catastrophic fracture event or from the cumulative effects of cyclic fatigue. The presence of these cracks, or other types of material defects, alter the mechanical and electrical fields inside the body. Specifically, concentrations of stress and electric field are present near a flaw and can lead to material yielding or localized depoling, which in turn can affect the sensor/actuator performance or cause failure. Understanding these effects is critical to the success of these smart structures. The complex coupling behavior and the anisotropy of the material makes the use of numerical methods necessary for all but the simplest problems. To this end, a three-dimensional boundary element method program is developed to evaluate the effect of flaws on these piezoelectric materials. The program is based on the linear governing equations of piezoelectricity and relies on a numerically evaluated Green's function for solution. The boundary element method was selected as the evaluation tool due to its ability to model the interior domain exactly. Thus, for piezoelectric materials the coupling between mechanical and electrical fields is not approximated inside the body. Holes in infinite and finite piezoceramics are investigated, with the localized stresses and electric fields clearly developed. The accuracy of the piezoelectric boundary element method is demonstrated with two problems: a two-dimensional circular void and a three-dimensional spherical cavity, both inside infinite solids. Application of the program to a finite body with a centered, spherical void illustrates the complex nature of the mechanical and electrical coupling. Mode I fracture is also examined, combining the linear boundary element solution with the modified crack closure integral to determine strain energy release rates. Experimental research has shown that the strain, rather than the total, energy release rate is a better predictor of crack growth in piezoelectric materials. Solutions for a two-dimensional slit-like crack and for three-dimensional penny and elliptical cracks are presented. These solutions are developed using the insulated crack face electrical boundary condition. Although this boundary condition is used by most researchers, recent discussion indicates that it may not be an accurate model for the slender crack geometry. The boundary element method is used with the penny crack problem to investigate the effect of different electrical boundary conditions on the strain energy release rate. Use of a conductive crack face boundary condition, rather than an insulated one, acts to increase the strain energy release rate for the penny crack. These conductive strain energies are closer to the values determined using a permeable electrical boundary condition than to the original conductive boundary condition ones. It is shown that conclusions about structural integrity are strongly dependent on the choice of boundary conditions.

Ecological quality boundary-setting procedures: the Gulf of Riga case study.

PubMed

Aigars, Juris; Müller-Karulis, Bärbel; Martin, Georg; Jermakovs, Vadims

2008-03-01

Two approaches for setting ecological class boundaries, response curves and a simplified mathematical boundary-setting protocol, were tested for coastal, transitional and open waters in the Gulf of Riga, Baltic Sea. The simplified mathematical boundary-setting protocol defines acceptable ecological status based on expert judgment by a uniform relative deviation from reference conditions. In contrast, response curves derive class boundary definitions from observed changes in biological quality elements along environmental pressure gradients for class boundary definitions. Identification of relevant environmental pressures for the construction of response curves was based on a conceptual model of eutrophication in the Gulf of Riga. Response curves were successfully established for summer chlorophyll a and transparency, as well as for macrozoobenthos abundance in the Central Gulf, macrozoobenthos biotic coefficient in the Southern Gulf, and maximum depth of phytobenthos in the Northern Gulf. In the Gulf of Riga response curves almost always permitted a larger deviation from reference conditions than the 50% deviation applied for the simplified mathematical boundary-setting protocol. The case study clearly demonstrated that class boundary definitions should take into account the sensitivity of the target water body. Also, the class boundaries for different ecological quality elements were internally more consistent than those derived by the simplified mathematical boundary-setting protocol.

Delay of Transition Using Forced Damping

NASA Technical Reports Server (NTRS)

Exton, Reginald J.

2014-01-01

Several experiments which have reported a delay of transition are analyzed in terms of the frequencies of the induced disturbances generated by different flow control elements. Two of the experiments employed passive stabilizers in the boundary layer, one leading-edge bluntness, and one employed an active spark discharge in the boundary layer. It is found that the frequencies generated by the various elements lie in the damping region of the associated stability curve. It is concluded that the creation of strong disturbances in the damping region stabilizes the boundary-layer and delays the transition from laminar to turbulent flow.

Geometry and solid angle corrections for accurate measurement of multipole and parity mixing ratios using nuclear orientation

NASA Astrophysics Data System (ADS)

Roccia, S.; Gaulard, C.; Étilé, A.; Chakma, R.

2017-07-01

In the context of nuclear orientation, we propose a new method to correct the multipole mixing ratios for asymmetries in the geometry of the setup but also in the detection system. This method is also robust against temperature fluctuations, beam intensity fluctuations and uncertainties in the nuclear structure of the nuclei. Additionally, this method provides a natural way to combine data from different detectors and make good use of all available statistics. We could use this method to demonstrate the accuracy that can be reached with the PolarEx setup now installed at the ALTO facility.

Method and apparatus for efficient photodetachment and purification of negative ion beams

DOEpatents

Beene, James R [Oak Ridge, TN; Liu, Yuan [Knoxville, TN; Havener, Charles C [Knoxville, TN

2008-02-26

Methods and apparatus are described for efficient photodetachment and purification of negative ion beams. A method of purifying an ion beam includes: inputting the ion beam into a gas-filled multipole ion guide, the ion beam including a plurality of ions; increasing a laser-ion interaction time by collisional cooling the plurality of ions using the gas-filled multipole ion guide, the plurality of ions including at least one contaminant; and suppressing the at least one contaminant by selectively removing the at least one contaminant from the ion beam by electron photodetaching at least a portion of the at least one contaminant using a laser beam.

Short-time self-diffusion coefficient of a particle in a colloidal suspension bounded by a microchannel: Virial expansions and simulation

NASA Astrophysics Data System (ADS)

Kȩdzierski, Marcin; Wajnryb, Eligiusz

2011-10-01

Self-diffusion of colloidal particles confined to a cylindrical microchannel is considered theoretically and numerically. Virial expansion of the self-diffusion coefficient is performed. Two-body and three-body hydrodynamic interactions are evaluated with high precision using the multipole method. The multipole expansion algorithm is also used to perform numerical simulations of the self-diffusion coefficient, valid for all possible particle packing fractions. Comparison with earlier results shows that the widely used method of reflections is insufficient for calculations of hydrodynamic interactions even for small packing fractions and small particles radii, contrary to the prevalent opinion.

Solutions of large-scale electromagnetics problems involving dielectric objects with the parallel multilevel fast multipole algorithm.

PubMed

Ergül, Özgür

2011-11-01

Fast and accurate solutions of large-scale electromagnetics problems involving homogeneous dielectric objects are considered. Problems are formulated with the electric and magnetic current combined-field integral equation and discretized with the Rao-Wilton-Glisson functions. Solutions are performed iteratively by using the multilevel fast multipole algorithm (MLFMA). For the solution of large-scale problems discretized with millions of unknowns, MLFMA is parallelized on distributed-memory architectures using a rigorous technique, namely, the hierarchical partitioning strategy. Efficiency and accuracy of the developed implementation are demonstrated on very large problems involving as many as 100 million unknowns.

Multipolar electromagnetic fields around neutron stars: general-relativistic vacuum solutions

NASA Astrophysics Data System (ADS)

Pétri, J.

2017-12-01

Magnetic fields inside and around neutron stars are at the heart of pulsar magnetospheric activity. Strong magnetic fields are responsible for quantum effects, an essential ingredient to produce leptonic pairs and the subsequent broad-band radiation. The variety of electromagnetic field topologies could lead to the observed diversity of neutron star classes. Thus, it is important to include multipolar components to a presumably dominant dipolar magnetic field. Exact analytical solutions for these multipoles in Newtonian gravity have been computed in recent literature. However, flat space-time is not adequate to describe physics in the immediate surroundings of neutron stars. We generalize the multipole expressions to the strong gravity regime by using a slowly rotating metric approximation such as the one expected around neutron stars. Approximate formulae for the electromagnetic field including frame dragging are computed from which we estimate the Poynting flux and the braking index. Corrections to leading order in compactness and spin parameter are presented. As far as spin-down luminosity is concerned, it is shown that frame dragging remains irrelevant. For high-order multipoles starting from the quadrupole, the electric part can radiate more efficiently than the magnetic part. Both analytical and numerical tools are employed.

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. Copyright © 2014 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Negative running of the spectral index, hemispherical asymmetry and the consistency of Planck with large r

DOE Office of Scientific and Technical Information (OSTI.GOV)

McDonald, John, E-mail: j.mcdonald@lancaster.ac.uk

Planck favours a negative running of the spectral index, with the likelihood being dominated by low multipoles l ∼< 50 and no preference for running at higher l. A negative spectral index is also necessary for the 2- Planck upper bound on the tensor-to-scalar ratio r to be consistent with values significantly larger than 0.1. Planck has also observed a hemispherical asymmetry of the CMB power spectrum, again mostly at low multipoles. Here we consider whether the physics responsible for the hemispherical asymmetry could also account for the negative running of the spectral index and the consistency of Planck with a largemore » value of r. A negative running of the spectral index can be generated if the hemispherical asymmetry is due to a scale- and space-dependent modulation which suppresses the CMB power spectrum at low multipoles. We show that the observed hemispherical asymmetry at low l can be generated while satisfying constraints on the asymmetry at higher l and generating a negative spectral index of the right magnitude to account for the Planck observation and to allow Planck to be consistent with a large value of r.« less

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mohr, Stephan; Masella, Michel; Ratcliff, Laura E.

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then introduce a simple and efficient formalism (which can be written as generalization of other well-known population analyses) to extract, from first principles, electrostatic multipoles for these fragments. The corresponding fragment multipoles can in this way be seen as reliable (pseudo-) observables. By applying our formalism within the code BigDFT, we show that the usage of a minimal set of in-situ optimized basis functions is of utmost importance for having at the same timemore » a proper fragment definition and an accurate description of the electronic structure. With this approach it becomes possible to simplify the modeling of environmental fragments by a set of multipoles, without notable loss of precision in the description of the active quantum mechanical region. Furthermore, this leads to a considerable reduction of the degrees of freedom by an effective coarsegraining approach, eventually also paving the way towards efficient QM/QM and QM/MM methods coupling together different levels of accuracy.« less

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

Quantum crystallographic charge density of urea

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wall, Michael E.

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Quantum crystallographic charge density of urea

DOE PAGES

Wall, Michael E.

2016-06-08

Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

Isotropic C6, C8 and C10 interaction coefficients for CH 4, C 2H 6, C 3H 8, n-C 4H 10 and cyclo- C3H 6

NASA Astrophysics Data System (ADS)

Thomas, Gerald F.; Mulder, Fred; Meath, William J.

1980-12-01

The non-empirical generalized Kirkwood, Unsöld, and the single-Δ Unsöld methods (with double-zeta quality SCF wave-functions) are used to calculate isotropic dispersion (and induction) energy coefficients C2n, with n ⩽ 5, for interactions involving ground state CH 4, C 2H 6, C 3H 8, n-C 4H 10 and cyclo-C 3H 6. Results are also given for the related multipole polarizabilities α l, multipole sums S1/(0) and S1(-1) which are evaluated using sum rules, and the permanent multipole moments. for l = 1 (dipole) to l = 3 (octupole). Estimates of the reliability of the non-empirical methods, for the type of molecules considered, are obtained by a comparison with accurate literature values of α 1S1(-1) and C6. This, and the asymptotic properties of the multipolar expansion of the dispersion energy, the use to discuss recommended representation for the isotropic long range interaction energies through R-10 where R is the intermolecular separation.

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

DOE PAGES

Mohr, Stephan; Masella, Michel; Ratcliff, Laura E.; ...

2017-07-21

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then introduce a simple and efficient formalism (which can be written as generalization of other well-known population analyses) to extract, from first principles, electrostatic multipoles for these fragments. The corresponding fragment multipoles can in this way be seen as reliable (pseudo-) observables. By applying our formalism within the code BigDFT, we show that the usage of a minimal set of in-situ optimized basis functions is of utmost importance for having at the same timemore » a proper fragment definition and an accurate description of the electronic structure. With this approach it becomes possible to simplify the modeling of environmental fragments by a set of multipoles, without notable loss of precision in the description of the active quantum mechanical region. Furthermore, this leads to a considerable reduction of the degrees of freedom by an effective coarsegraining approach, eventually also paving the way towards efficient QM/QM and QM/MM methods coupling together different levels of accuracy.« less

Efficient minimization of multipole electrostatic potentials in torsion space

PubMed Central

Bodmer, Nicholas K.

2018-01-01

The development of models of macromolecular electrostatics capable of delivering improved fidelity to quantum mechanical calculations is an active field of research in computational chemistry. Most molecular force field development takes place in the context of models with full Cartesian coordinate degrees of freedom. Nevertheless, a number of macromolecular modeling programs use a reduced set of conformational variables limited to rotatable bonds. Efficient algorithms for minimizing the energies of macromolecular systems with torsional degrees of freedom have been developed with the assumption that all atom-atom interaction potentials are isotropic. We describe novel modifications to address the anisotropy of higher order multipole terms while retaining the efficiency of these approaches. In addition, we present a treatment for obtaining derivatives of atom-centered tensors with respect to torsional degrees of freedom. We apply these results to enable minimization of the Amoeba multipole electrostatics potential in a system with torsional degrees of freedom, and validate the correctness of the gradients by comparison to finite difference approximations. In the interest of enabling a complete model of electrostatics with implicit treatment of solvent-mediated effects, we also derive expressions for the derivative of solvent accessible surface area with respect to torsional degrees of freedom. PMID:29641557

Determining pseudoscalar meson photoproduction amplitudes from complete experiments

NASA Astrophysics Data System (ADS)

Sandorfi, A. M.; Hoblit, S.; Kamano, H.; Lee, T.-S. H.

2011-05-01

A new generation of complete experiments is focused on a high precision extraction of pseudoscalar meson photoproduction amplitudes. Here, we review the development of the most general analytic form of the cross section, dependent upon the three polarization vectors of the beam, target and recoil baryon, including all single-, double- and triple-polarization terms involving 16 spin-dependent observables. We examine the different conventions that have been used by different authors, and we present expressions that allow the direct numerical calculation of any pseudoscalar meson photoproduction observables with arbitrary spin projections from the Chew-Goldberger-Low-Nambu amplitudes. We use this numerical tool to clarify apparent sign differences that exist in the literature, in particular with the definitions of six double-polarization observables. We also present analytic expressions that determine the recoil baryon polarization, together with examples of their potential use with quasi-4π detectors to deduce observables. As an illustration of the use of the consistent machinery presented in this review, we carry out a multipole analysis of the γp → K+Λ reaction and examine the impact of recently published polarization measurements. When combining data from different experiments, we utilize the Fierz identities to fit a consistent set of scales. In fitting multipoles, we use a combined Monte Carlo sampling of the amplitude space, with gradient minimization, and find a shallow χ2 valley pitted with a very large number of local minima. This results in broad bands of multipole solutions that are experimentally indistinguishable. While these bands have been noticeably narrowed by the inclusion of new polarization measurements, many of the multipoles remain very poorly determined, even in sign, despite the inclusion of data on eight different observables. We have compared multipoles from recent PWA codes with our model-independent solution bands and found that such comparisons provide useful consistency tests which clarify model interpretations. The potential accuracy of amplitudes that could be extracted from measurements of all 16 polarization observables has been studied with mock data using the statistical variations that are expected from ongoing experiments. We conclude that, while a mathematical solution to the problem of determining an amplitude free of ambiguities may require eight observables, as has been pointed out in the literature, experiments with realistically achievable uncertainties will require a significantly larger number.

Three-dimensional Stress Analysis Using the Boundary Element Method

NASA Technical Reports Server (NTRS)

Wilson, R. B.; Banerjee, P. K.

1984-01-01

The boundary element method is to be extended (as part of the NASA Inelastic Analysis Methods program) to the three-dimensional stress analysis of gas turbine engine hot section components. The analytical basis of the method (as developed in elasticity) is outlined, its numerical implementation is summarized, and the approaches to be followed in extending the method to include inelastic material response indicated.

Accurate Solution of Multi-Region Continuum Biomolecule Electrostatic Problems Using the Linearized Poisson-Boltzmann Equation with Curved Boundary Elements

PubMed Central

Altman, Michael D.; Bardhan, Jaydeep P.; White, Jacob K.; Tidor, Bruce

2009-01-01

We present a boundary-element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation. Motivating this implementation is the desire to create a solver capable of precisely describing the geometries and topologies prevalent in continuum models of biological molecules. This implementation is enabled by the synthesis of four technologies developed or implemented specifically for this work. First, molecular and accessible surfaces used to describe dielectric and ion-exclusion boundaries were discretized with curved boundary elements that faithfully reproduce molecular geometries. Second, we avoided explicitly forming the dense BEM matrices and instead solved the linear systems with a preconditioned iterative method (GMRES), using a matrix compression algorithm (FFTSVD) to accelerate matrix-vector multiplication. Third, robust numerical integration methods were employed to accurately evaluate singular and near-singular integrals over the curved boundary elements. Finally, we present a general boundary-integral approach capable of modeling an arbitrary number of embedded homogeneous dielectric regions with differing dielectric constants, possible salt treatment, and point charges. A comparison of the presented BEM implementation and standard finite-difference techniques demonstrates that for certain classes of electrostatic calculations, such as determining absolute electrostatic solvation and rigid-binding free energies, the improved convergence properties of the BEM approach can have a significant impact on computed energetics. We also demonstrate that the improved accuracy offered by the curved-element BEM is important when more sophisticated techniques, such as non-rigid-binding models, are used to compute the relative electrostatic effects of molecular modifications. In addition, we show that electrostatic calculations requiring multiple solves using the same molecular geometry, such as charge optimization or component analysis, can be computed to high accuracy using the presented BEM approach, in compute times comparable to traditional finite-difference methods. PMID:18567005

The Boundary Integral Equation Method for Porous Media Flow

NASA Astrophysics Data System (ADS)

Anderson, Mary P.

Just as groundwater hydrologists are breathing sighs of relief after the exertions of learning the finite element method, a new technique has reared its nodes—the boundary integral equation method (BIEM) or the boundary equation method (BEM), as it is sometimes called. As Liggett and Liu put it in the preface to The Boundary Integral Equation Method for Porous Media Flow, “Lately, the Boundary Integral Equation Method (BIEM) has emerged as a contender in the computation Derby.” In fact, in July 1984, the 6th International Conference on Boundary Element Methods in Engineering will be held aboard the Queen Elizabeth II, en route from Southampton to New York. These conferences are sponsored by the Department of Civil Engineering at Southampton College (UK), whose members are proponents of BIEM. The conferences have featured papers on applications of BIEM to all aspects of engineering, including flow through porous media. Published proceedings are available, as are textbooks on application of BIEM to engineering problems. There is even a 10-minute film on the subject.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frolov, T.; Setyawan, W.; Kurtz, R. J.

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the - surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of high-angle symmetric tilt boundary in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unitmore » model. We use MD simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different GB phases. The new ground state is confirmed by first-principles calculations.Evolutionary grand-canonical search predicts novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum.« less

Radiated Sound Power from a Curved Honeycomb Panel

NASA Technical Reports Server (NTRS)

Robinson, Jay H.; Buehrle, Ralph D.; Klos, Jacob; Grosveld, Ferdinand W.

2003-01-01

The validation of finite element and boundary element model for the vibro-acoustic response of a curved honeycomb core composite aircraft panel is completed. The finite element and boundary element models were previously validated separately. This validation process was hampered significantly by the method in which the panel was installed in the test facility. The fixture used was made primarily of fiberboard and the panel was held in a groove in the fiberboard by a compression fitting made of plastic tubing. The validated model is intended to be used to evaluate noise reduction concepts from both an experimental and analytic basis simultaneously. An initial parametric study of the influence of core thickness on the radiated sound power from this panel, using this numerical model was subsequently conducted. This study was significantly influenced by the presence of strong boundary condition effects but indicated that the radiated sound power from this panel was insensitive to core thickness primarily due to the offsetting effects of added mass and added stiffness in the frequency range investigated.

Finite element flow analysis; Proceedings of the Fourth International Symposium on Finite Element Methods in Flow Problems, Chuo University, Tokyo, Japan, July 26-29, 1982

NASA Astrophysics Data System (ADS)

Kawai, T.

Among the topics discussed are the application of FEM to nonlinear free surface flow, Navier-Stokes shallow water wave equations, incompressible viscous flows and weather prediction, the mathematical analysis and characteristics of FEM, penalty function FEM, convective, viscous, and high Reynolds number FEM analyses, the solution of time-dependent, three-dimensional and incompressible Navier-Stokes equations, turbulent boundary layer flow, FEM modeling of environmental problems over complex terrain, and FEM's application to thermal convection problems and to the flow of polymeric materials in injection molding processes. Also covered are FEMs for compressible flows, including boundary layer flows and transonic flows, hybrid element approaches for wave hydrodynamic loadings, FEM acoustic field analyses, and FEM treatment of free surface flow, shallow water flow, seepage flow, and sediment transport. Boundary element methods and FEM computational technique topics are also discussed. For individual items see A84-25834 to A84-25896

Invariant TAD Boundaries Constrain Cell-Type-Specific Looping Interactions between Promoters and Distal Elements around the CFTR Locus.

PubMed

Smith, Emily M; Lajoie, Bryan R; Jain, Gaurav; Dekker, Job

2016-01-07

Three-dimensional genome structure plays an important role in gene regulation. Globally, chromosomes are organized into active and inactive compartments while, at the gene level, looping interactions connect promoters to regulatory elements. Topologically associating domains (TADs), typically several hundred kilobases in size, form an intermediate level of organization. Major questions include how TADs are formed and how they are related to looping interactions between genes and regulatory elements. Here we performed a focused 5C analysis of a 2.8 Mb chromosome 7 region surrounding CFTR in a panel of cell types. We find that the same TAD boundaries are present in all cell types, indicating that TADs represent a universal chromosome architecture. Furthermore, we find that these TAD boundaries are present irrespective of the expression and looping of genes located between them. In contrast, looping interactions between promoters and regulatory elements are cell-type specific and occur mostly within TADs. This is exemplified by the CFTR promoter that in different cell types interacts with distinct sets of distal cell-type-specific regulatory elements that are all located within the same TAD. Finally, we find that long-range associations between loci located in different TADs are also detected, but these display much lower interaction frequencies than looping interactions within TADs. Interestingly, interactions between TADs are also highly cell-type-specific and often involve loci clustered around TAD boundaries. These data point to key roles of invariant TAD boundaries in constraining as well as mediating cell-type-specific long-range interactions and gene regulation. Copyright © 2016 The American Society of Human Genetics. Published by Elsevier Inc. All rights reserved.

Stability and natural vibration analysis of laminated plates by using a mixed element based on a refined plate theory

NASA Technical Reports Server (NTRS)

Putcha, N. S.; Reddy, J. N.

1986-01-01

A mixed shear flexible finite element, with relaxed continuity, is developed for the geometrically linear and nonlinear analysis of layered anisotropic plates. The element formulation is based on a refined higher order theory which satisfies the zero transverse shear stress boundary conditions on the top and bottom faces of the plate and requires no shear correction coefficients. The mixed finite element developed herein consists of eleven degrees of freedom per node which include three displacements, two rotations and six moment resultants. The element is evaluated for its accuracy in the analysis of the stability and vibration of anisotropic rectangular plates with different lamination schemes and boundary conditions. The mixed finite element described here for the higher order theory gives very accurate results for buckling loads and natural frequencies.

The semi-discrete Galerkin finite element modelling of compressible viscous flow past an airfoil

NASA Technical Reports Server (NTRS)

Meade, Andrew J., Jr.

1992-01-01

A method is developed to solve the two-dimensional, steady, compressible, turbulent boundary-layer equations and is coupled to an existing Euler solver for attached transonic airfoil analysis problems. The boundary-layer formulation utilizes the semi-discrete Galerkin (SDG) method to model the spatial variable normal to the surface with linear finite elements and the time-like variable with finite differences. A Dorodnitsyn transformed system of equations is used to bound the infinite spatial domain thereby permitting the use of a uniform finite element grid which provides high resolution near the wall and automatically follows boundary-layer growth. The second-order accurate Crank-Nicholson scheme is applied along with a linearization method to take advantage of the parabolic nature of the boundary-layer equations and generate a non-iterative marching routine. The SDG code can be applied to any smoothly-connected airfoil shape without modification and can be coupled to any inviscid flow solver. In this analysis, a direct viscous-inviscid interaction is accomplished between the Euler and boundary-layer codes, through the application of a transpiration velocity boundary condition. Results are presented for compressible turbulent flow past NACA 0012 and RAE 2822 airfoils at various freestream Mach numbers, Reynolds numbers, and angles of attack. All results show good agreement with experiment, and the coupled code proved to be a computationally-efficient and accurate airfoil analysis tool.

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.

A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers.

PubMed

Cooper, Christopher D; Bardhan, Jaydeep P; Barba, L A

2014-03-01

The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known apbs finite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the apbs solver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is in the order of 1-2% error, when running on one gpu card (nvidia Tesla C2075), compared with apbs running on six Intel Xeon cpu cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using gpus via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license.

A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

NASA Astrophysics Data System (ADS)

Cooper, Christopher D.; Bardhan, Jaydeep P.; Barba, L. A.

2014-03-01

The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the added difficulty of treating multiple boundary surfaces. This has hindered meaningful comparisons with volume-based methods, and the effects on accuracy of including these features has remained unknown. This work presents a solver called PyGBe that uses a boundary-element formulation and can handle multiple interacting surfaces. It was used to study the effects of solvent-filled cavities and Stern layers on the accuracy of calculating solvation energy and binding energy of proteins, using the well-known APBS finite-difference code for comparison. The results suggest that if required accuracy for an application allows errors larger than about 2% in solvation energy, then the simpler, single-surface model can be used. When calculating binding energies, the need for a multi-surface model is problem-dependent, becoming more critical when ligand and receptor are of comparable size. Comparing with the APBS solver, the boundary-element solver is faster when the accuracy requirements are higher. The cross-over point for the PyGBe code is on the order of 1-2% error, when running on one GPU card (NVIDIA Tesla C2075), compared with APBS running on six Intel Xeon CPU cores. PyGBe achieves algorithmic acceleration of the boundary element method using a treecode, and hardware acceleration using GPUs via PyCuda from a user-visible code that is all Python. The code is open-source under MIT license.

Electrodiffusion: a continuum modeling framework for biomolecular systems with realistic spatiotemporal resolution.

PubMed

Lu, Benzhuo; Zhou, Y C; Huber, Gary A; Bond, Stephen D; Holst, Michael J; McCammon, J Andrew

2007-10-07

A computational framework is presented for the continuum modeling of cellular biomolecular diffusion influenced by electrostatic driving forces. This framework is developed from a combination of state-of-the-art numerical methods, geometric meshing, and computer visualization tools. In particular, a hybrid of (adaptive) finite element and boundary element methods is adopted to solve the Smoluchowski equation (SE), the Poisson equation (PE), and the Poisson-Nernst-Planck equation (PNPE) in order to describe electrodiffusion processes. The finite element method is used because of its flexibility in modeling irregular geometries and complex boundary conditions. The boundary element method is used due to the convenience of treating the singularities in the source charge distribution and its accurate solution to electrostatic problems on molecular boundaries. Nonsteady-state diffusion can be studied using this framework, with the electric field computed using the densities of charged small molecules and mobile ions in the solvent. A solution for mesh generation for biomolecular systems is supplied, which is an essential component for the finite element and boundary element computations. The uncoupled Smoluchowski equation and Poisson-Boltzmann equation are considered as special cases of the PNPE in the numerical algorithm, and therefore can be solved in this framework as well. Two types of computations are reported in the results: stationary PNPE and time-dependent SE or Nernst-Planck equations solutions. A biological application of the first type is the ionic density distribution around a fragment of DNA determined by the equilibrium PNPE. The stationary PNPE with nonzero flux is also studied for a simple model system, and leads to an observation that the interference on electrostatic field of the substrate charges strongly affects the reaction rate coefficient. The second is a time-dependent diffusion process: the consumption of the neurotransmitter acetylcholine by acetylcholinesterase, determined by the SE and a single uncoupled solution of the Poisson-Boltzmann equation. The electrostatic effects, counterion compensation, spatiotemporal distribution, and diffusion-controlled reaction kinetics are analyzed and different methods are compared.

A study of methods to predict and measure the transmission of sound through the walls of light aircraft. Integration of certain singular boundary element integrals for applications in linear acoustics

NASA Technical Reports Server (NTRS)

Zimmerle, D.; Bernhard, R. J.

1985-01-01

An alternative method for performing singular boundary element integrals for applications in linear acoustics is discussed. The method separates the integral of the characteristic solution into a singular and nonsingular part. The singular portion is integrated with a combination of analytic and numerical techniques while the nonsingular portion is integrated with standard Gaussian quadrature. The method may be generalized to many types of subparametric elements. The integrals over elements containing the root node are considered, and the characteristic solution for linear acoustic problems are examined. The method may be generalized to most characteristic solutions.

Isotropic Huygens dipoles and multipoles with colloidal particles

NASA Astrophysics Data System (ADS)

Dezert, Romain; Richetti, Philippe; Baron, Alexandre

2017-11-01

Huygens sources are elements that scatter light in the forward direction as used in the Huygens-Fresnel principle. They have remained fictitious until recently when experimental systems have been fabricated. In this Rapid Communication, we propose isotropic meta-atoms that act as Huygens sources. Using clusters of plasmonic or dielectric colloidal particles, Huygens dipoles that resonate at visible frequencies can be achieved with scattering cross sections as high as five times the geometric cross section of the particle surpassing anything achievable with a hypothetical simple spherical particle. Examples are given that predict extremely broadband scattering in the forward direction over a 1000 nm wavelength range at optical frequencies. These systems are important to the fields of nanoantennas, metamaterials, and wave physics in general as well as any application that requires local control over the radiation properties of a system as in solar cells or biosensing.

Heat load studies of a water-cooled minichannel monochromator for synchrotron x-ray beams

NASA Astrophysics Data System (ADS)

Freund, Andreas K.; Arthur, John R.; Zhang, Lin

1997-12-01

We fabricated a water-cooled silicon monochromator crystal with small channels for the special case of a double-crystal fixed-exit monochromator design where the beam walks across the crystal when the x-ray energy is changed. The two parts of the cooled device were assembled using a new technique based on low melting point solder. The bending of the system produced by this technique could be perfectly compensated by mechanical counter-bending. Heat load tests of the monochromator in a synchrotron beam of 75 W total power, 3 mm high and 15 mm wide, generated by a multipole wiggler at SSRL, showed that the thermal slope error of the crystal is 1 arcsec/40 W power, in full agreement with finite element analysis. The cooling scheme is adequate for bending magnet beamlines at the ESRF and present wiggler beamlines at the SSRL.

Relativistic many-body calculation of energies, transition rates, lifetimes, and multipole polarizabilities in Cs-like La iii

NASA Astrophysics Data System (ADS)

Safronova, U. I.; Safronova, M. S.

2014-05-01

Excitation energies of the [Xe]nd (n =5-9), [Xe]ns (n =6-10), [Xe]np (n =6-9), [Xe]nf (n =4-8), and [Xe]ng (n =5-8) states in La iii, where [Xe] = 1s22s22p63s23p63d104s24p64d105s25p6, are evaluated. Electric dipole matrix elements for the allowed transitions between the low-lying [Xe]nd, [Xe]ns, [Xe]np, [Xe]nf, and [Xe]ng states in the La iii ion are calculated using the high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions are included to all orders of perturbation theory. Recommended values are provided for a large number of electric dipole matrix elements, oscillator strengths, transition rates, and lifetimes. Scalar and tensor polarizabilities of the states listed above are evaluated. The uncertainties of the recommended values are estimated. Electric quadrupole and magnetic dipole matrix elements are calculated to determine lifetimes of the 5d5/2 and 6s metastable levels. The ground-state E1, E2, and E3 static polarizabilities are calculated. This work provides recommended values critically evaluated for their accuracy for a number of La iii atomic properties for use in planning and analysis of various experiments as well as theoretical modeling.

High-Accuracy Finite Element Method: Benchmark Calculations

NASA Astrophysics Data System (ADS)

Gusev, Alexander; Vinitsky, Sergue; Chuluunbaatar, Ochbadrakh; Chuluunbaatar, Galmandakh; Gerdt, Vladimir; Derbov, Vladimir; Góźdź, Andrzej; Krassovitskiy, Pavel

2018-02-01

We describe a new high-accuracy finite element scheme with simplex elements for solving the elliptic boundary-value problems and show its efficiency on benchmark solutions of the Helmholtz equation for the triangle membrane and hypercube.

Geochemistry of K/T boundaries in India and contributions of Deccan volcanism

NASA Technical Reports Server (NTRS)

Bhandari, N.; Gupta, M.; Pandey, J.; Shukla, P. N.

1988-01-01

Three possible Cretaceous/Tertiary (K/T) boundary sections in the Indian subcontinent were studied for their geochemical and fossil characteristics. These include two marine sections of Meghalaya and Zanskar and one continental section of Nagpur. The Um Sohryngkew river section of Meghalaya shows a high iridium, osmium, iron, cobalt, nickel and chromium concentration in a 1.5 cm thick limonitic layer about 30 cm below the planktonic Cretaceous-Palaeocene boundary identified by the characteristic fossils. The Bottaccione and Contessa sections at Gubbio were also analyzed for these elements. The geochemical pattern at the boundary at the Um Sohryngkew river and Gubbio sections are similar but the peak concentrations and the enrichment factors are different. The biological boundary is not as sharp as the geochemical boundary and the extinction appears to be a prolonged process. The Zanskar section shows, in general, similar concentration of the siderophile, lithophile and rare earth elements but no evidence of enrichment of siderophiles has so far been observed. The Takli section is a shallow inter-trappean deposit within the Deccan province, sandwiched between flow 1 and flow 2. The geochemical stratigraphy of the inter-trappeans is presented. The various horizons of ash, clay and marl show concentration of Fe and Co, generally lower than the adjacent basalts. Two horizons of slight enrichment of iridium are found within the ash layers, one near the contact of flow 1 and other near the contact of flow 2, where iridium occurs at 170 and 260 pg/g. These levels are lower by a factor of 30 compared to Ir concentration in the K/T boundary in Meghalaya section. If the enhanced level of some elements in a few horizons of the ash layer are considered as volcanic contribution by some fractionation processes than the only elements for which it occurs are REE, Ir and possibly Cr.

Integral representation of channel flow with interacting particles

NASA Astrophysics Data System (ADS)

Fouxon, Itzhak; Ge, Zhouyang; Brandt, Luca; Leshansky, Alexander

2017-12-01

We construct a boundary integral representation for the low-Reynolds-number flow in a channel in the presence of freely suspended particles (or droplets) of arbitrary size and shape. We demonstrate that lubrication theory holds away from the particles at horizontal distances exceeding the channel height and derive a multipole expansion of the flow which is dipolar to the leading approximation. We show that the dipole moment of an arbitrary particle is a weighted integral of the stress and the flow at the particle surface, which can be determined numerically. We introduce the equation of motion that describes hydrodynamic interactions between arbitrary, possibly different, distant particles, with interactions determined by the product of the mobility matrix and the dipole moment. Further, the problem of three identical interacting spheres initially aligned in the streamwise direction is considered and the experimentally observed "pair exchange" phenomenon is derived analytically and confirmed numerically. For nonaligned particles, we demonstrate the formation of a configuration with one particle separating from a stable pair. Our results suggest that in a dilute initially homogenous particulate suspension flowing in a channel the particles will eventually separate into singlets and pairs.

Resolution of identity approximation for the Coulomb term in molecular and periodic systems.

PubMed

Burow, Asbjörn M; Sierka, Marek; Mohamed, Fawzi

2009-12-07

A new formulation of resolution of identity approximation for the Coulomb term is presented, which uses atom-centered basis and auxiliary basis functions and treats molecular and periodic systems of any dimensionality on an equal footing. It relies on the decomposition of an auxiliary charge density into charged and chargeless components. Applying the Coulomb metric under periodic boundary conditions constrains the explicit form of the charged part. The chargeless component is determined variationally and converged Coulomb lattice sums needed for its determination are obtained using chargeless linear combinations of auxiliary basis functions. The lattice sums are partitioned in near- and far-field portions which are treated through an analytical integration scheme employing two- and three-center electron repulsion integrals and multipole expansions, respectively, operating exclusively in real space. Our preliminary implementation within the TURBOMOLE program package demonstrates consistent accuracy of the method across molecular and periodic systems. Using common auxiliary basis sets the errors of the approximation are small, in average about 20 muhartree per atom, for both molecular and periodic systems.

Resolution of identity approximation for the Coulomb term in molecular and periodic systems

NASA Astrophysics Data System (ADS)

Burow, Asbjörn M.; Sierka, Marek; Mohamed, Fawzi

2009-12-01

A new formulation of resolution of identity approximation for the Coulomb term is presented, which uses atom-centered basis and auxiliary basis functions and treats molecular and periodic systems of any dimensionality on an equal footing. It relies on the decomposition of an auxiliary charge density into charged and chargeless components. Applying the Coulomb metric under periodic boundary conditions constrains the explicit form of the charged part. The chargeless component is determined variationally and converged Coulomb lattice sums needed for its determination are obtained using chargeless linear combinations of auxiliary basis functions. The lattice sums are partitioned in near- and far-field portions which are treated through an analytical integration scheme employing two- and three-center electron repulsion integrals and multipole expansions, respectively, operating exclusively in real space. Our preliminary implementation within the TURBOMOLE program package demonstrates consistent accuracy of the method across molecular and periodic systems. Using common auxiliary basis sets the errors of the approximation are small, in average about 20 μhartree per atom, for both molecular and periodic systems.

Comparison of three-dimensional poisson solution methods for particle-based simulation and inhomogeneous dielectrics.

PubMed

Berti, Claudio; Gillespie, Dirk; Bardhan, Jaydeep P; Eisenberg, Robert S; Fiegna, Claudio

2012-07-01

Particle-based simulation represents a powerful approach to modeling physical systems in electronics, molecular biology, and chemical physics. Accounting for the interactions occurring among charged particles requires an accurate and efficient solution of Poisson's equation. For a system of discrete charges with inhomogeneous dielectrics, i.e., a system with discontinuities in the permittivity, the boundary element method (BEM) is frequently adopted. It provides the solution of Poisson's equation, accounting for polarization effects due to the discontinuity in the permittivity by computing the induced charges at the dielectric boundaries. In this framework, the total electrostatic potential is then found by superimposing the elemental contributions from both source and induced charges. In this paper, we present a comparison between two BEMs to solve a boundary-integral formulation of Poisson's equation, with emphasis on the BEMs' suitability for particle-based simulations in terms of solution accuracy and computation speed. The two approaches are the collocation and qualocation methods. Collocation is implemented following the induced-charge computation method of D. Boda et al. [J. Chem. Phys. 125, 034901 (2006)]. The qualocation method is described by J. Tausch et al. [IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 20, 1398 (2001)]. These approaches are studied using both flat and curved surface elements to discretize the dielectric boundary, using two challenging test cases: a dielectric sphere embedded in a different dielectric medium and a toy model of an ion channel. Earlier comparisons of the two BEM approaches did not address curved surface elements or semiatomistic models of ion channels. Our results support the earlier findings that for flat-element calculations, qualocation is always significantly more accurate than collocation. On the other hand, when the dielectric boundary is discretized with curved surface elements, the two methods are essentially equivalent; i.e., they have comparable accuracies for the same number of elements. We find that ions in water--charges embedded in a high-dielectric medium--are harder to compute accurately than charges in a low-dielectric medium.

Analysis Software

NASA Technical Reports Server (NTRS)

1994-01-01

General Purpose Boundary Element Solution Technology (GPBEST) software employs the boundary element method of mechanical engineering analysis, as opposed to finite element. It is, according to one of its developers, 10 times faster in data preparation and more accurate than other methods. Its use results in less expensive products because the time between design and manufacturing is shortened. A commercial derivative of a NASA-developed computer code, it is marketed by Best Corporation to solve problems in stress analysis, heat transfer, fluid analysis and yielding and cracking of solids. Other applications include designing tractor and auto parts, household appliances and acoustic analysis.

Thermal finite-element analysis of space shuttle main engine turbine blade

NASA Technical Reports Server (NTRS)

Abdul-Aziz, Ali; Tong, Michael T.; Kaufman, Albert

1987-01-01

Finite-element, transient heat transfer analyses were performed for the first-stage blades of the space shuttle main engine (SSME) high-pressure fuel turbopump. The analyses were based on test engine data provided by Rocketdyne. Heat transfer coefficients were predicted by performing a boundary-layer analysis at steady-state conditions with the STAN5 boundary-layer code. Two different peak-temperature overshoots were evaluated for the startup transient. Cutoff transient conditions were also analyzed. A reduced gas temperature profile based on actual thermocouple data was also considered. Transient heat transfer analyses were conducted with the MARC finite-element computer code.

On Raviart-Thomas and VMS formulations for flow in heterogeneous materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Turner, Daniel Zack

It is well known that the continuous Galerkin method (in its standard form) is not locally conservative, yet many stabilized methods are constructed by augmenting the standard Galerkin weak form. In particular, the Variational Multiscale (VMS) method has achieved popularity for combating numerical instabilities that arise for mixed formulations that do not otherwise satisfy the LBB condition. Among alternative methods that satisfy local and global conservation, many employ Raviart-Thomas function spaces. The lowest order Raviart-Thomas finite element formulation (RT0) consists of evaluating fluxes over the midpoint of element edges and constant pressures within the element. Although the RT0 element posesmore » many advantages, it has only been shown viable for triangular or tetrahedral elements (quadrilateral variants of this method do not pass the patch test). In the context of heterogenous materials, both of these methods have been used to model the mixed form of the Darcy equation. This work aims, in a comparative fashion, to evaluate the strengths and weaknesses of either approach for modeling Darcy flow for problems with highly varying material permeabilities and predominantly open flow boundary conditions. Such problems include carbon sequestration and enhanced oil recovery simulations for which the far-field boundary is typically described with some type of pressure boundary condition. We intend to show the degree to which the VMS formulation violates local mass conservation for these types of problems and compare the performance of the VMS and RT0 methods at boundaries between disparate permeabilities.« less

A finite element conjugate gradient FFT method for scattering

NASA Technical Reports Server (NTRS)

Collins, Jeffery D.; Zapp, John; Hsa, Chang-Yu; Volakis, John L.

1990-01-01

An extension of a two dimensional formulation is presented for a three dimensional body of revolution. With the introduction of a Fourier expansion of the vector electric and magnetic fields, a coupled two dimensional system is generated and solved via the finite element method. An exact boundary condition is employed to terminate the mesh and the fast fourier transformation (FFT) is used to evaluate the boundary integrals for low O(n) memory demand when an iterative solution algorithm is used. By virtue of the finite element method, the algorithm is applicable to structures of arbitrary material composition. Several improvements to the two dimensional algorithm are also described. These include: (1) modifications for terminating the mesh at circular boundaries without distorting the convolutionality of the boundary integrals; (2) the development of nonproprietary mesh generation routines for two dimensional applications; (3) the development of preprocessors for interfacing SDRC IDEAS with the main algorithm; and (4) the development of post-processing algorithms based on the public domain package GRAFIC to generate two and three dimensional gray level and color field maps.

Overview of the mechanisms that could explain the 'Boundary Exchange' at the land-ocean contact.

PubMed

Jeandel, Catherine

2016-11-28

Land to ocean transfer of material largely controls the chemical composition of seawater and the global element cycles. Oceanic isotopic budgets of chemical species, macro- and micronutrients (e.g. Nd, Sr, Si, Mg, Zn, Mo and Ni) have revealed an imbalance between their sources and sinks. Radiogenic isotope budgets underlined the importance of taking into account continental margins as a source of elements to oceans. They also highlighted that the net land-ocean inputs of chemical species probably result from particle-dissolved exchange processes, named 'Boundary Exchange'. Yet, locations where 'Boundary Exchange' occurs are not clearly identified and reviewed here: discharge of huge amount of freshly weathered particles at the river mouths, submarine weathering of deposited sediments along the margins, submarine groundwater discharges and subterranean estuaries. As a whole, we conclude that all of them might contribute to 'Boundary Exchange'. Highlighting their specific roles and the processes at play is a key scientific issue for the second half of GEOTRACES.This article is part of the themed issue 'Biological and climatic impacts of ocean trace element chemistry'. © 2016 The Author(s).

Overview of the mechanisms that could explain the ‘Boundary Exchange’ at the land–ocean contact

PubMed Central

2016-01-01

Land to ocean transfer of material largely controls the chemical composition of seawater and the global element cycles. Oceanic isotopic budgets of chemical species, macro- and micronutrients (e.g. Nd, Sr, Si, Mg, Zn, Mo and Ni) have revealed an imbalance between their sources and sinks. Radiogenic isotope budgets underlined the importance of taking into account continental margins as a source of elements to oceans. They also highlighted that the net land–ocean inputs of chemical species probably result from particle-dissolved exchange processes, named ‘Boundary Exchange’. Yet, locations where ‘Boundary Exchange’ occurs are not clearly identified and reviewed here: discharge of huge amount of freshly weathered particles at the river mouths, submarine weathering of deposited sediments along the margins, submarine groundwater discharges and subterranean estuaries. As a whole, we conclude that all of them might contribute to ‘Boundary Exchange’. Highlighting their specific roles and the processes at play is a key scientific issue for the second half of GEOTRACES. This article is part of the themed issue ‘Biological and climatic impacts of ocean trace element chemistry’. PMID:29035253

Dual boundary element formulation for elastoplastic fracture mechanics

NASA Astrophysics Data System (ADS)

Leitao, V.; Aliabadi, M. H.; Rooke, D. P.

1995-01-01

In this paper the extension of the dual boundary element method (DBEM) to the analysis of elastoplastic fracture mechanics (EPFM) problems is presented. The dual equations of the method are the displacement and the traction boundary integral equations. When the displacement equation is applied on one of the crack surfaces and the traction equation on the other, general mixed-mode crack problems can be solved with a single-region formulation. In order to avoid collocation at crack tips, crack kinks and crack-edge corners, both crack surfaces are discretized with discontinuous quadratic boundary elements. The elasto-plastic behavior is modelled through the use of an approximation for the plastic component of the strain tensor on the region expected to yield. This region is discretized with internal quadratic, quadrilateral and/or triangular cells. This formulation was implemented for two-dimensional domains only, although there is no theoretical or numerical limitation to its application to three-dimensional ones. A center-cracked plate and a slant edge-cracked plate subjected to tensile load are analysed and the results are compared with others available in the literature. J-type integrals are calculated.

Stabilization of time domain acoustic boundary element method for the exterior problem avoiding the nonuniqueness.

PubMed

Jang, Hae-Won; Ih, Jeong-Guon

2013-03-01

The time domain boundary element method (TBEM) to calculate the exterior sound field using the Kirchhoff integral has difficulties in non-uniqueness and exponential divergence. In this work, a method to stabilize TBEM calculation for the exterior problem is suggested. The time domain CHIEF (Combined Helmholtz Integral Equation Formulation) method is newly formulated to suppress low order fictitious internal modes. This method constrains the surface Kirchhoff integral by forcing the pressures at the additional interior points to be zero when the shortest retarded time between boundary nodes and an interior point elapses. However, even after using the CHIEF method, the TBEM calculation suffers the exponential divergence due to the remaining unstable high order fictitious modes at frequencies higher than the frequency limit of the boundary element model. For complete stabilization, such troublesome modes are selectively adjusted by projecting the time response onto the eigenspace. In a test example for a transiently pulsating sphere, the final average error norm of the stabilized response compared to the analytic solution is 2.5%.

High-Speed Boundary-Layer Transition Induced by an Isolated Roughness Element

NASA Technical Reports Server (NTRS)

Kegerise, Michael A.; Owens, Lewis R.; King, Rudolph A.

2010-01-01

Progress on an experimental effort to quantify the instability mechanisms associated with roughness-induced transition in a high-speed boundary layer is reported in this paper. To simulate the low-disturbance environment encountered during high-altitude flight, the experimental study was performed in the NASA-Langley Mach 3.5 Supersonic Low-Disturbance Tunnel. A flat plate trip sizing study was performed first to identify the roughness height required to force transition. That study, which included transition onset measurements under both quiet and noisy freestream conditions, confirmed the sensitivity of roughness-induced transition to freestream disturbance levels. Surveys of the laminar boundary layer on a 7deg half-angle sharp-tipped cone were performed via hot-wire anemometry and pitot-pressure measurements. The measured mean mass-flux and Mach-number profiles agreed very well with computed mean-flow profiles. Finally, surveys of the boundary layer developing downstream of an isolated roughness element on the cone were performed. The measurements revealed an instability in the far wake of the roughness element that grows exponentially and has peak frequencies in the 150 to 250 kHz range.

Atom Probe Tomography of Phase and Grain Boundaries in Experimentally-Deformed and Hot-Pressed Wehrlite

NASA Astrophysics Data System (ADS)

Cukjati, J.; Parman, S. W.; Cooper, R. F.; Zhao, N.

2017-12-01

Atom probe tomography (APT) was used to characterize the chemistry of three grain boundaries: an olivine-olivine (ol-ol) and olivine-clinopyroxene (ol-cpx) boundary in fine-grained experimentally-deformed wehrlite and an ol-cpx boundary in a fine-grained, hot-pressed wehrlite. Grain boundaries were extracted and formed into APT tips using a focused ion beam (FIB). The tips were analyzed in a reflectron-equipped LEAP4000HR (Harvard University) at 1% or 0.5% detection rate, 5pJ laser energy and 100kHz pulse rate. Total ion counts are between 40 and 100 million per tip. Examination of grain and phase boundaries in wehrlite are of interest since slow-diffusing and olivine-incompatible cations present in cpx (e.g. Ca and Al) may control diffusion-accommodated grain boundary sliding and affect mantle rheology (Sundberg & Cooper, 2008). At steady state, ol-cpx aggregates are weaker than either ol or cpx end member, the results of which are not currently well-explained. We investigate grain boundary widths to understand the transport of olivine-incompatible elements. Widths of grain/phase boundary chemical segregation are between 3nm and 6nm for deformed ol-ol and ol-cpx samples; minimally-deformed (hot-pressed) samples having slightly wider chemical segregation widths. Chemical segregation widths were determined from profiles of Na, Al, P, Cl, K, Ca, or Ni, although not all listed elements can be used for all samples (e.g. Na, K segregation profiles can only be observed for ol-ol sample). These estimates are consistent with prior estimates of grain boundary segregation by atom probe tomography on ol-ol and opx-opx samples (Bachhav et al., 2015) and are less than ol-ol interface widths analyzed by STEM/EDX (Hiraga, Anderson, & Kohlstedt, 2007). STEM/EDX will be performed on deformed wehrlite to investigate chemical profile as a function of applied stress orientation and at length scales between those observable by APT and EPMA. Determination of phase boundary chemistry and structure allows for better modeling of the rheology of multiphase aggregates and better understanding of diffusive transport and storage of incompatible elements along grain boundaries.

Investigation of olivine and orthopyroxene grain boundaries by atom probe tomography

NASA Astrophysics Data System (ADS)

Krawczynski, M.; Skemer, P. A.; Bachhav, M.; Dong, Y.; Marquis, E. A.

2016-12-01

Accurate chemical analysis at grain boundaries is challenging by traditional microscopic techniques, especially for poor conducting geological samples. Atom probe tomography (APT) is a unique technique that can elucidate chemistry and 3-D distribution of elements within a sample volume at the sub-nanometer length scale. With advances in laser and sample preparation techniques in the last decade, APT is now successfully applied to a wide range of poor conducting materials like metal oxides, ceramics, and biological minerals. In this study, we apply the APT technique to investigate the grain boundary chemistry of orthopyroxene (opx) and olivine. These minerals are the most abundant in the upper mantle and their grain boundaries may be important geochemical reservoirs in Earth. Moreover, physical properties such as grain boundary diffusivity, conductivity, and mobility, are likely influenced by the presence or absence of impurities. Single crystals of opx and olivine grains, separated from a San Carlos xenolith, were deformed at 1 GPa and 1500 K. Plastic deformation promoted dynamic recrystallization, creating new grain boundaries within a chemically homogeneous medium. Needle shaped specimens of opx-opx and olivine-olivine grain boundaries were prepared using standard lift out techniques and a dual beam focused ion beam (FIB). APT analyses were performed in laser mode with laser energy of 50 pJ/pulse, repetition rate of 200 kHz, and detection rate of 1%. A 3-D distribution of elements was reconstructed and 1-D profiles across the grain boundary have been calculated. Fe, Al, and Ca show enrichments at the grain boundaries for both phases, consistent with previous studies that used STEM/EDX or EPMA techniques. Although qualitatively similar, the spatial resolution of the APT method is significantly better than other methods, and our data show that the grain-boundary enrichment of minor elements in both olivine and pyroxene compositions is limited to a region no greater than 2-4 nm thick. These new data place constraints on the thickness of the grain boundary zone with unparalleled precision, allowing more accurate calculation of partition coefficients as well as diffusion coefficients from experimental studies of grain boundary diffusion.

Eigenvalues of Rectangular Waveguide Using FEM With Hybrid Elements

NASA Technical Reports Server (NTRS)

Deshpande, Manohar D.; Hall, John M.

2002-01-01

A finite element analysis using hybrid triangular-rectangular elements is developed to estimate eigenvalues of a rectangular waveguide. Use of rectangular vector-edge finite elements in the vicinity of the PEC boundary and triangular elements in the interior region more accurately models the physical nature of the electromagnetic field, and consequently quicken the convergence.

Mesh Deformation Based on Fully Stressed Design: The Method and Two-Dimensional Examples

NASA Technical Reports Server (NTRS)

Hsu, Su-Yuen; Chang, Chau-Lyan

2007-01-01

Mesh deformation in response to redefined boundary geometry is a frequently encountered task in shape optimization and analysis of fluid-structure interaction. We propose a simple and concise method for deforming meshes defined with three-node triangular or four-node tetrahedral elements. The mesh deformation method is suitable for large boundary movement. The approach requires two consecutive linear elastic finite-element analyses of an isotropic continuum using a prescribed displacement at the mesh boundaries. The first analysis is performed with homogeneous elastic property and the second with inhomogeneous elastic property. The fully stressed design is employed with a vanishing Poisson s ratio and a proposed form of equivalent strain (modified Tresca equivalent strain) to calculate, from the strain result of the first analysis, the element-specific Young s modulus for the second analysis. The theoretical aspect of the proposed method, its convenient numerical implementation using a typical linear elastic finite-element code in conjunction with very minor extra coding for data processing, and results for examples of large deformation of two-dimensional meshes are presented in this paper. KEY WORDS: Mesh deformation, shape optimization, fluid-structure interaction, fully stressed design, finite-element analysis, linear elasticity, strain failure, equivalent strain, Tresca failure criterion

Effect of truncated cone roughness element density on hydrodynamic drag

NASA Astrophysics Data System (ADS)

Womack, Kristofer; Schultz, Michael; Meneveau, Charles

2017-11-01

An experimental study was conducted on rough-wall, turbulent boundary layer flow with roughness elements whose idealized shape model barnacles that cause hydrodynamic drag in many applications. Varying planform densities of truncated cone roughness elements were investigated. Element densities studied ranged from 10% to 79%. Detailed turbulent boundary layer velocity statistics were recorded with a two-component LDV system on a three-axis traverse. Hydrodynamic roughness length (z0) and skin-friction coefficient (Cf) were determined and compared with the estimates from existing roughness element drag prediction models including Macdonald et al. (1998) and other recent models. The roughness elements used in this work model idealized barnacles, so implications of this data set for ship powering are considered. This research was supported by the Office of Naval Research and by the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program.

Geochemical comparison of K-T boundaries from the Northern and Southern Hemispheres

NASA Technical Reports Server (NTRS)

Tredous, M.; Verhagen, B. TH.; Hart, R. J.; Dewit, C. B.; Smith, C. B.; Perch-Nielsen, K.; Sellschop, J. P. F.

1988-01-01

Closely spaced (cm-scale) traverses through the K-T boundary at Stevns Klint (Denmark), Woodside Creek (New Zealand) and a new Southern Hemisphere site at Richards Bay (South Africa) were subjected to trace element and isotopic (C, O, Sr) investigation. Intercomparison between these data-sets, and correlation with the broad K-T database available in the literature, indicate that the chemistry of the boundary clays is not globally constant. Variations are more common than similarities, both of absolute concentrations, and interelement ratios. For example, the chondrite normalized platinum-group elements (PGE) patterns of Stevns Klint are not like those of Woodside Creek, with the Pt/Os ratios showing the biggest variation. These differences in PGE patterns are difficult to explain by secondary alteration of a layer that was originally chemically homogeneous, especially for elements of such dubious crustal mobility as Os and Ir. The data also show that enhanced PGE concentrations, with similar trends to those of the boundary layers, occur in the Cretaceous sediments below the actual boundary at Stevns Klint and all three the New Zealand localities. This confirms the observations of others that the geochemistry of the boundary layers apparently does not record a unique component. It is suggested that terrestrial processes, eg. an extended period of Late Cretaceous volcanism can offer a satisfactory explanation for the features of the K-T geochemical anomaly. Such models would probably be more consistent with the observed stepwise, or gradual, palaeontological changes across this boundary, than the instant catastrophe predicated by the impact theory.

On the role of acoustic feedback in boundary-layer instability.

PubMed

Wu, Xuesong

2014-07-28

In this paper, the classical triple-deck formalism is employed to investigate two instability problems in which an acoustic feedback loop plays an essential role. The first concerns a subsonic boundary layer over a flat plate on which two well-separated roughness elements are present. A spatially amplifying Tollmien-Schlichting (T-S) wave between the roughness elements is scattered by the downstream roughness to emit a sound wave that propagates upstream and impinges on the upstream roughness to regenerate the T-S wave, thereby forming a closed feedback loop in the streamwise direction. Numerical calculations suggest that, at high Reynolds numbers and for moderate roughness heights, the long-range acoustic coupling may lead to absolute instability, which is characterized by self-sustained oscillations at discrete frequencies. The dominant peak frequency may jump from one value to another as the Reynolds number, or the distance between the roughness elements, is varied gradually. The second problem concerns the supersonic 'twin boundary layers' that develop along two well-separated parallel flat plates. The two boundary layers are in mutual interaction through the impinging and reflected acoustic waves. It is found that the interaction leads to a new instability that is absent in the unconfined boundary layer. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

An integral wall model for Large Eddy Simulation (iWMLES) and applications to developing boundary layers over smooth and rough plates

NASA Astrophysics Data System (ADS)

Yang, Xiang; Sadique, Jasim; Mittal, Rajat; Meneveau, Charles

2014-11-01

A new wall model for Large-Eddy-Simulations is proposed. It is based on an integral boundary layer method that assumes a functional form for the local mean velocity profile. The method, iWMLES, evaluates required unsteady and advective terms in the vertically integrated boundary layer equations analytically. The assumed profile contains a viscous or roughness sublayer, and a logarithmic layer with an additional linear term accounting for inertial and pressure gradient effects. The iWMLES method is tested in the context of a finite difference LES code. Test cases include developing turbulent boundary layers on a smooth flat plate at various Reynolds numbers, over flat plates with unresolved roughness, and a sample application to boundary layer flow over a plate that includes resolved roughness elements. The elements are truncated cones acting as idealized barnacle-like roughness elements that often occur in biofouling of marine surfaces. Comparisons with data show that iWMLES provides accurate predictions of near-wall velocity profiles in LES while, similarly to equilibrium wall models, its cost remains independent of Reynolds number and is thus significantly lower compared to standard zonal or hybrid wall models. This work is funded by ONR Grant N00014-12-1-0582 (Dr. R. Joslin, program manager).

Semidiscrete Galerkin modelling of compressible viscous flow past a circular cone at incidence. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Meade, Andrew James, Jr.

1989-01-01

A numerical study of the laminar and compressible boundary layer, about a circular cone in a supersonic free stream, is presented. It is thought that if accurate and efficient numerical schemes can be produced to solve the boundary layer equations, they can be joined to numerical codes that solve the inviscid outer flow. The combination of these numerical codes is competitive with the accurate, but computationally expensive, Navier-Stokes schemes. The primary goal is to develop a finite element method for the calculation of 3-D compressible laminar boundary layer about a yawed cone. The proposed method can, in principle, be extended to apply to the 3-D boundary layer of pointed bodies of arbitrary cross section. The 3-D boundary layer equations governing supersonic free stream flow about a cone are examined. The 3-D partial differential equations are reduced to 2-D integral equations by applying the Howarth, Mangler, Crocco transformations, a linear relation between viscosity, and a Blasius-type of similarity variable. This is equivalent to a Dorodnitsyn-type formulation. The reduced equations are independent of density and curvature effects, and resemble the weak form of the 2-D incompressible boundary layer equations in Cartesian coordinates. In addition the coordinate normal to the wall has been stretched, which reduces the gradients across the layer and provides high resolution near the surface. Utilizing the parabolic nature of the boundary layer equations, a finite element method is applied to the Dorodnitsyn formulation. The formulation is presented in a Petrov-Galerkin finite element form and discretized across the layer using linear interpolation functions. The finite element discretization yields a system of ordinary differential equations in the circumferential direction. The circumferential derivatives are solved by an implicit and noniterative finite difference marching scheme. Solutions are presented for a 15 deg half angle cone at angles of attack of 5 and 10 deg. The numerical solutions assume a laminar boundary layer with free stream Mach number of 7. Results include circumferential distribution of skin friction and surface heat transfer, and cross flow velocity distributions across the layer.

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.

On the existence of black holes in distorted Schwarzschild spacetime using marginally trapped surfaces

NASA Astrophysics Data System (ADS)

Pilkington, Terry

The classical definition of a black hole in terms of an event horizon relies on global properties of the spacetime. Realistic black holes have matter distributions surrounding them, which negates the asymptotic flatness needed for an event horizon. Using the (quasi-)local concept of marginally trapped surfaces, we investigate the Schwarzschild spacetime distorted by an axisymmetric matter distribution. We determine that it is possible to locate a future outer trapping horizon for a given foliation within certain value ranges of multipole moments. Furthermore, we show that there are no marginally trapped surfaces for arbitrary values of the multipole moment magnitudes. KEYWORDS: SCHWARZSCHILD; BLACK HOLE; DISTORTED SPACETIME; MARGINALLY TRAPPED SURFACE; FUTURE OUTER TRAPPING HORIZON

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.

Dielectric metamaterials with toroidal dipolar response

DOE PAGES

Basharin, Alexey A.; Kafesaki, Maria; Economou, Eleftherios N.; ...

2015-03-27

Toroidal multipoles are the terms missing in the standard multipole expansion; they are usually overlooked due to their relatively weak coupling to the electromagnetic fields. Here, we propose and theoretically study all-dielectric metamaterials of a special class that represent a simple electromagnetic system supporting toroidal dipolar excitations in the THz part of the spectrum. In addition, we show that resonant transmission and reflection of such metamaterials is dominated by toroidal dipole scattering, the neglect of which would result in a misunderstanding interpretation of the metamaterials’ macroscopic response. Due to the unique field configuration of the toroidal mode, the proposed metamaterialsmore » could serve as a platform for sensing or enhancement of light absorption and optical nonlinearities.« less

Higher Order Multipole Potentials and Electrostatic Screening Effects on Cohesive Energy and Bulk Modulus of Metallic Nanoparticles

NASA Astrophysics Data System (ADS)

Barakat, T.

2011-12-01

Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.

Experimental investigations of argon and xenon ion sources

NASA Technical Reports Server (NTRS)

Kaufman, H. R.

1975-01-01

The multipole thruster was used to investigate the use of argon and xenon propellants as possible alternatives to the electric thruster propellants of mercury and cesium. The multipole approach was used because of its general high performance level. The design employed, using flat and cylindrical rolled sections of sheet metal, was selected for ease of fabrication, design, assembly, and modification. All testing was conducted in a vacuum facility and the pumping was accomplished by a 0.8 m diffusion pump together with liquid nitrogen cooled liner. Minimum discharge losses were in the 200-250 ev. ion range for both argon and xenon. Flatness parameters were typically in the 0.70-0.75 range.

General quadrupolar statistical anisotropy: Planck limits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ramazanov, S.; Rubtsov, G.; Thorsrud, M.

2017-03-01

Several early Universe scenarios predict a direction-dependent spectrum of primordial curvature perturbations. This translates into the violation of the statistical isotropy of cosmic microwave background radiation. Previous searches for statistical anisotropy mainly focussed on a quadrupolar direction-dependence characterised by a single multipole vector and an overall amplitude g {sub *}. Generically, however, the quadrupole has a more complicated geometry described by two multipole vectors and g {sub *}. This is the subject of the present work. In particular, we limit the amplitude g {sub *} for different shapes of the quadrupole by making use of Planck 2015 maps. We alsomore » constrain certain inflationary scenarios which predict this kind of more general quadrupolar statistical anisotropy.« less

Possible connection between the location of the cutoff in the cosmic microwave background spectrum and the equation of state of dark energy.

PubMed

Enqvist, Kari; Sloth, Martin S

2004-11-26

We investigate a possible connection between the suppression of the power at low multipoles in the cosmic microwave background (CMB) spectrum and the late time acceleration. We show that, assuming a cosmic IR/UV duality between the UV cutoff and a global infrared cutoff given by the size of the future event horizon, the equation of state of the dark energy can be related to the apparent cutoff in the CMB spectrum. The present limits on the equation of state of dark energy are shown to imply an IR cutoff in the CMB multipole interval of 9>l>8.5.

Boundary elements; Proceedings of the Fifth International Conference, Hiroshima, Japan, November 8-11, 1983

NASA Astrophysics Data System (ADS)

Brebbia, C. A.; Futagami, T.; Tanaka, M.

The boundary-element method (BEM) in computational fluid and solid mechanics is examined in reviews and reports of theoretical studies and practical applications. Topics presented include the fundamental mathematical principles of BEMs, potential problems, EM-field problems, heat transfer, potential-wave problems, fluid flow, elasticity problems, fracture mechanics, plates and shells, inelastic problems, geomechanics, dynamics, industrial applications of BEMs, optimization methods based on the BEM, numerical techniques, and coupling.